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Academic Achievements of the GFS Harrison Quantum Chemistry Research Laboratory in 2023

About the Lab

The G F S Harrison Quantum Chemistry Research Laboratory was founded in 2019 by the Physical Chemistry Unit of the Department of Chemistry. The members of the Physical Chemistry Unit are as follows:

  1. Prof. Adamu Uzairu - Group Leader
  2. Prof. Gideon Adamu Shallangwa
  3. Dr. Sani Uba
  4. Dr. Stephen Eyije Abechi
  5. Dr. Abdullahi Bello Umar
  6. Dr. Muhammad Tukur Ibrahim

Summary of Academic achievements in 2023

  1. 55 Peer-reviewed Journal Publications
  2. 3 Papers presented at conferences
  3. Graduated 6 Ph.D. Students
  4. Graduated 2 M.Sc. Students

Ph.D. Completed

S/No. Student Title of Thesis
1 Samuel Ndaghiya ADAWARA (P17PSCH9022) Quantitative Structure-Activity Relationship, Molecular Docking, Design and ADMET Evaluation of some Dengue Virus Inhibitors Targeting NS2B-NS3 and NS5 Proteases
2 Ummah Muhammad (P17PSCH9069) QSAR, Design and Synthesis of Some Transition Metal Complexes as Potential Anti-malaria and Anti-candida Agents.
3 Abduljelil AJALA (P17PSCH9021) Ligand-Based Drug Design 0f Some Compounds as Potent Inhibitors Against Alzheimer Disease through Theoretical Modeling, Molecular Docking, and Pharmacokinetics Assessment.
4 Zakari Ya’u IBRAHIM (P18PSCH9027) Development of predictive models and pharmacokinetic evaluations of designed antimalarial molecules with effects against strains of Plasmodium falciparum.
5 Fabian Audu UGBE (P18PSCH9019) In-silico Evaluation of Filariasis and Leishmaniasis Activities, Docking Screening, Pharmacokinetics Analysis, Design, and Molecular Dynamics Simulations of Novel Prominent Inhibitors.
6 Stephen EJEH (P19PSCH9002) Molecular Modelling, Structure-Based Design and Pharmacokinetic Studies of Some Potent Hepatitis C Virus Inhibitors: Cheminformatics Approach

M.Sc. Completed

S/No. Student Title of Thesis
1 Fabian Adakole IKWU (P17PSCH8063) In silico studies of some novel arylpiperazine derivatives as potent anti-prostate cancer agents.
2 Aliyu Wappah MAHMUD (P16PSCH8035) Quantitative Structure-Activity Relationship, Molecular Docking and Design of Some Active Compounds Against Plasmodium falciparu

Papers presented at conferences

S/No. Paper
1 Ibrahim, M. T., Uzairu, A., Muhammad, U. and Danmallam A. M. Quantitative Structure-Activity Relationship (QSAR) Modelling of Some 2,4-diaminopyrimidines derivatives as Epidermal Growth Factor Receptor (EGFR) Mutant Inhibitors. A paper presented at the Trends in Basic and Applied Sciences International Conference, 6th – 8th June, 2023.
2 Ja’afaru, C. S., Uzairu, A., Sallau S. M., Ndukwe I. G., And Ibrahim. M. T., Structure Based Design of Potential Anti-Schistosomiasis Agents Targeting Smhdac8: An in-silico Approach Utilizing QSAR, MD Simulations and ADMET Predictions. A Paper Presented at Trends in Basic and Applied Sciences International Conference, 6th-8th June, 2023.
3 Ja’afaru, C. S., Uzairu, A., Sallau S. M., Ndukwe I. G., And Ibrahim. M. T., Computational Exploration of Praziquantel Derivatives as Potential Schistosomiasis Inhibitors: Discovering Promising Candidates Through In-Silico Homology Modelling, Structure-Based Drug Design, Molecular Dynamics, ADMET Predictions and DTF Studies. A Paper Presented at 5th Annual International Conference, 18th-19th October, 2023.

55 Peer-reviewed Journal Publications

S/No. Paper
1 Ibrahim, M. M., Uzairu, A., Ibrahim, M. T., & Umar, A. B. (2023). Modelling PIP4K2A inhibitory activity of 1, 7-naphthyridine analogues using machine learning and molecular docking studies. RSC advances, 13(6), 3402-3415. IF=4.036
2 Ibrahim, M. T., & Uzairu, A. (2023). 2D-QSAR, molecular docking, drug-likeness, and ADMET/pharmacokinetic predictions of some non-small cell lung cancer therapeutic agents. Journal of Taibah University Medical Sciences, 18(2), 295-309. IF=0.392
3 Abduljelil, A., Uzairu, A., Shallangwa, G. A., Abechi, S. E., Ramu, R., and Kumar, N. (2023). Natural inhibitors of DYRK1A as drug candidates against Alzheimer Disease: QSAR, molecular docking, molecular dynamics simulation and drug evaluation assessment. Inteligent Pharmarcy
4 Abdullahi, M., Uzairu, A., Eltayb, W. A., Shallangwa, G. A., Mamza, P. A., and Ibrahim, M. T. (2023a). 3D-QSAR, homology modelling of influenza hemagglutinin receptor (StrainA/WS/1933), molecular dynamics, DFT, and ADMET studies for newly designed inhibitors. Journal of the Indian Chemical Society, 100(4), 100975. IF=0.243
5 Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., and Ibrahim, M. T. (2023b). Modelling of novel bornoel analogs as Influenza A Virus inhibitors through genetic function approximation, comparative molecular fields, molecular docking, and ADMET/Pharmacokinetic studies. Intelligent Pharmacy.
6 Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Ahmad, I., and Patel, H. (2023c). Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase. Journal of Biomolecular Structure and Dynamics, 1-15. IF= 5.235
7 Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Chandra, A., and Goel, V. K. (2023d). In-silico molecular modelling studies of some camphor imine based compounds as anti-influenza A (H1N1) pdm09 virus agents. Journal of Biomolecular Structure and Dynamics, 1-21. IF= 5.235
8 Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Chandra, A., and Goel, V. K. (2023e). Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors. Journal of Biomolecular Structure and Dynamics, 1-20. IF= 5.235
9 Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Chandra, A., and Goel, V. K. (2023f). Unveiling 1, 3-Thiazine Derivative as a Potential Neuraminidase Inhibitor: Molecular Docking, Molecular Dynamics, ADMET and DFT Studies. Chemistry Africa, 1-11. IF= 2.6
10 Abdullahi, M., Uzairu, A., Shallangwa, G. A., Mamza, P. A., Ibrahim, M. T., Chandra, A., and Singh, N. (2023g). In-silico design of novel 2-((4-chloro-6-methoxy-1H-indol-3-yl) thio)-N-(2-ethoxyphenyl) acetamide derivatives as potential inhibitors of influenza neuraminidase protein receptor. Intelligent Pharmacy.
11 Abdullahi, S. H., Moin, A. T., Uzairu, A., Umar, A. B., Ibrahim, M. T., Usman, M. T., . . . Zubair, T. (2023h). Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors: In silico design, MD simulation, pharmacokinetics and DFT studies. Intelligent Pharmacy.
12 Abdullahi, S. H., Uzairu, A., Danazumi, A. U., Finbarrs-Bello, E., Umar, A. B., Shallangwa, G. A., and Uba, S. (2023i). Computational design of quinoxaline molecules as VEGFR-2 inhibitors: QSAR modelling, pharmacokinetics, molecular docking, and dynamics simulation studies. Biocatalysis and Agricultural Biotechnology, 51, 102787. IF=4.66
13 Abdullahi, S. H., Uzairu, A., Shallangwa, G. A., Uba, S., and Umar, A. B. (2023j). 2D and 3D-QSAR Modeling of 1H‑Pyrazole Derivatives as EGFR Inhibitors: Molecular Docking, and Pharmacokinetic Profiling. Chemistry Africa, 1-18. IF= 2.6
14 Abdullahi, S. H., Uzairu, A., Shallangwa, G. A., Uba, S., and Umar, A. B. (2023k). Ligand-based drug design of quinazolin-4 (3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling. Journal of the Egyptian National Cancer Institute, 35(1), 24. IF= 0.336
15 Abdullahi, S. H., Uzairu, A., Shallangwa, G. A., Uba, S., and Umar, A. B. (2023l). Pharmacokinetic profiling of quinazoline-4 (3H)-one analogs as EGFR inhibitors: 3D-QSAR modeling, molecular docking studies and the design of therapeutic agents. Journal of Taibah University Medical Sciences, 18(5), 1018. IF= 0.392
16 Abdullahi, S. H., Uzairu, A., Shallangwa, G. A., Uba, S., Umar, A. B., and Srivastava, P. N. (2023m). In-silico design of some pyrazolopyridine analogs as breast cancer inhibitors: QSAR modeling, molecular docking, MD simulation, and pharmacological features profiling. Journal of the Indian Chemical Society, 101053. IF=0.243
17 Abechi, S. E., Gimba, C. E., Uzairu, A., and Ocholi, O. J. (2023). Comparative Analysis of Methods of Activated Carbon Surface Area Determination. Communication in Physical Sciences, 10(I).
18 Ajala, A., Uzairu, A., Shallangwa, G. A., Abechi, S., Umar, A. B., Akinbo, I. A., Kumar, N. (2023a). QSAR application of natural therapeutics inhibitors against Alzheimer's disease through in-silico virtual-screening, docking-simulation, molecular dynamics, and pharmacokinetic prediction analysis. Intelligent Pharmacy.
19 Ajala, A., Uzairu, A., Shallangwa, G. A., and Abechi, S. E. (2023b). In-silico studies of some potent hybrid compounds against Alzheimer's disease through virtual screening, simulation techniques, and pharmacokinetic endowment. Biocatalysis and Agricultural Biotechnology, 54, 102941. IF=4.66
20 Ajala, A., Uzairu, A., Shallangwa, G. A., and Abechi, S. E. (2023c). QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent. Future Journal of Pharmaceutical Sciences, 9(1), 4.
21 Ajala, A., Uzairu, A., Shallangwa, G. A., Abechi, S. E., Ramu, R., and Al-Ghorbani, M. (2023d). Natural product inhibitors as potential drug candidates against Alzheimer's disease: Structural-based drug design, molecular docking, molecular dynamic simulation experiments, and ADMET predictions. Journal of the Indian Chemical Society, 100(5), 100977. IF=0.243
22 Ajala, A., Uzairu, A., Shallangwa, G. A., and Stephen, A. E. (2023e). QSAR, Molecular Docking, Dynamic Simulation and Kinetic Study of Monoamine Oxidase B Inhibitors as Anti-Alzheimer Agent. Chemistry Africa, 6(3), 1321-1334. IF=2.6
23 Akinola, L., Uzairu, A., Shallangwa, G., and Abechi, S. (2023a). Development and Validation of Predictive QSAR Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls. Environmental Toxicology and Chemistry. IF=4.1
24 Akinola, L., Uzairu, A., Shallangwa, G., and Abechi, S. (2023b). Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists. SAR and QSAR in Environmental Research, 34(4), 267-284. IF=3.68
25 Akinola, L. K., Uzairu, A., Shallangwa, G. A., and Abechi, S. E. (2023c). Development and Validation of Predictive Quantitative Structure–Activity Relationship Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls. Environmental Toxicology and Chemistry, 42(4), 823-834. IF=4.1
26 Akinola, L. K., Uzairu, A., Shallangwa, G. A., and Abechi, S. E. (2023d). Quantitative structure–activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists. Structural Chemistry, 34(2), 477-490. IF=1.795
27 Ameji, J. P., Uzairu, A., Shallangwa, G. A., and Uba, S. (2023a). Design, pharmacokinetic profiling, and assessment of kinetic and thermodynamic stability of novel anti-Salmonella typhi imidazole analogues. Bulletin of the National Research Centre, 47(1), 1-12.
28 Ameji, J. P., Uzairu, A., Shallangwa, G. A., and Uba, S. (2023b). Obstructing Salmonella typhi's virulence in eukaryotic cells through design of its SipB protein antagonists. Journal of Taibah University Medical Sciences, 18(4), 726. IF=0.392
29 Ameji, P. J., Uzairu, A., Shallangwa, G. A., and Uba, S. (2023c). Molecular docking-based virtual screening, drug-likeness, and pharmacokinetic profiling of some anti-Salmonella typhimurium cephalosporin derivatives. Journal of Taibah University Medical Sciences. IF=0.392
30 Ameji, P. J., Uzairu, A., Shallangwa, G. A., and Uba, S. (2023d). Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium. The Journal of Antibiotics, 76(4), 211-224. IF=3.424
31 Aminu, K. S., Uzairu, A., Abechi, S. E., Shallangwa, G. A., and Umar, A. B. (2023a). Activity prediction, structure-based drug design, molecular docking, and pharmacokinetic studies of 1, 4-dihydropyridines derivatives as α-amylase inhibitors. Journal of Taibah University Medical Sciences. IF=0.392
32 Aminu, K. S., Uzairu, A., and Shallangwa, A. B. U. (2023b). A search for novel antidiabetic agents using ligand-based drug design and molecular docking studies employing human intestinal maltase-glucoamylase as model enzyme. Adv J Chem A, 155-171.
33 Anyubaga, S. B., Shallangwa, G. A., Uzairu, A., and Abechi, S. E. (2023). Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis. Heliyon. IF=3.776
34 Edache, E. I., Uzairu, A., Mamza, P. A., and Shallangwa, G. A. (2023a). 2D-QSAR, Docking, Molecular Dynamics Simulations with the MM/GBSA Approaches against Graves' Disease and PTPN22. Borneo Journal of Pharmacy, 6(3), 229-248.
35 Edache, E. I., Uzairu, A., Mamza, P. A., Shallangwa, G. A., Azam, M., and Min, K. (2023b). Methimazole and propylthiouracil Design as a Drug for Anti-Graves' Disease: Structural Studies, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking, Molecular Dynamics Simulations, and Design as a Drug for Anti-Graves' Disease. Journal of Molecular Structure, 135913. IF=3.8
36 Edache, E. I., Uzairu, A., Mamza, P. A., Shallangwa, G. A., and Ibrahim, M. T. (2023c). Towards designing of some potential new autoimmune disorder inhibitors using crystal structures and Hirshfeld surface analyses in combination with molecular docking and molecular dynamics simulations. Intelligent Pharmacy.
37 Edache, E. I., Uzairu, A., Mamza, P. A., Shallangwa, G. A., Yagin, F. H., Samee, N. A., and Mahmoud, N. F. (2023d). Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease. Frontiers in Molecular Biosciences, 10. IF=5.0
38 Ejeh, S., Uzairu, A., Shallangwa, G. A., Abechi, S. E., and Ibrahim, M. T. (2023a). Pharmacoinformatics-based strategy in designing and profiling of some Pyrazole analogues as novel hepatitis C virus inhibitors with pharmacokinetic analysis. Egyptian Journal of Basic and Applied Sciences, 10(1), 240-254. IF=1.44
39 Ejeh, S., Uzairu, A., Shallangwa, G. A., Abechi, S. E., Ibrahim, M. T., and Ramu, R. (2023b). Cheminformatics study of some indole compounds through QSAR modeling, ADME prediction, molecular docking, and molecular dynamic simulation to identify novel inhibitors of HCV NS5B protease. Journal of the Indian Chemical Society, 100(3), 100955.
30 Ibrahim, M. T., and Uzairu, A. (2023). Theoretical validation of some third-generation epidermal growth factor receptor (EGFR) Inhibitors as non-small cell lung cancer (NSCLC) drugs. Egyptian Journal of Basic and Applied Sciences, 10(1), 329-341. IF=1.44
41 Ibrahim, Z. Y., Uzairu, A., Shallangwa, G. A., Abechi, S. E., and Isyaku, S. (2023). Homology modeling, docking, and ADMET studies of benzoheterocyclic 4-aminoquinolines analogs as inhibitors of Plasmodiumfalciparum. Journal of Taibah University Medical Sciences, 18(6), 1200. IF=0.392
42 Isyaku, Y., Uzairu, A., and Jao, A. M. (2023). In Silico Discovery and ADMET Pharmacokinetic of Novel Pyrimidinic Selenoureas as Selective Breast Carcinoma Cells (MCF-7) Inhibitors. Clinical Research, 4(3), 1-0.
43 Ja’afaru, S. C., Uzairu, A., Sallau, M. S., Ndukwe, G. I., Ibrahim, M. T., and Danazumi, A. U. (2023). Structure-Based Design of Potential Anti-schistosomiasis Agent Targeting SmHDAC8: An In Silico Approach Utilizing QSAR, MD Simulation and ADMET Prediction. Chemistry Africa, 1-21. IF= 2.6
44 Jibrin, A., Uzairu, A., Shallangwa, G. A., Abechi, S. E., and Umar, A. B. (2023). In-silico profiling, design, molecular docking computation, and drug kinetic model evaluation of novel curcumin derivatives as potential anticancer agents. Journal of the Indian Chemical Society, 100(4), 100979. IF=0.243
45 John, A., Uzairu, A., Shallangwa, G. A., and Uba, S. (2023). Theoretical Investigation and Design of Novel Cephalosporin Based Inhibitors of a DD-carboxypeptidase Enzyme of Salmonella typhimurium. Journal of Chemistry Letters, 4(1), 52-58.
46 Oyegoke, T., Dabai, F. N., Waziri, S. M., Uzairu, A., and Jibril, B. Y. (2023). Computational study of propene selectivity and yield in the dehydrogenation of propane via process simulation approach. Physical Sciences Reviews(0).
47 Ugbe, F. A., Shallangwa, G. A., Uzairu, A., and Abdulkadir, I. (2023a). A 2-D QSAR modeling, molecular docking study and design of 2-Arylbenzimidazole derivatives as novel leishmanial inhibitors: a molecular dynamics study. Advan J Chem Sect A, 6(1), 50-64.
48 Ugbe, F. A., Shallangwa, G. A., Uzairu, A., and Abdulkadir, I. (2023b). Computational design, molecular properties, ADME, and toxicological analysis of substituted 2, 6-diarylidene cyclohexanone analogs as potent pyridoxal kinase inhibitors. In Silico Pharmacology, 11(1), 6. IF=4.3
49 Ugbe, F. A., Shallangwa, G. A., Uzairu, A., and Abdulkadir, I. (2023c). In-Silico Design and Evaluation of the Anti-Wolbachia Potential of Boron-Pleuromutilins. Borneo Journal of Pharmacy, 6(2), 168-181.
50 Ugbe, F. A., Shallangwa, G. A., Uzairu, A., and Abdulkadir, I. (2023d). Molecular Docking Investigation, Pharmacokinetic Analysis, and Molecular Dynamic Simulation of Some Benzoxaborole-Benzimidazole Hybrids: An Approach to Identifying Superior Onchocerca Inhibitors. Borneo Journal of Pharmacy, 6(1), 58-78.
51 Ugbe, F. A., Shallangwa, G. A., Uzairu, A., Abdulkadir, I., Edache, E. I., Al-Megrin, W. A. I., . . . Abdalla, M. (2023e). Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis. Journal of Biomolecular Structure and Dynamics, 1-24. IF= 5.235
52 Umar, A. B., and Uzairu, A. (2023a). Molecular modeling strategy to design novel anticancer agents against UACC-62 and UACC-257 melanoma cell lines. Egyptian Journal of Basic and Applied Sciences, 10(1), 157-173. IF=1.44
53 Umar, A. B., and Uzairu, A. (2023b). New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties. Journal of Taibah University Medical Sciences, 18(5), 1000. IF=0.392
54 Umar, A. B., and Uzairu, A. (2023c). Virtual screening, pharmacokinetic, and DFT studies of anticancer compounds as potential V600E-BRAF kinase inhibitors. Journal of Taibah University Medical Sciences, 18(5), 933. IF=0.392
55 Umar, A. B., Uzairu, A., Ibrahim, M. T., Usman, A., Habib, A., and Usman, B. (2023). Investigation of Novel Imidazole Analogues with Terminal Sulphonamides as Potential V600E-BRAF Inhibitors Through Computational Approaches. Chemistry Africa, 1-12. IF= 2.6

Contact

E-mail: mtibrahim@abu.edu.ng
E-mail: adamuuzairu@yahoo.com
Phone Number: +234 806 965 1985

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