IN SILICO STUDIES OF BYTTNERIA HERBACEA Roxb. BIOACTIVE COMPOUNDS AGAINST ANTI-INFLAMMATORY (COX-1) PROTEIN

Abstract

The present study explored the potential of Byttneria herbacea Roxb. against inflammatory disease by conducting molecular docking studies. The SwissADME tool was utilized to perform a drug-likeness study, which was then followed by molecular docking using the AutoDock 4.2 software. In silico, GC-MS research identified 21 molecules, subsequently evaluated for drug-likeness properties. Based on the ADME analysis, six compounds were recognized as superior compounds. The docking analysis of these six molecules was performed with Autodock 4.2. Finally, two compounds were shown to be effective against Cyclooxygenase-2: 7-Methoxy-2,2-dimethyl-2H-1-benzothiopyran and 3-buten-2-one, 4-(5,5-dimethyl-1-oxaspiro[2.5]oct-4-yl) against the enzyme (COX-1). Excellent docking properties and the lowest binding energy (-6.94 and -6.90 kcal/mol) were also found. According to the data, B. herbacea aerial plant component showed a significant anti-inflammatory molecular docking effect.