Exploration of Potentially Bioactive Compounds from Fingerroot (Boesenbergia rotunda L.) as Inhibitor of Atherosclerosis-Related Proteins (CETP, ACAT1, OSC, sPLA2): An in silico Study

Boesenbergia rotunda L., commonly known as fingerroot, is recognized one of Indonesia's medicinal plants with significant potential for treating various diseases, including atherosclerosis. This study aims to analyze the anti-atherosclerosis bioactive compounds found in fingerroot by assessing their inhibitory effects on four proteins associated atherosclerosis (CETP, ACAT1, OSC, and sPLA2). Bioactive from B. were retrieved KnapSack database. The drug-likeness properties predicted using SwissADME web server, bioactivity was assessed PASSOnline server. identification active sites validation protein structures performed SCFBio server Autodock Vina. Specific docking simulations between target carried out AutoDock analysis revealed that contains 20 favorable drug-like properties. Among these, dihydrochrysin, sakuranetin, isopimaric acid, 2S-pinocembrin, 5,7-dihydroxy-8-C-geranylflavanone, 7,4'-dihydroxy-5-methoxyflavanone, 5,7-dihydroxy-8,7-methoxy-5-hydroxy-8-geranylflavanone exhibit activities. In interactions CETP, rubranine (-)-4-hydroxypanduratin A showed lowest binding affinity scores. Meanwhile, sPLA2, 5,7-dihydroxy-8-C-geranylflavanone displayed affinities. conclusion, exhibits high an agent through inhibition atherosclerosis, silico analysis.