h i g h l i g h t s First reported QSTR models for mixtures of halogenated chemicals including PF... more h i g h l i g h t s First reported QSTR models for mixtures of halogenated chemicals including PFASs. Mixtures showed the concentration addition suggesting similar mechanism of action. The predicted toxicity trend is Single chemical > Binary mixture > Tertiary mixtures. The prediction of two mixture databases may act as toxicity profiles repository. Prediction commands are provided to check toxicity of single and mixtures halogenated chemicals.
The toughest challenge in the shifting nanomaterial (NM) era is how to deal with a hastily expand... more The toughest challenge in the shifting nanomaterial (NM) era is how to deal with a hastily expanding system of NMs with respect to health safety and ecosystem risk assessment. To define nanotoxicity, a large number of researchers working in the field of identification and defining regulatory requirements build safe orientated grouping approaches with intelligent testing and nontesting strategies (ITS) using a series of computational approaches. These computational strategies can reduce the number of tests and assist in risk assessment and management of different regulatory bodies. Experimental nanotoxicity evaluation is a time-consuming and
International journal of quantitative structure-property relationships, Apr 1, 2020
Birdsoravianshavebeenimperativespeciesintheecology,havingbeenevaluatedinaneffortto understand the... more Birdsoravianshavebeenimperativespeciesintheecology,havingbeenevaluatedinaneffortto understand the toxic effects of endocrine disruption. The ecotoxicity of 56 industrial chemicals classified as endocrine disruptors were modeled employing classification and regression-based quantitative structure-activity relationship (QSAR) models to an important avian species, Anas platyrhynchos. The classification-and regression-based QSAR models were developed using lineardiscriminantanalysis(LDA)andpartialleastsquares(PLS)tools,respectively.Allmodels were validated meticulously by employing internal and external validation metrics followed by randomization test, applicability domain (AD) study, and intelligent consensus prediction of all individualmodels.Featuresliketopologicaldistanceof1,3,and5betweenatomsO-P,C-P,andN-S, correspondingly,alongwiththeCR3Xfragment,canberesponsibleforanincreaseintoxicity.On thecontrary,thepresenceofS-Clwithtopologicaldistance6isaccountableforloweringthetoxicity oftowardsA. platyrhynchos.Thedevelopedchemometricmodelscanoffersignificantevidenceand guidanceintheframeworkofvirtualscreeningaswellasatoxicitypredictionofnewand/oruntested chemicallibrariestowardsthisspecificavianspecies.
h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one... more h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one of the future adsorbents. Determination of adsorption coefficient (k d) is decisive for adsorbents' adsorption property. Developed QSPR model of log (k d) for 30 organic pollutants. Predicted the log (k d) of~0.9 million chemicals from five diverse databases. Responsible structural scaffolds for higher log (k d) are identified employing MCS algorithm.
International Journal of Environmental Research and Public Health
The COVID-19 pandemic has created a severe upheaval in the U.S., with a particular burden on the ... more The COVID-19 pandemic has created a severe upheaval in the U.S., with a particular burden on the state of Mississippi, which already has an exhausted healthcare burden. The main objectives of this study are: (1) to analyze the county-level COVID-19 cases, deaths, and vaccine distribution and (2) to determine the correlation between various social determinants of health (SDOH) and COVID-19 vaccination coverage. We analyzed COVID-19-associated data and county-level SDOH factors in 82 counties of Mississippi. The cumulative COVID-19 and socio-demographic data variables were grouped into feature and target variables. The statistical and exploratory data analysis (EDA) was conducted using Python 3.8.5. The correlation between the target and feature variables was performed by Pearson Correlation analysis. The heat Map Correlation Matrix was visually presented to illustrate the correlation between each pair of features and each target variable. Results indicated that people of Asian descen...
International Journal of Quantitative Structure-Property Relationships, 2020
Birds or avians have been imperative species in the ecology, having been evaluated in an effort t... more Birds or avians have been imperative species in the ecology, having been evaluated in an effort to understand the toxic effects of endocrine disruption. The ecotoxicity of 56 industrial chemicals classified as endocrine disruptors were modeled employing classification and regression-based quantitative structure-activity relationship (QSAR) models to an important avian species, Anas platyrhynchos. The classification- and regression-based QSAR models were developed using linear discriminant analysis (LDA) and partial least squares (PLS) tools, respectively. All models were validated meticulously by employing internal and external validation metrics followed by randomization test, applicability domain (AD) study, and intelligent consensus prediction of all individual models. Features like topological distance of 1, 3, and 5 between atoms O-P, C-P, and N-S, correspondingly, along with the CR3X fragment, can be responsible for an increase in toxicity. On the contrary, the presence of S-C...
h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one... more h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one of the future adsorbents. Determination of adsorption coefficient (k d) is decisive for adsorbents' adsorption property. Developed QSPR model of log (k d) for 30 organic pollutants. Predicted the log (k d) of~0.9 million chemicals from five diverse databases. Responsible structural scaffolds for higher log (k d) are identified employing MCS algorithm.
Halogenated chemicals including perfluoroalkyl substances (PFASs) represent an emerging class of ... more Halogenated chemicals including perfluoroalkyl substances (PFASs) represent an emerging class of endocrine-disrupting pollutants for human populations across the globe. Distress related to their environmental fate and toxicity has initiated several research projects, but the amount of experimental data available for these pollutants is limited. The objective of this study is to assess the toxicity of potentially "safer" alternatives, in relation to their existing counterparts. Developmental toxicity data on zebrafish (Danio rerio) embryos of single and tertiary halogenated mixtures were modeled employing quantitative structure-toxicity relationship (QSTR) tool. The computed models are then employed for toxicity prediction of theoretically generated binary and tertiary mixtures (which have no experimental data) to check their possible threshold and mode of toxicity for future risk assessment. Further, for toxicity screening, we have prepared a huge external dataset consists...
how to deal with a hastily expanding system of NMs with respect to health safety and ecosystem ri... more how to deal with a hastily expanding system of NMs with respect to health safety and ecosystem risk assessment. To define nanotoxicity, a large number of researchers working in the field of identification and defining regulatory requirements build safe orientated grouping approaches with intelligent testing and nontesting strategies (ITS) using a series of computational approaches. These computational strategies can reduce the number of tests and assist in risk assessment and management of different regulatory bodies. Experimental nanotoxicity evaluation is a time-consuming and Chapter 9
Adenosine receptors (ARs) belongs to the family of G-protein coupled receptors (GPCR) that are re... more Adenosine receptors (ARs) belongs to the family of G-protein coupled receptors (GPCR) that are responsible for the modulation of a wide variety of physiological functions. The ARs are also implicated in many diseases such as cancer, arthritis, cardiovascular and renal diseases. The adenosine A3 receptor (A3AR) has emerged as a potential drug target for the progress of new and effective therapeutic agents for the treatment of various pathological conditions. This receptor’s involvement in many diseases and its validity as a target has been established by many studies. Both agonists and antagonists of A3AR have been extensively investigated in the last decade with the goal of developing novel drugs for treating diseases related to immune disorders, inflammation, cancer, and others. In this review, we shall focus on the medicinal chemistry of A3AR ligands, exploring the diverse chemical classes that have been projected as future leading drug candidates. Also, the recent advances in the...
h i g h l i g h t s First reported QSTR models for mixtures of halogenated chemicals including PF... more h i g h l i g h t s First reported QSTR models for mixtures of halogenated chemicals including PFASs. Mixtures showed the concentration addition suggesting similar mechanism of action. The predicted toxicity trend is Single chemical > Binary mixture > Tertiary mixtures. The prediction of two mixture databases may act as toxicity profiles repository. Prediction commands are provided to check toxicity of single and mixtures halogenated chemicals.
The toughest challenge in the shifting nanomaterial (NM) era is how to deal with a hastily expand... more The toughest challenge in the shifting nanomaterial (NM) era is how to deal with a hastily expanding system of NMs with respect to health safety and ecosystem risk assessment. To define nanotoxicity, a large number of researchers working in the field of identification and defining regulatory requirements build safe orientated grouping approaches with intelligent testing and nontesting strategies (ITS) using a series of computational approaches. These computational strategies can reduce the number of tests and assist in risk assessment and management of different regulatory bodies. Experimental nanotoxicity evaluation is a time-consuming and
International journal of quantitative structure-property relationships, Apr 1, 2020
Birdsoravianshavebeenimperativespeciesintheecology,havingbeenevaluatedinaneffortto understand the... more Birdsoravianshavebeenimperativespeciesintheecology,havingbeenevaluatedinaneffortto understand the toxic effects of endocrine disruption. The ecotoxicity of 56 industrial chemicals classified as endocrine disruptors were modeled employing classification and regression-based quantitative structure-activity relationship (QSAR) models to an important avian species, Anas platyrhynchos. The classification-and regression-based QSAR models were developed using lineardiscriminantanalysis(LDA)andpartialleastsquares(PLS)tools,respectively.Allmodels were validated meticulously by employing internal and external validation metrics followed by randomization test, applicability domain (AD) study, and intelligent consensus prediction of all individualmodels.Featuresliketopologicaldistanceof1,3,and5betweenatomsO-P,C-P,andN-S, correspondingly,alongwiththeCR3Xfragment,canberesponsibleforanincreaseintoxicity.On thecontrary,thepresenceofS-Clwithtopologicaldistance6isaccountableforloweringthetoxicity oftowardsA. platyrhynchos.Thedevelopedchemometricmodelscanoffersignificantevidenceand guidanceintheframeworkofvirtualscreeningaswellasatoxicitypredictionofnewand/oruntested chemicallibrariestowardsthisspecificavianspecies.
h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one... more h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one of the future adsorbents. Determination of adsorption coefficient (k d) is decisive for adsorbents' adsorption property. Developed QSPR model of log (k d) for 30 organic pollutants. Predicted the log (k d) of~0.9 million chemicals from five diverse databases. Responsible structural scaffolds for higher log (k d) are identified employing MCS algorithm.
International Journal of Environmental Research and Public Health
The COVID-19 pandemic has created a severe upheaval in the U.S., with a particular burden on the ... more The COVID-19 pandemic has created a severe upheaval in the U.S., with a particular burden on the state of Mississippi, which already has an exhausted healthcare burden. The main objectives of this study are: (1) to analyze the county-level COVID-19 cases, deaths, and vaccine distribution and (2) to determine the correlation between various social determinants of health (SDOH) and COVID-19 vaccination coverage. We analyzed COVID-19-associated data and county-level SDOH factors in 82 counties of Mississippi. The cumulative COVID-19 and socio-demographic data variables were grouped into feature and target variables. The statistical and exploratory data analysis (EDA) was conducted using Python 3.8.5. The correlation between the target and feature variables was performed by Pearson Correlation analysis. The heat Map Correlation Matrix was visually presented to illustrate the correlation between each pair of features and each target variable. Results indicated that people of Asian descen...
International Journal of Quantitative Structure-Property Relationships, 2020
Birds or avians have been imperative species in the ecology, having been evaluated in an effort t... more Birds or avians have been imperative species in the ecology, having been evaluated in an effort to understand the toxic effects of endocrine disruption. The ecotoxicity of 56 industrial chemicals classified as endocrine disruptors were modeled employing classification and regression-based quantitative structure-activity relationship (QSAR) models to an important avian species, Anas platyrhynchos. The classification- and regression-based QSAR models were developed using linear discriminant analysis (LDA) and partial least squares (PLS) tools, respectively. All models were validated meticulously by employing internal and external validation metrics followed by randomization test, applicability domain (AD) study, and intelligent consensus prediction of all individual models. Features like topological distance of 1, 3, and 5 between atoms O-P, C-P, and N-S, correspondingly, along with the CR3X fragment, can be responsible for an increase in toxicity. On the contrary, the presence of S-C...
h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one... more h i g h l i g h t s g r a p h i c a l a b s t r a c t Clayepolyelectrolyte nanocomposites are one of the future adsorbents. Determination of adsorption coefficient (k d) is decisive for adsorbents' adsorption property. Developed QSPR model of log (k d) for 30 organic pollutants. Predicted the log (k d) of~0.9 million chemicals from five diverse databases. Responsible structural scaffolds for higher log (k d) are identified employing MCS algorithm.
Halogenated chemicals including perfluoroalkyl substances (PFASs) represent an emerging class of ... more Halogenated chemicals including perfluoroalkyl substances (PFASs) represent an emerging class of endocrine-disrupting pollutants for human populations across the globe. Distress related to their environmental fate and toxicity has initiated several research projects, but the amount of experimental data available for these pollutants is limited. The objective of this study is to assess the toxicity of potentially "safer" alternatives, in relation to their existing counterparts. Developmental toxicity data on zebrafish (Danio rerio) embryos of single and tertiary halogenated mixtures were modeled employing quantitative structure-toxicity relationship (QSTR) tool. The computed models are then employed for toxicity prediction of theoretically generated binary and tertiary mixtures (which have no experimental data) to check their possible threshold and mode of toxicity for future risk assessment. Further, for toxicity screening, we have prepared a huge external dataset consists...
how to deal with a hastily expanding system of NMs with respect to health safety and ecosystem ri... more how to deal with a hastily expanding system of NMs with respect to health safety and ecosystem risk assessment. To define nanotoxicity, a large number of researchers working in the field of identification and defining regulatory requirements build safe orientated grouping approaches with intelligent testing and nontesting strategies (ITS) using a series of computational approaches. These computational strategies can reduce the number of tests and assist in risk assessment and management of different regulatory bodies. Experimental nanotoxicity evaluation is a time-consuming and Chapter 9
Adenosine receptors (ARs) belongs to the family of G-protein coupled receptors (GPCR) that are re... more Adenosine receptors (ARs) belongs to the family of G-protein coupled receptors (GPCR) that are responsible for the modulation of a wide variety of physiological functions. The ARs are also implicated in many diseases such as cancer, arthritis, cardiovascular and renal diseases. The adenosine A3 receptor (A3AR) has emerged as a potential drug target for the progress of new and effective therapeutic agents for the treatment of various pathological conditions. This receptor’s involvement in many diseases and its validity as a target has been established by many studies. Both agonists and antagonists of A3AR have been extensively investigated in the last decade with the goal of developing novel drugs for treating diseases related to immune disorders, inflammation, cancer, and others. In this review, we shall focus on the medicinal chemistry of A3AR ligands, exploring the diverse chemical classes that have been projected as future leading drug candidates. Also, the recent advances in the...
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Papers by Shinjita Ghosh