Structure base virtual screening for identifying inflammatory inhibitors

• Main Authors: Mohamed Tap, Fatahiya, Ahmad Khairudin, Nurul Bahiyah, Mustafa, Iswaibah
• Format: Conference or Workshop Item
• Language: English
• Published: 2021
• Subjects: T Technology (General)
• Online Access: http://eprints.utm.my/id/eprint/96722/1/NurulBahiyah2021_StructureBaseVirtualScreeningforIdentifying.pdf; http://eprints.utm.my/id/eprint/96722/; http://dx.doi.org/10.1088/1757-899X/1051/1/012014
• Institution: Universiti Teknologi Malaysia

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.