Open AccessStructure Base Virtual Screening for Identifying Inflammatory Inhibitors
Author(s) -
Fatahiya Mohamed Tap,
Nurul Bahiyah Ahmad Khairudin,
Iswaibah Mustafa
Publication year - 2021
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1051/1/012014
Subject(s) - virtual screening , chemistry , nitro , indole test , inflammation , phospholipase a2 , benzene , enzyme , anti inflammatory , stereochemistry , combinatorial chemistry , pharmacology , biochemistry , organic chemistry , medicine , immunology , pharmacophore , alkyl
Phospholipase A2 (PLA2) is an enzyme that induces inflammation, making PLA2 activity an effective approach to reduce inflammation. Therefore, investigating natural compounds for this PLA2 inhibitory activity has important therapeutic potential. The objective of this study was to investigate the potential inhibitors for inflammatory diseases through a virtual screening approach. Out of 10,000 compounds from zinc database, only five compounds were selected based on the lowest free energy binding and further used for molecular interaction analysis. These five compounds were Metacetamol (-11.43 kcal/mol), 7-Methoxybenzofuran-2-carboxylic acid (-10.22 kcal/mol), 6-nitro-4H-1,3-benzodioxine-8-carbaldehyde (-10.08kcal/mol), 4-(2-Amino-1,3-thiazol-4-yl)benzene-1,3-diol (-9.86 kcal/mol), and 1-Ethyl-1H-indole-3-carbaldehyde (-9.53 kcal/mol). These findings also provide insight on valuable implications for the use of these five compounds in treating inflammation, and may help researchers develop more natural bioactive compounds in daily foods as anti-inflammatory agent.