In Silico Evaluation of Natural Phenolic Compounds Targeting the S1P1 Receptor and Cardiovascular-Related Protein Targets: Molecular Docking and ADMET Analysis
Year: 2026
Type: article
Abstract: The aim of this study was to evaluate the potential interactions of selected phenolic compounds with the S1P1 receptor and cardiovascular-related protein targets using molecular docking, and to investigate their pharmacokinetic and toxicological properties via in silico ADMET analysis. Six different protein structures (PDB: 3VY2, 7C4S, 7TD3, 7VIE, 7VIF and 7WF7) were obtained from the Protein Data Bank database. Apigenin, fisetin, kaempferol, quercetin, resveratrol and rosmarinic acid were used as ligands. Molecular docking analyses were performed using AutoDock Vina software, and the most suitable binding positions were determined based on RMSD and binding energies. Furthermore, ADMET properties were evaluated using ADMETlab 3.0. All compounds exhibited suitable binding affinity for the selected protein targets. Docking scores ranged from -7.2 to -9.3 kcal/mol. Apigenin and rosmarinic acid demonstrated stronger and more consistent binding profiles compared to the other compounds. Interaction analyses have shown that hydrogen bonds, π–π interactions and hydrophobic contacts play a significant role in complex stability. According to ADMET analysis, apigenin exhibited better membrane permeability, whilst rosmarinic acid presented a more stable metabolic profile. The findings suggest that apigenin and rosmarinic acid, in particular, may be potential therapeutic candidates for the S1P1 receptor and cardiovascular-associated proteins. However, further in vitro and in vivo studies are required to validate these results.
Authors: Ömer Göç, Bişar Amaç, Adem Necip
Institution: Harran University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7168259602