Nanomaterials based therapeutics transform the ways of disease prevention, diagnosis and treatmen... more Nanomaterials based therapeutics transform the ways of disease prevention, diagnosis and treatment with increasing sophistications in nanotechnology at a breakneck pace, but very few could reach to the clinic due to inconsistencies in preclinical studies followed by regulatory hinderances. To tackle this, integrating the nanomedicine discovery with digital medicine provide technologies as tools of specific biological activity measurement. Hence, overcome the redundancies in nanomedicine discovery by the on-site data acquisition and analytics through integrating intelligent sensors and artificial intelligence (AI) or machine learning (ML). Integrated AI/ ML wearable sensors directly gather clinically relevant biochemical information from the subject's body and process data for physicians to make right clinical decision(s) in a time and cost-effective way. This review summarizes insights and recommend the infusion of actionable big data computation enabled sensors in burgeoning field of nanomedicine at academia, research institutes, and pharmaceutical industries, with a potential of clinical translation. Furthermore, many blind spots are present in modern clinically relevant computation, one of which could prevent ML-guided low-cost new nanomedicine development from being successfully translated into the clinic was also discussed.
Modern computer-assisted synthesis offers solid support for easy virtual screening of easily synt... more Modern computer-assisted synthesis offers solid support for easy virtual screening of easily synthesizable compounds. By using the synthetic accessibility score this restriction may be bypassed. In the present work, a chemical space of organic semiconductors is generated. Synthetic accessibility of generated organic semiconductors is studied using Synthetic accessibility (SA) score and Synthetic Bayesian classifier (SYBA) score. These methods are very fast. A significance difference is observed between results obtained from two groups. The distribution of predicted scores using two methods is also different. More research is required in this field. Generated organic semiconductors are screened on the basis of calculated scores. This study is indicating the potential of synthetic accessibility scores in the virtual screening. These faster methods are ideal for large scale screening.
Designing of molecules for drugs is important topic from many decades. The search of new drugs is... more Designing of molecules for drugs is important topic from many decades. The search of new drugs is very hard, and it is expensive process. Computer assisted framework can provide the fastest way to design and screen drug-like compounds. In present work, a multidimensional approach is introduced for the designing and screening of antioxidant compounds. Antioxidants play a crucial role in ensuring that the body's oxidizing and reducing species are kept in the proper balance, minimizing oxidative stress. Machine learning models are used to predict antioxidant activity. Three hydroxycinnamates are selected as standard antioxidants. Similar compounds are searched from ChEMBL database using chemical structural similarity method. The libraries of new compounds are generated using evolutionary method. New compounds are also designed using automatic decomposition and construction building blocks. The antioxidant activity of all designed and searched compounds is predicted using machine learning models. The chemical space of searched and generated compounds is envisioned using t-distributed stochastic neighbor embedding (t-SNE) method. Best compounds are shortlisted, and their synthetic accessibility is predicted to further facilitate the experimental chemists. The chemical similarity between standard and selected compounds is also studied using fingerprints and heatmap.
Organic solar cells have the potential to be the most cost-effective kind of energy. The small mo... more Organic solar cells have the potential to be the most cost-effective kind of energy. The small molecule acceptors (SMAs) and their chemical structure influence the efficiency of OSCs. This study presents a multidimensional methodology for the screening of organic semiconductors. Over 40 machine learning (ML) models are tested to identify the optimal ML model. The LGBM regressor model is considered to be the finest approach. Its hyperparameters are tuned to enhance their predictive capabilities. The design of 5000 SMAs are achieved by the Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) approach. Experimental chemists may employ ML to select the most suitable SMAs.
Journal of Photochemistry & Photobiology, A: Chemistry, 2024
Non-invasive imaging tools are essential for diagnosis of complex disease. Photoacoustic (PA) ima... more Non-invasive imaging tools are essential for diagnosis of complex disease. Photoacoustic (PA) imaging is a multiscale noninvasive imaging modality with high resolution and sensitivity for deep-seated pathologies. However, microenvironment of some pathologies produce PA signals compromising the optical resolution of PA imaging. This demands the construction of PA imaging agents to avoid the low signal to noise ratio with improved resolution and sensitivity. In this study, we use machine learning to design the IDT-based polymers with their absorption coefficient in NIR-I region. We used the database of polymer structures and properties to identify promising candidates for PAI. The models were then used to predict the properties of new IDT-based polymers with optimized absorption, biocompatibility and acoustic performance. Several promising candidates were identified and their in silico synthesis potential and PA imaging performance was predicted. The results demonstrates the potential of machine learning-guided polymers design for PA imaging agents and suggest that IDT-based polymers could be a valuable addition to the toolkit of PA imaging contrast agents.
Data-driven material design has gained the position of "fourth paradigm" with the first three bei... more Data-driven material design has gained the position of "fourth paradigm" with the first three being experiments, theory, and simulation. The statistical analysis and visualization of data can provide many information about hidden trends of data. It also can help to plan future material design in efficient way. Traditional methods need long experimental time and much money. Data driven research has become new hope to revolutionize materials discovery. A detail statistical and visualization analysis of Harvard organic photovoltaic database is performed. Various new information is found. Similarity analysis is also performed. Famous experimentally reported nonfullerene small acceptors are selected as reference molecules. Very less similarity is found that is indicating that acceptors in Harvard organic photovoltaic database are much different from acceptors that are reported in literature. The molecules in database are not suitable acceptors, however, their suitable combination can result efficient acceptors of organic solar cells. New acceptors are designed using some building block from database and their electronic properties are studied using density functional theory. Our data mining assisted material design framework is based on unique approach that is rare in photovoltaics research. This framework will be helpful to find versatile building blocks.
This research reported electro-static junctions between carbon nanotubes (CNT) and graphitic carb... more This research reported electro-static junctions between carbon nanotubes (CNT) and graphitic carbon nitride (CCN) with enhanced photocatalytic properties. The CNT and CCN formed the CTCN (CNT/CCN) by the electrostatistic driving force under hydrothermal methodology. The materials fabrication was confirmed by using different analyzing techniques such as SEM, TEM, XRD, and FTIR (etc). Also, the photocatalytic ability was studied by the degradation of R-610 under visible light irradiation. The CTCN-1 possess the higher degradation rate 0.0105 min − 1 and higher current density 0.19 μA/cm 2 as compare to other, CTCN-2 (0.0088 min − 1 , 0.16 μA/cm 2), CTCN-3 (0.0065 min − 1 , 0.12 μA/cm 2) and CCN (0.0035 min − 1 , 0.10 μA/cm 2). The combining of CNT with CCN in a specific amount reduces the structure defects in graphitic carbon nitride by reducing the charge recombination ability. Ion-trapping experiments showed that superoxide radicals and holes are the most generated and effective photogenerated species to accomplish the degradation of R-610 (rhodamine-610) under visible light irradiation.
A novel graphene nanoplatelets (GNP) bridge between two semiconductors (AgBr and graphitic carbon... more A novel graphene nanoplatelets (GNP) bridge between two semiconductors (AgBr and graphitic carbon nitride) was created to boost photoelectrochemical performance. The heterojunction created makes the whole system a Z-scheme catalyst. For the construction of this catalyst, the syringe pump methodology was adopted and different analytical techniques were used for the confirmation of structure and morphology. High angle annular dark field (HAADF), dark field (DF), DF-4 and DF-2 techniques, using Z-contrast phenomena, confirmed the heterostructure (ABGCN) and its composition. The constructed structure showed an enhanced photoelectrochemical and catalytic property against 'acute toxicity category-III (MM)' and 'category-IV (tetracycline hydrochloride (TH))' organic pollutants. The constructed catalyst degraded the MM in 57 min and the TH in 35 min with degradation rates of 0.01489 min −1 and 0.02387 min −1 , respectively, due to the accumulation of photogenerated electrons on the conduction band (CB) of g-C 3 N 4 and photogenerated holes on the valence band (VB) of AgBr by the transformation of charges through the graphene bridge. An ion trapping study also revealed that •O 2 and h + were the active species which actively participated in the photocatalytic reaction.
In present study, a multiscale computational analysis is performed to understand the impact of st... more In present study, a multiscale computational analysis is performed to understand the impact of structural modification through electron-deficient group substitution on the electronic and molecular behavior of small molecule acceptors. Charge distribution of small molecule acceptors has significantly changed on the variation of number and strength of electron-deficient substituents. This led to electrostatic potential difference between different parts of molecules. Impact of electrostatic interactions on the exciton binding energy is also studied. With the increase of strength of terminal electron-deficient group, transition dipole moment has significantly increased and exciton binding decreased. Small molecule acceptors with more electron-deficient atom or groups will show faster charge transfer. Radial distribution function analysis has indicated increased intermolecular interactions with the increase of electron-deficient character on peripheries of molecules. The cyanated small molecule acceptors are promising candidate for organic solar cells.
With the advancement in nanotechnology, we are experiencing transformation in world order with de... more With the advancement in nanotechnology, we are experiencing transformation in world order with deep insemination of nanoproducts from basic necessities to advanced electronics, health care products and medicines. Therefore, nanoproducts, however, can have negative side effects and must be strictly monitored to avoid negative outcomes. Future toxicity and safety challenges regarding nanomaterial incorporation into consumer products, including rapid addition of nanomaterials with diverse functionalities and attributes, highlight the limitations of traditional safety evaluation tools. Currently, artificial intelligence Fig. 1 Illustration of the adverse outcome pathway (AOP) from ref. 9, with permission from Wiley [2009]. 9
The severe threat posed by heavy-metal-containing alkali halides to environment and humans demand... more The severe threat posed by heavy-metal-containing alkali halides to environment and humans demands heavy-metal-free alkali halides without compromising their exceptional optoelectronic characteristics. In this study, manganese doped cesium iodide (CsI:Mn 2+ ) nanoparticles (NPs) were synthesized via the hot injection method, while retaining their optoelectronic attributes. Results corroborate manganese doping has no noticeable effect on blue emission of CsI NPs and shows well-dispersed particles with an average size of 10 nm. Due to the strong fluorescence, the CsI:Mn 2+ NPs can be used for cell imaging, and have demonstrated the exceptional computed X-ray tomography (CT) and magnetic resonance imaging (MRI) imaging potential as compared to the conventional clinical and nanosized manganese contrast agents. These findings have thus broadened the scope of potential biomedical applications of this kind of NPs for theranostics.
Nanoscale matter has unique attributes that potentiate their widespread application from biomedic... more Nanoscale matter has unique attributes that potentiate their widespread application from biomedicine, engineering, food, cosmetics, sensing, to energy. Due to the rapid industrialization of engineered nanomaterials (ENMs) as a result of increasing consumer interests, more ENMs will be released into the environment, greatly increasing the probability of their contact with humans. Once these ENMs enter the human body or an ecosystem, they may initiate various biochemical responses in unprecedented ways, thus raising important concerns in regard to their effects on human health and the ecosystem. Here, the shifts in the intricate metabolic pathways instigated by ENMs are highlighted and those altered metabolic changes are extrapolated for the elucidation of environmental health and risk assessment. Furthermore, the toxico-metabolomics knowledge of ENMs provides the opportunity to design novel nanomedicine with high efficacies by capitalizing on their abilities to rewire metabolic networks for the treatment of diseases.
Radio-and photodynamic therapies are the first line of cancer treatments but suffer from poor lig... more Radio-and photodynamic therapies are the first line of cancer treatments but suffer from poor light penetration and less radiation accumulation in soft tissues with high radiation toxicity. Therefore, a multifunctional nanoplatform with diagnosis-assisted synergistic radio-and photodynamic therapy and tools facilitating early prognosis are urgently needed to fight the war against cancer. Further, integrating cancer therapy with untargeted metabolomic analysis would collectively offer clinical pertinence through facilitating early diagnosis and prognosis. Here, we enriched scintillation of CeF 3 nanoparticles (NPs) through codoping Tb 3+ and Gd 3+ (CeF 3 :Gd 3+ ,Tb 3+ ) for viable clinical approach in the treatment of deep-seated tumors. The codoped CeF 3 :Gd 3+ ,Tb 3+ scintillating theranostic NPs were then coated with mesoporous silica, followed by loading with rose bengal (CGTS-RB) for later computed tomography (CT)-and magnetic resonance image (MRI)-guided X-ray stimulated synergistic radio-and photodynamic therapy (RT+XPDT) using low-dose, one-time X-ray irradiation. The results corroborated an efficient tumor regression with synergistic RT+XPDT relative to single RT. Global untargeted metabolome shifts highlighted the mechanism behind this efficient tumor regression using RT, and synergistic RT+XPDT treatment is due to the starvation of nonessential amino acids involved in protein and DNA synthesis and energy regulation pathways necessary for growth and progression. Our study also concluded that tumor and serum metabolites shift during disease progression and regression and serve as robust biomarkers for early assessment of disease state and prognosis. From our results, we propose that codoping is an effective and extendable technique to other materials for gaining high optical yield and multifunctionality and for use in diagnostic and therapeutic applications. Critically, the integration of multifunctional theranostic nanomedicines with metabolomics has excellent potential for the discovery of early metabolic biomarkers to aid in better clinical disease diagnosis and prognosis.
These results suggest that SBP-FG can be developed into a safe and effective vaccine against RSV.... more These results suggest that SBP-FG can be developed into a safe and effective vaccine against RSV. However, more studies are required to further evaluate SBP-FG as a potent vaccine candidate against RSV.
The metabolome of cells/living objects is the indicator of to their health and safety. A framewor... more The metabolome of cells/living objects is the indicator of to their health and safety. A framework for nanotech risk assessment for controlling ENMs properties. Untargeted metabolomics technologies would improve the safety assessment process for future Nanotech.
Nanoparticles (NPs) are extensively being used in state-of-the-art nano-based therapies, modern e... more Nanoparticles (NPs) are extensively being used in state-of-the-art nano-based therapies, modern electronics, and consumer products, so can be released into the environment with enhancement interaction with humans. Hence, the exposures to these multifunctional NPs lead to changes in protein structure and functionality, raising serious health issues. This study thoroughly investigated the interaction and adsorption of catalase (CAT) with HfO 2 -NPs by circular dichroism (CD), Fourier transform infrared (FTIR), absorption, and fluorescence spectroscopic techniques. The results indicate that HfO 2 NPs cause fluorescence quenching in CAT by a static quenching mechanism. The negative values of Vant Hoff thermodynamic expressions (ΔH o , ΔS o , and ΔG o ) corroborate the spontaneity and exothermic nature of static quenching driven by van der Waals forces and hydrogen bonding. Also, FTIR, UV-CD, and UV-visible spectroscopy techniques confirmed that HfO 2 NPs binding could induce microenvironment perturbations leading to secondary and tertiary conformation changes in CAT. Furthermore, synchronous fluorescence spectroscopy confirmed the significant changes in the microenvironment around tryptophan (Trp) residue caused by HfO 2 NPs. The time depending denaturing of CAT biochemistry through HfO 2 -NPs was investigated by assaying catalase activity elucidates the potential toxic action of HfO 2 -NPs at the macromolecular level. Briefly, this provides an empathetic knowledge of the nanotoxicity and likely health effects of HfO 2 NPs exposure.
Nanoparticles (NPs) are extensively being used in modern nano-based therapies and nano-protein fo... more Nanoparticles (NPs) are extensively being used in modern nano-based therapies and nano-protein formulations. The exposures to these comprehensively used NPs lead to changes in protein structure and functionality, hence raising grave health issues. In this study, we thoroughly investigated the interaction and adsorption of bovine serum albumin (BSA) with CoFe2O4 NPs by circular dichroism (CD), Fourier transform infrared (FTIR), absorption, and fluorescence spectroscopic techniques, scanning electron microscopy (SEM), X-ray diffraction (XRD), vibrating sample magnetometry (VSM), thermogravimetric analysis (TGA) and dynamic light scattering (DLS). The results indicate that CoFe2O4 NPs cause fluorescence quenching in BSA by a static quenching mechanism. The negative values of van't Hoff thermodynamic expressions (ΔH, ΔS and ΔG) corroborate the spontaneity and exothermic nature of static quenching. The major contributors of higher binding affinity of CoFe2O4 NPs with BSA were van der Waals forces and hydrogen bonding. Furthermore, BSA protein corona formation on CoFe2O4 NPs was confirmed by SEM, TGA, DLS and zeta potential studies. TGA, DLS and zeta potential results confirmed the formation of a thick layer of BSA on CoFe2O4 NPs with negative boost in zeta potential. This coating of BSA over CoFe2O4 NPs leads to a decrease in the magnetic saturation value from 50.4 to 46.2 emu, hence the magnetic character of CoFe2O4 NPs. The development of protein corona on CoFe2O4 NPs was further estimated by comparing the steady state fluorescence quenching and theoretical data. In addition, FTIR, UV-CD, and UV-visible spectroscopy and three dimensional fluorescence techniques confirmed that CoFe2O4 NP binding could induce microenvironment perturbations leading to secondary and tertiary conformation changes in BSA. Furthermore, synchronous fluorescence spectroscopy confirmed the significant changes in microenvironment around tryptophan (Trp) residue caused by CoFe2O4 NPs. The denaturing of BSA biochemistry by CoFe2O4 NPs was investigated by assaying esterase activity.
Fascinating super paramagnetic uniqueness of iron oxide particles at nano-scale level make them e... more Fascinating super paramagnetic uniqueness of iron oxide particles at nano-scale level make them extremely useful in the state of the art therapies, equipments, and techniques. Cobalt ferrite (CoFe 2 O 4) magnetic nanoparticles (MNPs) are extensively used in nano-based medicine and electronics, results in extensive discharge and accumulation into the environment. However, very limited information is available for their endocrine disrupting potential in aquatic organisms. In this study, the thyroid endo-crine disrupting ability of CoFe 2 O 4 NPs in Zebrafish larvae for 168-h post fertilization (hpf) was evaluated. The results showed the elevated amounts of T4 and T3 hormones by malformation of hypothalamus pituitary axis in zebrafish larvae. These elevated levels of whole body THs leads to delayed hatching, head and eye malformation, arrested development, and alterations in metabolism. The influence of THs disruption on ROS production and change in activities of catalase (CAT), mu-glutathione s-transferase (mu-GST), and acid phosphatase (AP) were also studied. The production of significantly higher amounts of in vivo generation of ROS leads to membrane damage and oxidative stress. Presences of NPs and NPs agglomerates/aggregates were also the contributing factors in mechanical damaging the membranes and physiological structure of thyroid axis. The increased activities of CAT, mu-GST, and AP confirmed the increased oxidative stress, possible DNA, and metabolic alterations, respectively. The excessive production of in vivo ROS leads to severe apoptosis in head, eye, and heart region confirming that malforma-tion leads to malfunctioning of hypothalamus pituitary axis. ROS-induced oxidative DNA damage by
Nanomaterials based therapeutics transform the ways of disease prevention, diagnosis and treatmen... more Nanomaterials based therapeutics transform the ways of disease prevention, diagnosis and treatment with increasing sophistications in nanotechnology at a breakneck pace, but very few could reach to the clinic due to inconsistencies in preclinical studies followed by regulatory hinderances. To tackle this, integrating the nanomedicine discovery with digital medicine provide technologies as tools of specific biological activity measurement. Hence, overcome the redundancies in nanomedicine discovery by the on-site data acquisition and analytics through integrating intelligent sensors and artificial intelligence (AI) or machine learning (ML). Integrated AI/ ML wearable sensors directly gather clinically relevant biochemical information from the subject's body and process data for physicians to make right clinical decision(s) in a time and cost-effective way. This review summarizes insights and recommend the infusion of actionable big data computation enabled sensors in burgeoning field of nanomedicine at academia, research institutes, and pharmaceutical industries, with a potential of clinical translation. Furthermore, many blind spots are present in modern clinically relevant computation, one of which could prevent ML-guided low-cost new nanomedicine development from being successfully translated into the clinic was also discussed.
Modern computer-assisted synthesis offers solid support for easy virtual screening of easily synt... more Modern computer-assisted synthesis offers solid support for easy virtual screening of easily synthesizable compounds. By using the synthetic accessibility score this restriction may be bypassed. In the present work, a chemical space of organic semiconductors is generated. Synthetic accessibility of generated organic semiconductors is studied using Synthetic accessibility (SA) score and Synthetic Bayesian classifier (SYBA) score. These methods are very fast. A significance difference is observed between results obtained from two groups. The distribution of predicted scores using two methods is also different. More research is required in this field. Generated organic semiconductors are screened on the basis of calculated scores. This study is indicating the potential of synthetic accessibility scores in the virtual screening. These faster methods are ideal for large scale screening.
Designing of molecules for drugs is important topic from many decades. The search of new drugs is... more Designing of molecules for drugs is important topic from many decades. The search of new drugs is very hard, and it is expensive process. Computer assisted framework can provide the fastest way to design and screen drug-like compounds. In present work, a multidimensional approach is introduced for the designing and screening of antioxidant compounds. Antioxidants play a crucial role in ensuring that the body's oxidizing and reducing species are kept in the proper balance, minimizing oxidative stress. Machine learning models are used to predict antioxidant activity. Three hydroxycinnamates are selected as standard antioxidants. Similar compounds are searched from ChEMBL database using chemical structural similarity method. The libraries of new compounds are generated using evolutionary method. New compounds are also designed using automatic decomposition and construction building blocks. The antioxidant activity of all designed and searched compounds is predicted using machine learning models. The chemical space of searched and generated compounds is envisioned using t-distributed stochastic neighbor embedding (t-SNE) method. Best compounds are shortlisted, and their synthetic accessibility is predicted to further facilitate the experimental chemists. The chemical similarity between standard and selected compounds is also studied using fingerprints and heatmap.
Organic solar cells have the potential to be the most cost-effective kind of energy. The small mo... more Organic solar cells have the potential to be the most cost-effective kind of energy. The small molecule acceptors (SMAs) and their chemical structure influence the efficiency of OSCs. This study presents a multidimensional methodology for the screening of organic semiconductors. Over 40 machine learning (ML) models are tested to identify the optimal ML model. The LGBM regressor model is considered to be the finest approach. Its hyperparameters are tuned to enhance their predictive capabilities. The design of 5000 SMAs are achieved by the Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) approach. Experimental chemists may employ ML to select the most suitable SMAs.
Journal of Photochemistry & Photobiology, A: Chemistry, 2024
Non-invasive imaging tools are essential for diagnosis of complex disease. Photoacoustic (PA) ima... more Non-invasive imaging tools are essential for diagnosis of complex disease. Photoacoustic (PA) imaging is a multiscale noninvasive imaging modality with high resolution and sensitivity for deep-seated pathologies. However, microenvironment of some pathologies produce PA signals compromising the optical resolution of PA imaging. This demands the construction of PA imaging agents to avoid the low signal to noise ratio with improved resolution and sensitivity. In this study, we use machine learning to design the IDT-based polymers with their absorption coefficient in NIR-I region. We used the database of polymer structures and properties to identify promising candidates for PAI. The models were then used to predict the properties of new IDT-based polymers with optimized absorption, biocompatibility and acoustic performance. Several promising candidates were identified and their in silico synthesis potential and PA imaging performance was predicted. The results demonstrates the potential of machine learning-guided polymers design for PA imaging agents and suggest that IDT-based polymers could be a valuable addition to the toolkit of PA imaging contrast agents.
Data-driven material design has gained the position of "fourth paradigm" with the first three bei... more Data-driven material design has gained the position of "fourth paradigm" with the first three being experiments, theory, and simulation. The statistical analysis and visualization of data can provide many information about hidden trends of data. It also can help to plan future material design in efficient way. Traditional methods need long experimental time and much money. Data driven research has become new hope to revolutionize materials discovery. A detail statistical and visualization analysis of Harvard organic photovoltaic database is performed. Various new information is found. Similarity analysis is also performed. Famous experimentally reported nonfullerene small acceptors are selected as reference molecules. Very less similarity is found that is indicating that acceptors in Harvard organic photovoltaic database are much different from acceptors that are reported in literature. The molecules in database are not suitable acceptors, however, their suitable combination can result efficient acceptors of organic solar cells. New acceptors are designed using some building block from database and their electronic properties are studied using density functional theory. Our data mining assisted material design framework is based on unique approach that is rare in photovoltaics research. This framework will be helpful to find versatile building blocks.
This research reported electro-static junctions between carbon nanotubes (CNT) and graphitic carb... more This research reported electro-static junctions between carbon nanotubes (CNT) and graphitic carbon nitride (CCN) with enhanced photocatalytic properties. The CNT and CCN formed the CTCN (CNT/CCN) by the electrostatistic driving force under hydrothermal methodology. The materials fabrication was confirmed by using different analyzing techniques such as SEM, TEM, XRD, and FTIR (etc). Also, the photocatalytic ability was studied by the degradation of R-610 under visible light irradiation. The CTCN-1 possess the higher degradation rate 0.0105 min − 1 and higher current density 0.19 μA/cm 2 as compare to other, CTCN-2 (0.0088 min − 1 , 0.16 μA/cm 2), CTCN-3 (0.0065 min − 1 , 0.12 μA/cm 2) and CCN (0.0035 min − 1 , 0.10 μA/cm 2). The combining of CNT with CCN in a specific amount reduces the structure defects in graphitic carbon nitride by reducing the charge recombination ability. Ion-trapping experiments showed that superoxide radicals and holes are the most generated and effective photogenerated species to accomplish the degradation of R-610 (rhodamine-610) under visible light irradiation.
A novel graphene nanoplatelets (GNP) bridge between two semiconductors (AgBr and graphitic carbon... more A novel graphene nanoplatelets (GNP) bridge between two semiconductors (AgBr and graphitic carbon nitride) was created to boost photoelectrochemical performance. The heterojunction created makes the whole system a Z-scheme catalyst. For the construction of this catalyst, the syringe pump methodology was adopted and different analytical techniques were used for the confirmation of structure and morphology. High angle annular dark field (HAADF), dark field (DF), DF-4 and DF-2 techniques, using Z-contrast phenomena, confirmed the heterostructure (ABGCN) and its composition. The constructed structure showed an enhanced photoelectrochemical and catalytic property against 'acute toxicity category-III (MM)' and 'category-IV (tetracycline hydrochloride (TH))' organic pollutants. The constructed catalyst degraded the MM in 57 min and the TH in 35 min with degradation rates of 0.01489 min −1 and 0.02387 min −1 , respectively, due to the accumulation of photogenerated electrons on the conduction band (CB) of g-C 3 N 4 and photogenerated holes on the valence band (VB) of AgBr by the transformation of charges through the graphene bridge. An ion trapping study also revealed that •O 2 and h + were the active species which actively participated in the photocatalytic reaction.
In present study, a multiscale computational analysis is performed to understand the impact of st... more In present study, a multiscale computational analysis is performed to understand the impact of structural modification through electron-deficient group substitution on the electronic and molecular behavior of small molecule acceptors. Charge distribution of small molecule acceptors has significantly changed on the variation of number and strength of electron-deficient substituents. This led to electrostatic potential difference between different parts of molecules. Impact of electrostatic interactions on the exciton binding energy is also studied. With the increase of strength of terminal electron-deficient group, transition dipole moment has significantly increased and exciton binding decreased. Small molecule acceptors with more electron-deficient atom or groups will show faster charge transfer. Radial distribution function analysis has indicated increased intermolecular interactions with the increase of electron-deficient character on peripheries of molecules. The cyanated small molecule acceptors are promising candidate for organic solar cells.
With the advancement in nanotechnology, we are experiencing transformation in world order with de... more With the advancement in nanotechnology, we are experiencing transformation in world order with deep insemination of nanoproducts from basic necessities to advanced electronics, health care products and medicines. Therefore, nanoproducts, however, can have negative side effects and must be strictly monitored to avoid negative outcomes. Future toxicity and safety challenges regarding nanomaterial incorporation into consumer products, including rapid addition of nanomaterials with diverse functionalities and attributes, highlight the limitations of traditional safety evaluation tools. Currently, artificial intelligence Fig. 1 Illustration of the adverse outcome pathway (AOP) from ref. 9, with permission from Wiley [2009]. 9
The severe threat posed by heavy-metal-containing alkali halides to environment and humans demand... more The severe threat posed by heavy-metal-containing alkali halides to environment and humans demands heavy-metal-free alkali halides without compromising their exceptional optoelectronic characteristics. In this study, manganese doped cesium iodide (CsI:Mn 2+ ) nanoparticles (NPs) were synthesized via the hot injection method, while retaining their optoelectronic attributes. Results corroborate manganese doping has no noticeable effect on blue emission of CsI NPs and shows well-dispersed particles with an average size of 10 nm. Due to the strong fluorescence, the CsI:Mn 2+ NPs can be used for cell imaging, and have demonstrated the exceptional computed X-ray tomography (CT) and magnetic resonance imaging (MRI) imaging potential as compared to the conventional clinical and nanosized manganese contrast agents. These findings have thus broadened the scope of potential biomedical applications of this kind of NPs for theranostics.
Nanoscale matter has unique attributes that potentiate their widespread application from biomedic... more Nanoscale matter has unique attributes that potentiate their widespread application from biomedicine, engineering, food, cosmetics, sensing, to energy. Due to the rapid industrialization of engineered nanomaterials (ENMs) as a result of increasing consumer interests, more ENMs will be released into the environment, greatly increasing the probability of their contact with humans. Once these ENMs enter the human body or an ecosystem, they may initiate various biochemical responses in unprecedented ways, thus raising important concerns in regard to their effects on human health and the ecosystem. Here, the shifts in the intricate metabolic pathways instigated by ENMs are highlighted and those altered metabolic changes are extrapolated for the elucidation of environmental health and risk assessment. Furthermore, the toxico-metabolomics knowledge of ENMs provides the opportunity to design novel nanomedicine with high efficacies by capitalizing on their abilities to rewire metabolic networks for the treatment of diseases.
Radio-and photodynamic therapies are the first line of cancer treatments but suffer from poor lig... more Radio-and photodynamic therapies are the first line of cancer treatments but suffer from poor light penetration and less radiation accumulation in soft tissues with high radiation toxicity. Therefore, a multifunctional nanoplatform with diagnosis-assisted synergistic radio-and photodynamic therapy and tools facilitating early prognosis are urgently needed to fight the war against cancer. Further, integrating cancer therapy with untargeted metabolomic analysis would collectively offer clinical pertinence through facilitating early diagnosis and prognosis. Here, we enriched scintillation of CeF 3 nanoparticles (NPs) through codoping Tb 3+ and Gd 3+ (CeF 3 :Gd 3+ ,Tb 3+ ) for viable clinical approach in the treatment of deep-seated tumors. The codoped CeF 3 :Gd 3+ ,Tb 3+ scintillating theranostic NPs were then coated with mesoporous silica, followed by loading with rose bengal (CGTS-RB) for later computed tomography (CT)-and magnetic resonance image (MRI)-guided X-ray stimulated synergistic radio-and photodynamic therapy (RT+XPDT) using low-dose, one-time X-ray irradiation. The results corroborated an efficient tumor regression with synergistic RT+XPDT relative to single RT. Global untargeted metabolome shifts highlighted the mechanism behind this efficient tumor regression using RT, and synergistic RT+XPDT treatment is due to the starvation of nonessential amino acids involved in protein and DNA synthesis and energy regulation pathways necessary for growth and progression. Our study also concluded that tumor and serum metabolites shift during disease progression and regression and serve as robust biomarkers for early assessment of disease state and prognosis. From our results, we propose that codoping is an effective and extendable technique to other materials for gaining high optical yield and multifunctionality and for use in diagnostic and therapeutic applications. Critically, the integration of multifunctional theranostic nanomedicines with metabolomics has excellent potential for the discovery of early metabolic biomarkers to aid in better clinical disease diagnosis and prognosis.
These results suggest that SBP-FG can be developed into a safe and effective vaccine against RSV.... more These results suggest that SBP-FG can be developed into a safe and effective vaccine against RSV. However, more studies are required to further evaluate SBP-FG as a potent vaccine candidate against RSV.
The metabolome of cells/living objects is the indicator of to their health and safety. A framewor... more The metabolome of cells/living objects is the indicator of to their health and safety. A framework for nanotech risk assessment for controlling ENMs properties. Untargeted metabolomics technologies would improve the safety assessment process for future Nanotech.
Nanoparticles (NPs) are extensively being used in state-of-the-art nano-based therapies, modern e... more Nanoparticles (NPs) are extensively being used in state-of-the-art nano-based therapies, modern electronics, and consumer products, so can be released into the environment with enhancement interaction with humans. Hence, the exposures to these multifunctional NPs lead to changes in protein structure and functionality, raising serious health issues. This study thoroughly investigated the interaction and adsorption of catalase (CAT) with HfO 2 -NPs by circular dichroism (CD), Fourier transform infrared (FTIR), absorption, and fluorescence spectroscopic techniques. The results indicate that HfO 2 NPs cause fluorescence quenching in CAT by a static quenching mechanism. The negative values of Vant Hoff thermodynamic expressions (ΔH o , ΔS o , and ΔG o ) corroborate the spontaneity and exothermic nature of static quenching driven by van der Waals forces and hydrogen bonding. Also, FTIR, UV-CD, and UV-visible spectroscopy techniques confirmed that HfO 2 NPs binding could induce microenvironment perturbations leading to secondary and tertiary conformation changes in CAT. Furthermore, synchronous fluorescence spectroscopy confirmed the significant changes in the microenvironment around tryptophan (Trp) residue caused by HfO 2 NPs. The time depending denaturing of CAT biochemistry through HfO 2 -NPs was investigated by assaying catalase activity elucidates the potential toxic action of HfO 2 -NPs at the macromolecular level. Briefly, this provides an empathetic knowledge of the nanotoxicity and likely health effects of HfO 2 NPs exposure.
Nanoparticles (NPs) are extensively being used in modern nano-based therapies and nano-protein fo... more Nanoparticles (NPs) are extensively being used in modern nano-based therapies and nano-protein formulations. The exposures to these comprehensively used NPs lead to changes in protein structure and functionality, hence raising grave health issues. In this study, we thoroughly investigated the interaction and adsorption of bovine serum albumin (BSA) with CoFe2O4 NPs by circular dichroism (CD), Fourier transform infrared (FTIR), absorption, and fluorescence spectroscopic techniques, scanning electron microscopy (SEM), X-ray diffraction (XRD), vibrating sample magnetometry (VSM), thermogravimetric analysis (TGA) and dynamic light scattering (DLS). The results indicate that CoFe2O4 NPs cause fluorescence quenching in BSA by a static quenching mechanism. The negative values of van't Hoff thermodynamic expressions (ΔH, ΔS and ΔG) corroborate the spontaneity and exothermic nature of static quenching. The major contributors of higher binding affinity of CoFe2O4 NPs with BSA were van der Waals forces and hydrogen bonding. Furthermore, BSA protein corona formation on CoFe2O4 NPs was confirmed by SEM, TGA, DLS and zeta potential studies. TGA, DLS and zeta potential results confirmed the formation of a thick layer of BSA on CoFe2O4 NPs with negative boost in zeta potential. This coating of BSA over CoFe2O4 NPs leads to a decrease in the magnetic saturation value from 50.4 to 46.2 emu, hence the magnetic character of CoFe2O4 NPs. The development of protein corona on CoFe2O4 NPs was further estimated by comparing the steady state fluorescence quenching and theoretical data. In addition, FTIR, UV-CD, and UV-visible spectroscopy and three dimensional fluorescence techniques confirmed that CoFe2O4 NP binding could induce microenvironment perturbations leading to secondary and tertiary conformation changes in BSA. Furthermore, synchronous fluorescence spectroscopy confirmed the significant changes in microenvironment around tryptophan (Trp) residue caused by CoFe2O4 NPs. The denaturing of BSA biochemistry by CoFe2O4 NPs was investigated by assaying esterase activity.
Fascinating super paramagnetic uniqueness of iron oxide particles at nano-scale level make them e... more Fascinating super paramagnetic uniqueness of iron oxide particles at nano-scale level make them extremely useful in the state of the art therapies, equipments, and techniques. Cobalt ferrite (CoFe 2 O 4) magnetic nanoparticles (MNPs) are extensively used in nano-based medicine and electronics, results in extensive discharge and accumulation into the environment. However, very limited information is available for their endocrine disrupting potential in aquatic organisms. In this study, the thyroid endo-crine disrupting ability of CoFe 2 O 4 NPs in Zebrafish larvae for 168-h post fertilization (hpf) was evaluated. The results showed the elevated amounts of T4 and T3 hormones by malformation of hypothalamus pituitary axis in zebrafish larvae. These elevated levels of whole body THs leads to delayed hatching, head and eye malformation, arrested development, and alterations in metabolism. The influence of THs disruption on ROS production and change in activities of catalase (CAT), mu-glutathione s-transferase (mu-GST), and acid phosphatase (AP) were also studied. The production of significantly higher amounts of in vivo generation of ROS leads to membrane damage and oxidative stress. Presences of NPs and NPs agglomerates/aggregates were also the contributing factors in mechanical damaging the membranes and physiological structure of thyroid axis. The increased activities of CAT, mu-GST, and AP confirmed the increased oxidative stress, possible DNA, and metabolic alterations, respectively. The excessive production of in vivo ROS leads to severe apoptosis in head, eye, and heart region confirming that malforma-tion leads to malfunctioning of hypothalamus pituitary axis. ROS-induced oxidative DNA damage by
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Papers by farooq ahmad