Structure base virtual screening for identifying inflammatory inhibitors was written by Tap, Fatahiya Mohamed;Khairudin, Nurul Bahiyah Ahmad;Mustafa, Iswaibah. And the article was included in IOP Conference Series: Materials Science and Engineering in 2021.Category: benzofurans This article mentions the following:
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 mol. interaction anal. These five compounds were Metacetamol (-11.43 kcal/mol), 7-Methoxybenzofuran2-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-Ethyl1H-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. In the experiment, the researchers used many compounds, for example, 7-Methoxybenzofuran-2-carboxylic acid (cas: 4790-79-8Category: benzofurans).
7-Methoxybenzofuran-2-carboxylic acid (cas: 4790-79-8) belongs to benzofurans derivatives. Benzofuran derivatives are one of the most important oxygen-containing heterocycles. As benzofurans are prone to undergo ring opening of the heterocycle, examples of reduction of this type of aromatics by using dissolving metals are rather scarce.Category: benzofurans
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem