In-silico INVESTIGATION OF FERULIC ACID DERIVATES AGAINST MAIN PROTEASE SARS-COV

Yuniarta, Tegar Achsendo and Asnawi, Aiyi and Ekowati, Juni (2023) In-silico INVESTIGATION OF FERULIC ACID DERIVATES AGAINST MAIN PROTEASE SARS-COV. Rasayan Journal of Chemistry (Special Issue). pp. 123-134. ISSN 0974-1496(Print); 0976-0083(Online)

PDF Rasayan Special Edition 2022.pdf - Published Version Download (1MB)

Abstract

Ferulic acid is one of the natural compounds which is prevalent in various plants. This compound has known to possess extensive biological activity to get good health and well-being. In this study, we designed 23 derivates of ferulic acid and evaluate their potency in silico as potential SARS-CoV Mpro inhibitors. Furthermore, in silico ADME profiles of designed compounds were evaluated to verify whether the ferulic acid analogs possess an acceptable pharmacokinetic profile. The molecular docking result using AutoDock 4.2.6 showed that compound FA-24, which contained dihydro benzoxazine moiety, possesses a better docking score among the designed compound. Five top compounds based on docking score (FA-16, FA-17, FA-18, FA-23, and FA-24) were then evaluated using molecular dynamics for 10 ns, followed by free binding energy evaluation using the MM-PBSA approach. The result indicated that all compounds formed stable complexes with the enzyme for 100 ns. However, MM-PBSA result showed that compound FA-16, which contained phenyl benzoate moiety, possess higher free binding energy. It is argued that this difference was due to the nature of free binding energy evaluation, which was based on molecular dynamics results. Although, both the docking score and free binding energy of the designed compound are lower than the native ligand (AZP), it is believed that further structure modification could be performed to address this shortcoming. Ultimately, all designed ferulic acid analogs possess optimal absorption and drug-likeness characteristic, while several compounds were predicted to interact with isoforms of CYP450.

Item Type:	Article
Uncontrolled Keywords:	Ferulic Acid, SARS-CoV, Molecular Docking, Molecular Dynamics, MM-PBSA, good health-well- being
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	TEGAR ACHSENDO YUNIARTA
Date Deposited:	23 Mar 2023 03:45
Last Modified:	05 May 2023 02:26
URI:	http://repository.ubaya.ac.id/id/eprint/43621

Actions (login required)

View Item