{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,30]],"date-time":"2026-01-30T08:16:34Z","timestamp":1769760994530,"version":"3.49.0"},"reference-count":40,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2018,9,11]],"date-time":"2018-09-11T00:00:00Z","timestamp":1536624000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J of Cellular Biochemistry"],"published-print":{"date-parts":[[2019,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Persistent infection by <jats:italic>Mycobacterium tuberculosis<\/jats:italic> requires the glyoxylate shunt. This is a bypass to the tricarboxylic acid cycle in which isocitrate lyase (ICL) and malate synthase (MS) catalyze the net incorporation of carbon during mycobacterial growth on acetate or fatty acids as the primary carbon source. To identify a potential antitubercular compound, we performed a structure\u2010based screening of natural compounds from the ZINC database (n\u2009=\u20091\u200967\u2009740) against the <jats:italic>M tuberculosis<\/jats:italic> MS (MtbMS) structure. The ligands were screened against MtbMS, and 354 ligands were found to have better docking score. These compounds were assessed for Lipinski and absorption, distribution, metabolism, excretion, and toxicity prediction where 15 compounds were found to fit well for redocking studies. After refinement by molecular docking and drug\u2010likeness analysis, four potential inhibitors (ZINC1483899, ZINC1754310, ZINC2269664, and ZINC15729522) were identified. These four ligands with phenyl\u2010diketo acid were further subjected to molecular dynamics simulation to compare the dynamics and stability of the protein structure after ligand binding. The binding energy analysis was calculated to determine the intermolecular interactions. Our results suggested that the four compounds had a binding free energy of \u2212201.96, \u2212242.02, \u2212187.03, and \u2212169.02\u2009kJ\u00b7mol<jats:sup>\u22121<\/jats:sup>, for compounds with IDs ZINC1483899, ZINC1754310, ZINC2269664, and ZINC15729522, respectively. We concluded that two compounds (ZINC1483899 and ZINC1754310) displayed considerable structural and pharmacological properties and could be probable drug candidates to fight against <jats:italic>M tuberculosis<\/jats:italic> parasites.<\/jats:p>","DOI":"10.1002\/jcb.27538","type":"journal-article","created":{"date-parts":[[2018,9,12]],"date-time":"2018-09-12T02:25:41Z","timestamp":1536719141000},"page":"2469-2482","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":29,"title":["Structural and energetic understanding of novel natural inhibitors of <i>Mycobacterium tuberculosis<\/i> malate synthase"],"prefix":"10.1002","volume":"120","author":[{"given":"Rohit","family":"Shukla","sequence":"first","affiliation":[{"name":"Molecular and Structural Biophysics Laboratory, Department of Biochemistry North\u2010Eastern Hill University  Umshing Shillong 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