{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T10:48:26Z","timestamp":1775990906059,"version":"3.50.1"},"reference-count":0,"publisher":"Biomedical Informatics","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Bioinformation"],"published-print":{"date-parts":[[2026,3,31]]},"abstract":"<jats:p>Tuberculosis remains a major global health problem due to the emergence of drug-resistant strains of Mycobacterium tuberculosis. Mycobacterium tuberculosis DprE1, a key enzyme involved in cell wall biosynthesis, was targeted to identify potential anti-tuberculosis agents. Hence, molecular docking and molecular dynamics simulations were performed to screen Indian phytochemicals against DprE1. Among the tested compounds, Nimbolide exhibited one of the strongest binding affinities (\u221210.3 kcal\/mol), outperforming standard antibiotics. Simulation results further confirmed the stability of the DprE1-imbolide complex, showing minimal RMSD and RMSF fluctuations over 100 ns. Thus, Nimbolide is as a promising and safe phytochemical candidate for the development of new anti-tuberculosis therapeutics.<\/jats:p>","DOI":"10.6026\/973206300221754","type":"journal-article","created":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T09:52:41Z","timestamp":1775987561000},"page":"1754-1759","source":"Crossref","is-referenced-by-count":0,"title":["Molecular docking analysis of DprE1 from M. tuberculosis with phytochemicals"],"prefix":"10.6026","volume":"22","author":[{"given":"Jaynika","family":"Raja","sequence":"first","affiliation":[{"name":"Department of Bioinformatics, Sri Ramachandra Faculty of Engineering and Technology, Sri Ramachandra Institute of Higher Education and Research, Chennai, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jino Blessy","family":"J","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics, Sri Ramachandra Faculty of Engineering and Technology, Sri Ramachandra Institute of Higher Education and Research, Chennai, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"4070","published-online":{"date-parts":[[2026,3,31]]},"container-title":["Bioinformation"],"original-title":[],"deposited":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T09:52:44Z","timestamp":1775987564000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.bioinformation.net\/022\/973206300221754.htm"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,31]]},"references-count":0,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2026,3,31]]},"published-print":{"date-parts":[[2026,3,31]]}},"URL":"https:\/\/doi.org\/10.6026\/973206300221754","relation":{},"ISSN":["0973-8894","0973-2063"],"issn-type":[{"value":"0973-8894","type":"print"},{"value":"0973-2063","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,31]]}}}