Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors.

Autor: Abdullahi M; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Nigeria.; Department of Pure and Applied Chemistry, Faculty of Physical Sciences, Kaduna State University, Kaduna, Nigeria., Uzairu A; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Nigeria., Shallangwa GA; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Nigeria., Mamza PA; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Nigeria., Ibrahim MT; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Nigeria., Chandra A; School of Physical Science, Jawaharlal Nehru University, New Delhi, India., Goel VK; School of Physical Science, Jawaharlal Nehru University, New Delhi, India.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2025 Jan; Vol. 43 (1), pp. 241-260. Date of Electronic Publication: 2023 Nov 15.

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.

Autor: Edache EI; Department of Pure and Applied Chemistry, University of Maiduguri, Maiduguri, Nigeria., Uzairu A; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Mamza PA; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Shallangwa GA; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Yagin FH; Department of Biostatistics and Medical Informatics, Faculty of Medicine, Inonu University, Malatya, Türkiye., Abdel Samee N; Department of Information Technology, College of Computer and Information Sciences, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia., Mahmoud NF; Rehabilitation Sciences Department, Health and Rehabilitation Sciences College, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

Publikováno v: Frontiers in molecular biosciences [Front Mol Biosci] 2023 Sep 01; Vol. 10, pp. 1254230. Date of Electronic Publication: 2023 Sep 01 (Print Publication: 2023).

Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase.

Autor: Abdullahi M; Faculty of Physical Sciences, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria.; Faculty of Sciences, Department of Pure and Applied Chemistry, Kaduna State University, Kaduna, Kaduna State, Nigeria., Uzairu A; Faculty of Physical Sciences, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria., Shallangwa GA; Faculty of Physical Sciences, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria., Mamza PA; Faculty of Physical Sciences, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria., Ibrahim MT; Faculty of Physical Sciences, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria., Ahmad I; Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, India., Patel H; Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Maharashtra, India.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023; Vol. 41 (23), pp. 13829-13843. Date of Electronic Publication: 2023 May 09.

QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate.

Autor: Edache EI; Department of Pure and Applied Chemistry, Faculty of Science, University of Maiduguri, P.M.B, Maiduguri, Borno State 1069 Nigeria., Uzairu A; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B. 1044, Zaria, Kaduna State Nigeria., Mamza PA; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B. 1044, Zaria, Kaduna State Nigeria., Shallangwa GA; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, P.M.B. 1044, Zaria, Kaduna State Nigeria.

Publikováno v: Journal, genetic engineering & biotechnology [J Genet Eng Biotechnol] 2022 Jun 17; Vol. 20, pp. 88. Date of Electronic Publication: 2022 Jun 17 (Print Publication: 2022).

In silico studies of piperazine derivatives as potent anti-proliferative agents against PC-3 prostate cancer cell lines.

Autor: Ikwu FA; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Shallangwa GA; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Mamza PA; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria., Uzairu A; Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria.

Publikováno v: Heliyon [Heliyon] 2020 Jan 23; Vol. 6 (1), pp. e03273. Date of Electronic Publication: 2020 Jan 23 (Print Publication: 2020).