Homology modeling and molecular dynamic simulation of UDP-N-acetylmuramoyl-l-alanine-d-glutamate ligase (MurD) from Mycobacterium tuberculosis H37Rv using in silico approach. - Mustafa Alhaji Isa (Comput. Biol. Chem., 2019)

Homology modeling and in silico toxicity assessment of potential inhibitors of cytidylate kinase from Mycobacterium tuberculosis. - Mustafa Alhaji Isa (Netw. Model. Anal. Health Informatics Bioinform., 2019)

Molecular docking and dynamic simulation of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) obtained from Mycobacterium tuberculosis using in silico approach. - Mustafa Alhaji Isa; Mohammed Mustapha Mohammed (Netw. Model. Anal. Health Informatics Bioinform., 2021)

Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics. - Mustafa Alhaji Isa; Abidemi Paul Kappo (Comput. Biol. Chem., 2025)

Disruption of Hsp70.14-BAG2 Protein-Protein interactions using deep Learning-Driven peptide design and molecular simulations. - Mustafa Alhaji Isa; Abidemi Paul Kappo (Comput. Biol. Medicine, 2025)

Design, synthesis, deep learning-guided prediction, and biological evaluation of novel pyridine-thiophene-based imine-benzalacetophenone hybrids as promising antimicrobial agent. - Krupa G. Prajapati; Vikas A. Desai; Mustafa Alhaji Isa; Riki P. Tailor; Bhadresh R. Sudani; Jignesh V. Pandya (J. Comput. Aided Mol. Des., 2025)