{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T08:38:09Z","timestamp":1792053489050,"version":"4.4.0"},"reference-count":42,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2023,2,7]],"date-time":"2023-02-07T00:00:00Z","timestamp":1675728000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deanship of Scientific Research at King Khalid University","award":["R.G.P. 2\/59\/44"],"award-info":[{"award-number":["R.G.P. 2\/59\/44"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>In the present study, the binding affinity of 52 bioactive secondary metabolites from Wedelia trilobata towards the anti-apoptotic B-cell lymphoma-2 (Bcl-2) protein (PDB: 2W3L) structure was identified by using in silico molecular docking and molecular dynamics simulation. The molecular docking results demonstrated that the binding energies of docked compounds with Bcl-2 protein ranged from \u22125.3 kcal\/mol to \u221210.1 kcal\/mol. However, the lowest binding energy (\u221210.1 kcal\/mol) was offered by Friedelin against Bcl-2 protein when compared to other metabolites and the standard drug Obatoclax (\u22128.4 kcal\/mol). The molecular dynamics simulations revealed that the Friedelin-Bcl-2 protein complex was found to be stable throughout the simulation period of 100 ns. Overall, the predicted Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of Friedelin are relatively better than Obatoclax, with the most noticeable differences in many parameters where Friedelin has no AMES toxicity, hepatotoxicity, and skin sensitization. The ADMET profiling of selected compounds supported their in silico drug-likeness properties. Based on the computational analyses, the present study concluded that Friedelin of W. trilobata was found to be the potential inhibitor of the Bcl-2 protein, which merits attention for further in vitro and in vivo studies before clinical trials.<\/jats:p>","DOI":"10.3390\/molecules28041588","type":"journal-article","created":{"date-parts":[[2023,2,8]],"date-time":"2023-02-08T01:32:05Z","timestamp":1675819925000},"page":"1588","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":41,"title":["In Silico Computational Studies of Bioactive Secondary Metabolites from Wedelia trilobata against Anti-Apoptotic B-Cell Lymphoma-2 (Bcl-2) Protein Associated with Cancer Cell Survival and Resistance"],"prefix":"10.3390","volume":"28","author":[{"given":"Hittanahallikoppal Gajendramurthy","family":"Gowtham","sequence":"first","affiliation":[{"name":"Department of PG Studies in Biotechnology, Nrupathunga University, Nrupathunga Road, Bangalore 560001, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7243-791X","authenticated-orcid":false,"given":"Faiyaz","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Department of Clinical Nutrition, College of Applied Health Sciences in Ar Rass, Qassim University, Al Qassim Region, Ar Rass 51921, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Satish","family":"Anandan","sequence":"additional","affiliation":[{"name":"Department of Clinical Nutrition and Dietetics, Sri Devaraj Urs Academy of Higher Education and Research, Kolar 563103, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7299-0099","authenticated-orcid":false,"given":"C. 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