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

Widyananda, Muhammad Hermawan and Kurniasari, Coni Anggie and Alam, Fajar Mustika and Rizky, Wahyu Choirur and Dings, Tim Godefridus Antonius and Ansori, Arif Nur Muhammad and Antonius, Yulanda (2023) Exploration of Potentially Bioactive Compounds from Fingerroot (Boesenbergia rotunda L.) as Inhibitor of Atherosclerosis-Related Proteins (CETP, ACAT1, OSC, sPLA2): An in silico Study. Jordan Journal of Pharmaceutical Sciences, 16 (3). pp. 550-564. ISSN 1995-7157; E-ISSN 2707-6253

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Abstract

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

Item Type:	Article
Uncontrolled Keywords:	ACAT1, atherosclerosis, CETP, molecular docking, OSC, sPLA2e.
Subjects:	Q Science > Q Science (General) R Medicine > R Medicine (General)
Divisions:	Faculty of Technobiology > Department of Biology
Depositing User:	YULANDA ANTONIUS
Date Deposited:	13 Feb 2024 02:07
Last Modified:	03 Sep 2024 04:34
URI:	http://repository.ubaya.ac.id/id/eprint/45941

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