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This study virtually screens 91 phytocompounds from Mikania cordata against HMG-CoA reductase using molecular docking, ADMET, and MM/GBSA to identify epifriedelanol as the top lead. Epifriedelanol analogs generate 451 compounds, with EA2 and EA3 showing strong docking and favorable MM/GBSA and dynamic simulation profiles comparable to atorvastatin.",{"@graph":14,"@context":72},[15,34,55],{"@type":16,"itemListElement":17},"BreadcrumbList",[18,23,27,31],{"item":19,"name":20,"@type":21,"position":22},"https://docshare.wps.com","Home","ListItem",1,{"item":24,"name":25,"@type":21,"position":26},"https://docshare.wps.com/document/","Document",2,{"item":28,"name":29,"@type":21,"position":30},"https://docshare.wps.com/document/research-report/","Research & 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derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors. PLoS One 21(1): e0340573. [https://doi.org/10.1371/](https://doi.org/10.1371/)[ ](https://doi.org/10.1371/)[journal.pone.0340573](journal.pone.0340573)  \nEditor: Chandrabose Selvaraj, AMET University, INDIA  \nReceived: September 21, 2025  \nAccepted: December 22, 2025  \nPublished: January 6, 2026  \nPeer Review History: PLOS recognizes the benefits of transparency in the peer review process; therefore, we enable the publication of all of the content of peer review and author responses alongside final, published articles. The editorial history of this article is available here: [https://doi.org/10.1371/journal](https://doi.org/10.1371/journal). pone.0340573  \nCopyright: © 2026 Banu et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution,  \nRESEARCH ARTICLE  \nComputational identification of epifriedelanoland derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors  \nMiruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman*  \nDepartment of Botany, Faculty of Biological Sciences, University of Dhaka, Dhaka, Bangladesh  \n* [oliur.bot@du.ac.bd](oliur.bot@du.ac.bd)  \nAbstract  \nHypercholesterolemia, a major risk factor for cardiovascular diseases, arises from elevated blood cholesterol levels and remains a global health concern. The limitations of current therapies underscore the need for alternative drugs from natural sources. Mikania cordata (Asteraceae) is an ethnomedicinally important species that harbors numerous bioactive phytoconstituents. In this study, 91 phytocompounds of this medicinal species were virtually screened targeting the HMG-CoA (3-hydroxy-3-methylglutaryl-coenzyme A) reductase protein. Molecular docking, ADMET (absorption, distribution, metabolism, excretion, and toxicity), and MM/GBSA (molecular mechanics/generalized born surface area) analyses identified epifriedelanol as the best lead candidate among the phytocompounds with strong binding affinity (−8 .6 kcal/mol), drug-likeness, and free binding energy (−39 .5 kcal/mol), outperforming the standard drug atorvastatin (−7 .7 kcal/mol and −21.4 kcal/mol) . Analogs of epifriedelanol (EA) were further explored, generating 451 compounds. High-throughput screening of these analogs identified 244 compounds with a docking score higher thanatorvastatin (−7 .7 kcal/mol) . The ADMET evaluation highlighted two analogs, EA2 and EA3, with docking scores of −9.3 kcal/mol and supportive MM/GBSA free energies (−31 .9 and −43.7 kcal/mol) . Molecular dynamics simulation (500 ns) confirmed the structural stability of epifriedelanol, EA2, and EA3, while essential dynamics and Gibbs free energy landscape analyses indicated a binding behavior comparable to that of atorvastatin. Target class analysis predicted interactions with nuclear receptors. These findings suggest that epifriedelanol and its analogs are promising natural leads against hypercholesterolemia, warranting further in vitro and in vivo validation.  \n1. Introduction  \nOver the last three decades, cardiovascular disease (CVD) has emerged as the leading contributor to the global burden of disease, accounting for 54% of mortality, 93% of prevalence, and 60% of disability-adjusted life years (DALYs) lost.  \nPLOS One | [https://doi.org/10.1371/journal.pone.0340573](https://doi.org/10.1371/journal.pone.0340573) January 6, 2026 1 / 32  \nand reproduction in any medium, provided the original author and source are credited.  \nData availability statement: All relevant data are within the manuscript and its supporting  information files. Author generated code and raw data are available at Zenodo repository ([https://doi.org/10.5281/zenodo.17553513](https://doi.org/10.5281/zenodo.17553513)).  \nFunding: The author","cbCaitY4KR6QuAYn","https://ap.wps.com/l/cbCaitY4KR6QuAYn","pdf",3212008,32,"English","# Abstract\n# 1. Introduction\n## Cardiovascular disease burden and hypercholesterolemia\n## HMG-CoA reductase as a therapeutic target","[{\"question\":\"What is the main therapeutic target evaluated in this study?\",\"answer\":\"The study targets HMG-CoA (3-hydroxy-3-methylglutaryl-coenzyme A) reductase, a key enzyme in the cholesterol biosynthesis pathway and an established statin target.\"},{\"question\":\"Which compound was identified as the best lead candidate?\",\"answer\":\"Epifriedelanol was identified as the best lead among the screened phytocompounds based on strong binding affinity and free binding energy from docking and MM/GBSA analyses.\"},{\"question\":\"What methods were used to validate epifriedelanol and its analogs?\",\"answer\":\"The workflow uses molecular docking, ADMET profiling, MM/GBSA free-energy calculations, and molecular dynamics simulation (500 ns) along with essential dynamics and Gibbs free energy landscape analyses.\"}]","Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors - research article | PDF",1790710263,81]