Title
Molecular docking analysis of FAS II from Neisseria meningitides with marine phytochemicals
Authors
Priyanka Kumari, Diksha Ranga, Pooja Yadav, Vandana Saini & Ajit Kumar*
Affiliation
Toxicology and Computational Biology Group, Centre for Bioinformatics, Maharshi Dayanand University, Rohtak, Haryana, India, 124001; *Corresponding author
Priyanka Kumari - E-mail: priyanka821019@mdurohtak.ac.in
Diksha Ranga - E-mail: diksha.rs.cmbt@mdurohtak.ac.in
Pooja Yadav - E-mail: pooja.rs.uiet@mdurohtak.ac.in
Vandana Saini - E-mail: vandana.rs.bioinfo@mdurohtak.ac.in
Ajit Kumar - E-mail: ajitkumar.cbinfo@mdurohtak.ac.in
Article Type
Research Article
Date
Received June 1, 2026; Revised June 30, 2026; Accepted June 30, 2026, Published June 30, 2026
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.
Keywords
Molecular docking; comprehensive marine natural products database (CMNPD); homology modeling
Citation
Kumari et al. Bioinformation 22(6): 3752-3757 (2026)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
