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Updated: Sep 7, 2026
Structure-Guided Design and Development of Novel Cyclophilin A Inhibitors and Ganoderiol-F Derivatives: An In-Silico Approach
Published on: June 23, 2026
Molecular docking analysis of FAS II from Neisseria meningitides with marine phytochemicals
Priyanka Kumari1, Diksha Ranga1, Pooja Yadav1
1Toxicology and Computational Biology Group, Centre for Bioinformatics, Maharshi Dayanand University, Rohtak, Haryana, India, 124001.
Abstract:
Neisseria meningitidis remains a serious global health threat due to rapid progression, high mortality and rising antibiotic resistance. FabF, a key enzyme in the bacterial fatty acid synthesis (FAS II) pathway, is a promising target for new antimicrobials. A 3D model of FabF was constructed and validated and 2,583 marine natural compounds were screened for drug-likeness and ADMET properties. Molecular docking of 241 selected compounds identified three candidates with stronger binding affinity than minocycline. Compounds CMNPD5392, CMNPD14910 and CMNPD14926 showed promising interactions, indicating potential as FabF-targeted therapeutics.
