Papers by Ibrahim Abdulkadir
Journal of Umm Al-Qura University for Applied Sciences, Mar 13, 2024
In this research, a novel L-tryptophan-vanillin Schiff base and three complexes were synthesised,... more In this research, a novel L-tryptophan-vanillin Schiff base and three complexes were synthesised, characterization, and their biological activities were also determined. The physicochemical parameters of the compounds investigated revealed that, Schiff base ligand (SL) melting point = 84-85 °C, Schiff base ligand-Fe 2+ complex = 245-246 °C, Schiff base ligand-Co 2+ complex = 271-272 °C, and Schiff base ligand-Ni 2+ complex > 350 °C. Molar conductivities was found to be 10,300, 5000, 17,300, and 52,900 Sm 2 mol −1 for the Schiff base and the complexes, respectively. It indicates that the complexes are non-electrolytic in nature. The magnetic susceptibilities of the complexes were found to be higher than the spin-only values due to unpaired electrons (Fe 2+ complex = 5.73 BM, Co 2+ complex = 4.52 BM, and Ni 2+ complex = 3.46 BM), suggesting octahedral geometries. Electronic absorption (max) for Fe 2+ = 480, Co 2+ = 520 nm, while Ni 2+ shows two bands at 480 and 570 nm, which signifies the n → π * and π → π * transitions, respectively. Their crystallinity index was also assessed using the PXRD and it revealed that complexes are purely crystalline. Antimicrobial test results revealed that Co 2+ and Fe 2+ complexes have excellent activities against gram-negative bacteria (E. coli, F. Shigella, and S. Typhi). They are all effective against MRSA, K. Pneumoniae., and S. Pneumoniae, as well as A. niger and C. albicans. Therefore, based on the findings from the study, it was concluded that the Schiff base is a bidentate ligand, and octahedral geometries and paramagnetic were suggested for the complexes.
Journal of Umm Al-Qura University for Applied Sciences, Mar 13, 2024
In this research, a novel L-tryptophan-vanillin Schiff base and three complexes were synthesised,... more In this research, a novel L-tryptophan-vanillin Schiff base and three complexes were synthesised, characterization, and their biological activities were also determined. The physicochemical parameters of the compounds investigated revealed that, Schiff base ligand (SL) melting point = 84-85 °C, Schiff base ligand-Fe 2+ complex = 245-246 °C, Schiff base ligand-Co 2+ complex = 271-272 °C, and Schiff base ligand-Ni 2+ complex > 350 °C. Molar conductivities was found to be 10,300, 5000, 17,300, and 52,900 Sm 2 mol −1 for the Schiff base and the complexes, respectively. It indicates that the complexes are non-electrolytic in nature. The magnetic susceptibilities of the complexes were found to be higher than the spin-only values due to unpaired electrons (Fe 2+ complex = 5.73 BM, Co 2+ complex = 4.52 BM, and Ni 2+ complex = 3.46 BM), suggesting octahedral geometries. Electronic absorption (max) for Fe 2+ = 480, Co 2+ = 520 nm, while Ni 2+ shows two bands at 480 and 570 nm, which signifies the n → π * and π → π * transitions, respectively. Their crystallinity index was also assessed using the PXRD and it revealed that complexes are purely crystalline. Antimicrobial test results revealed that Co 2+ and Fe 2+ complexes have excellent activities against gram-negative bacteria (E. coli, F. Shigella, and S. Typhi). They are all effective against MRSA, K. Pneumoniae., and S. Pneumoniae, as well as A. niger and C. albicans. Therefore, based on the findings from the study, it was concluded that the Schiff base is a bidentate ligand, and octahedral geometries and paramagnetic were suggested for the complexes.
Journal of King Saud University - Science, 2020
Borneo Journal of Pharmacy
Filariasis (Lymphatic filariasis and Onchocerciasis) is a common neglected tropical disease cause... more Filariasis (Lymphatic filariasis and Onchocerciasis) is a common neglected tropical disease caused by parasitic nematodes called filarial worms, which often host the Wolbachia bacteria. A good treatment approach seeks Wolbachia as a drug target. Here, a computer-aided design of some boron-pleuromutilin analogs was conducted using the ligand-based drug design approach while performing molecular docking investigation and pharmacokinetics analyses to evaluate their drug-likeness properties. The newly designed compounds (49a, 49b, and 49c) showed improved inhibitory activities (pEC50) over those of the template and the clinically relevant pleuromutilins (retapamulin and lefamulin) in the order; 49b (pEC50 = 9.0409) > 49c (8.8175) > 49a (8.5930) > template (49) (8.4222) > retapamulin (6.7403) > lefamulin (6.1369). Standard docking performed with OTU deubiquitinase (6W9O) revealed the order of binding energies; 49c (-88.07 kcal/mol) > 49b (-84.26 kcal/mol) > doxycycli...
Borneo Journal of Pharmacy
Onchocerciasis is one of the major neglected tropical diseases caused by the filarial worm (Oncho... more Onchocerciasis is one of the major neglected tropical diseases caused by the filarial worm (Onchocerca volvulus), affecting an estimated population of about 37 million people living predominantly in tropical Africa. The major treatment approach has been based on the use of Ivermectin, which kills the microfilariae or the less effective Doxycycline targeting Wolbachia, endosymbiont of filarial nematodes. Flubendazole (FBZ) has proved effective in treating adult worms but with threatening adverse effects. Against this backdrop, therefore, a combined molecular docking study and pharmacokinetic screening were conducted on a series of benzimidazole-benzoxaborole hybrids to find more potent analogs with attributes that address the limitations of existing therapies. All the nineteen analogs were found to possess better docking scores than the reference drug (FBZ, Moldock scores = -120.466 and -125.359). The results of pharmacokinetic testing suggest that four molecules (14, 16, 19, and 20)...
arXiv (Cornell University), Dec 26, 2022
This research focused on synthesis, characterization and determination of biological activities o... more This research focused on synthesis, characterization and determination of biological activities of Fe 2+ Co 2+ and Ni 2+ complexes of a novel L-Tryptophan-Vanillin schiff base ligand. They were synthesized and characterized by determination of their Purity, Solubility, Elemental analyses using phase match XRD data, FT-IR spectra, Molar conductivities, Magnetic susceptibilities, PXRD and Biological activities. Results from the analyses revealed that, mpt of schiff base ligand (SL) = 84-85 o C, Fe 2+-SL = 245-246 o C, Co 2+-SL= 271-272 o C while Ni 2+-SL is >350 o C. Molar conductivities were found to be 10300, 5000, 17300 and 52900 Sm 2 mol-1 for the schiff base and the complexes respectively. It indicates that, the complexes are non-electrolytic in nature. Magnetic susceptibilities of the complexes found to be higher than the spin only values due to unpaired electrons (Fe 2+ = 5.73 B.M, Co 2+ = 4.52 B.M while for Ni 2+ = 3.46 B.M, suggesting an octahedral geometries. Electronic absorption (λmax) for Fe 2+ = 480, Co 2+ = 520nm while Ni 2+ shows two bands at 480 and 570 which signifies, n-π * and π-π * transition respectively. Their crystalinity index was also assessed using pxrd technique, it shows that complexes are 75, 80 and 85 % crystalline with average crystallite size of 21.63 nm. Antimicrobial test results revealed that, Co 2+ and Fe 2+ complexes have excellent activities against gram negative bacteria (E. coli, F. Shigella. and S. Typi). They all shows efficient activities against some gram positive bacteria such as: MRSA, Klebsiella P. and S. Pnemoniae and some fungi spp A. niger and C. albicans. Therefore based on the findings from the study it was concluded that, schiff base is bidentate ligand and octahedral geometries, paramagnetic susceptibilities were suggested for the complexes.
Scientific Reports
The need to better understand the binding mode of antioxidants (sulfur oxyanions) kinetically is ... more The need to better understand the binding mode of antioxidants (sulfur oxyanions) kinetically is a concern in medicine. Hence, a spectrophotometric method was used to study the application of the Piszkiewicz model on the electron transfer reaction of dithionite ion (S2O42−) and bis-(2-pyridinealdoximato)dioxomolybdate(IV) complex at 303 K and an absorption maxima of 560 nm. It follows an acid dependent reductive pathway that is medium sensitive. Charge distribution from the reaction species contributes to the redox efficiency of the system, resulting in a primary salt effect (NaCl) with an enhanced reaction rate. Alteration of the reaction medium with ethanol led to an elevation of reduction time as the charge catalysis was distorted by a drop in the system permittivity. Likewise, sodium dodecyl sulfate in the system decreased the reduction rate of the complex due to the low impact of hydrophobic and ion interaction between the micelle and substrates. First order reaction kinetics w...
B3LYP/631G** basis set of DFT quantum mechanical method was used to optimize the molecular geomet... more B3LYP/631G** basis set of DFT quantum mechanical method was used to optimize the molecular geometry of some non-nucleoside inhibitors of dengue 4 virus. Molecular descriptors were mined from the optimized structure and used along with their experimental inhibitory activity (pIC50) as the database for the study. Genetic function algorithm and multiple linear regressions were used to build a robust quantitative structure-activity relationship model. The statistically satisfactory quality of the model as evidenced by its validation parameters: R2 = 0.971, R2adj = 0.961, cRp^2 = 0.809 Q2 = 0.944 and R2pred = 0.627. Thus, the model can be used to predict the activity of new chemicals within its applicability domain. The Average Broto-Moreau autocorrelation - lag 1 / weighted by mass, Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities, Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes, nhigh lowest polariz...
College & Research Libraries, 2020
Dengue infection is a major public health challenge in several parts of the world, especially the... more Dengue infection is a major public health challenge in several parts of the world, especially the sub-tropical and tropical regions. The development of agents that are able to inhibit the dengue virus (DNV) replication are therefore of utmost significance. I. tinctoria is one of the most investigated Chinese herbs, which has been recognised to be effective in the treatment of dengue fever. However, the mechanisms through which it exhibits such biological activity of great importance are still unclear. A total number of about 27 compounds isolated from I. tinctoria leaves which have been identified and reported in the literature to be effective against dengue fever were investigated for their inhibitory potencies against dengue virus as novel drugs for treating early attacks of dengue fever. The compounds were optimized by employing a method of Density functional theory (DFT) and a basis set of B3LYP (6-31G**). The results of Molecular docking investigation between the compounds and ...
Chemistry Africa, 2021
Dengue virus non-structural (NS) protein of the dengue virus serotype 5 receptor plays a critical... more Dengue virus non-structural (NS) protein of the dengue virus serotype 5 receptor plays a critical role in the replication of the dengue virus and is also a drug target. In principle, NS-(5) receptor inhibitors can be used to treat flaviviral-associated infections. A quantitative structure–activity relationship (QSAR) analysis of anti-dengue properties and molecular docking simulation on twenty-five (25) 2-phenyl-5-[(E)-2-(thiophen-2-yl)ethenyl]-1,3,4-oxadiazole and 3-phenyl-5-[(E)-2-(thiophen-2-yl)ethenyl]-1,2,4-oxadiazole derivative was conducted in our study. Several types of molecular descriptors were generated from the geometrically optimized compounds. The multiple linear regression (MLR) method was employed for the descriptors selection that forms a model that correlates the structural function to the inhibitory action of compounds (inhibitors). The model showed acceptable validation factors (R2Pred. = 0.899, R2 = 0.951, QCV2=0.824\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Q_{{CV}}^{2} = 0.824$$\end{document}, cRp2=0.815\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${\mathrm{R}}_{\mathrm{p}}^{2}=0.815$$\end{document}, Radj.2=0.939\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$R_{{adj.}}^{2} = 0.939$$\end{document}) which scaled the model criteria of acceptability. A good correlation coefficient was obtained, and the anti-dengue activity of these compounds was excellently predicted. The results of the docking simulation of the more potent compounds (ligands 15, 26, and 34) showed some significant interaction such as the formation of hydrophobic and hydrogen bonds with the DENV-2 NS-(5) receptor binding pockets and also indicated that the compounds bind favorably to the receptor. It can be predicted that compounds 15, 26, and 34 can display better inhibitory activity based on the obtained docking results. Compound 34, however, had the best binding affinity score. This investigation provides a piece of basic theoretical knowledge to enhance the binding competence of the compounds studied with the therapeutic objective. For the screening of the studied compound as anti-dengue drugs, the established model is expected to be useful in designing some more potent derivatives of oxadiazole against the dengue virus.
Scientific African, 2021
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Beni-Suef University Journal of Basic and Applied Sciences, 2020
Background Dengue fever is a key public health unease in various tropical and sub-tropical region... more Background Dengue fever is a key public health unease in various tropical and sub-tropical regions. The improvement of existing agents that can inhibit the dengue virus is therefore of utmost importance. In this work, the QSAR study was carried out on 25 molecules of phthalazinone derivatives which have been reported to possess excellent dengue virus inhibitory activity. Density functional computational technique was used in the optimisation of the molecules with the basis set at theory level (B3LYP, 6-31G*) respectively. The multiple linear regression (MLR) model was built using genetic function approximation (GFA) in the material studio software package. Also, in this study, molecular docking simulation was carried between dengue virus serotype 2 protease (PDB CODE: 6mol) and some selected phthalazinone derivatives (compounds 1, 2, 7, 11, and 21). Results The model was robust as evidenced by validation and robustness statistical parameter which include predicted R2pred., adjusted ...
Heliyon, 2019
Computational QSAR studies together with molecular docking calculations have been performed on 11... more Computational QSAR studies together with molecular docking calculations have been performed on 118 different derivatives of organic molecules potentially used as herbicides. The Becke's three parameter exchange functional (B3) hybrid with Lee, Yang and Parr correlation functional (LYP), termed as B3LYP hybrid function and 6-31G* basis set (B3LYP/6-31G*) were used to develop five models of QSAR using the GFA technique. Models 1, was preferred as the best model because it possesses certain statistical implications (Friedman LOF ¼ 0.52567, R 2 ¼ 0.9034, R 2 adjst ¼ 0.8943, Q 2 CV ¼ 0.87 98 and R 2 pred: ¼ 0.8403)." The prepared model was validated internally and externally using training and test inhibitors. The molecular docking studies conducted in this study has actually outline the binding affinities of the 10 selected compounds (5, 25, 26, 27, 29, 35, 52, 55, 98 and 114) which were all in good correlation with their pIC 50 values. The binding affinities of the 10 selected compounds range between-5.9 kcal/mol to-10.1 kcal/mol. The compounds 25 and 27 with binding affinities of-10.1 kcal/mol and-9.7 kcal/mol formed the most stable complexes with the receptor (HPPD) as compared to other inhibitors. The complexes of these inhibitors show two most important types of bonding; Hydrogen bonding and hydrophobic bond interaction with the target amino acid residues. The computational QSAR study together with the molecular docking has actually provided a valuable approach for agrochemical researchers in synthesizing and developing new herbicides with high potency against the target enzyme.
The Journal of Engineering and Exact Sciences, 2019
com bons parâmetros de validação. Os descritores moleculares utilizados no modelo devem ser consi... more com bons parâmetros de validação. Os descritores moleculares utilizados no modelo devem ser considerados de grande importância na melhoria das concentrações inibitórias dos herbicidas e também na concepção de novos herbicidas com maior concentração de inibidores.
The Journal of Engineering and Exact Sciences, 2018
Quantitative structure-activity relationship and molecular docking studies of 35 compounds of Bis... more Quantitative structure-activity relationship and molecular docking studies of 35 compounds of Biscoumarins and Biscoumarins thiourea derivatives as alfa-glucosidase inhibitors was performed. Density Functional Theory (DFT) method was employed for complete geometry optimization of the alfa-glucosidase inhibitors. Genetic Function Algorithm (GFA) of the material studio was utilized to develop four models. Model 1 was found to be the best model with R2 = 0.914362, R2 adj = 0.892953, Q2cv = 0.858197 and R2 pred = 0.614745. The proposed model is robustness and predicted with good internal and external validation. The descriptors should be considered when improving the inhibitory activities of biscoumarin derivatives against alfa-glucosidase. The docking results showed that ligands having Ortho substituted phenyl ring have good interactions with active site residues and good inhibitory activities as compared to ligands having either Para or Meta substituted phenyl ring except ligand 16 wh...
Heliyon, 2020
The studies of advanced materials in environmental remediation and degradation of pollutants is r... more The studies of advanced materials in environmental remediation and degradation of pollutants is rapidly advancing because of their wide varieties of applications. BiFeO 3 (BFO), a perovskite nanomaterial with a rhombohedral R3c space group, is currently receiving tremendous attention in photodegradation of dyes. The photocatalytic activity of BFO nanoparticle is a promising field of research in photocatalysis. BFO nanomaterial is a photocatalyst enhanced by doping because of its reduce bandgap energy (2.0-2.77 eV), multiferroic property, strong photoabsorption and crystal structure. The material has proven to be very useful for the degradation of dyes under visible light irradiation among other photocatalysts. Its exceptional nontoxicity, suitability, low cost and long term excellent stability makes it an efficient photocatalyst for the degradation of effluents from textile and pharmaceutical industries which ended-up in the environment and now a major concern of the modern world. This mini-review attempts to provide some detailed synthetic routes of BFO and BFO related nanomaterials and the notable achievements so far on the effect of doping the material. It also discusses the effect of crystallite size of the material and other photophysical properties and how they influence the photocatalytic process of model organic dye pollutants, to date.
Journal of Molecular Docking
Lymphatic filariasis and onchocerciasis are two common filarial diseases caused by a group of par... more Lymphatic filariasis and onchocerciasis are two common filarial diseases caused by a group of parasitic nematodes called filarial worms, which co-habit with the bacteria organism Wolbachia. One good treatment approach seeks Wolbachia as a drug target. Here, a computer-aided molecular docking screening was conducted on a series of 52 pleuromutilin analogs against four Wolbachia enzymes: α-DsbA1 (PDB: 3F4R), α-DsbA2 (6EEZ), OTU deubiquitinase (6W9O), and cytoplasmic incompatibility factor CidA (7ESX) to find a more potent drug candidate(s) for the treatment of filarial diseases. The docking investigation was performed using the iGEMDOCK tool, while NAMD was utilized for the Molecular Dynamic (MD) simulation. The results of the virtual screening identified four ligand-protein interaction pairs with the highest binding affinities in the order: 17_6W9O (-117.31 kcal/mol) > 28_6EEZ (-104.43 kcal/mol) > 17_7ESX (-102.56 kcal/mol) > 41_7ESX (-101.51 kcal/mol), greater than that of ...
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Papers by Ibrahim Abdulkadir