In silico exploration of anti-inflammatory activity of Pseudarthria viscida root

Abstract

Cyclooxygenase is the key enzyme in the biosynthesis of prostanoids, biologically active substances that are involved in several physiological processes but also in pathological conditions, such as inflammation. The non- steroidal anti-inflammatory drugs (NSAIDs) are among the most commonly medication in the world. The mechanism of action of these drugs is the inhibition of cyclooxygenase-2 enzyme, which catalyse the biosynthesis of prostaglandins-G2 from arachidonic acid. Despite the success of NSAIDs to treat inflammatory disorders with decreased side effects is an ongoing effort. Bioinformatics is seen as an emerging field with the potential to significantly improve how drugs are found brought to the clinical trials and eventually released to the marketplace. Computer-Aided Drug Design (CADD) is a specialized discipline that uses computational methods to stimulate drug-protein interaction. Discovery studio 2.1 provides a set of protocols for predicting and analyzing the interaction between protein and ligands. Molecular Docking experiments were carried out for the compounds identified from the Pseudarthria viscida root extract with cyclooxygenase-2 using Accelry’s DISCOVERY STUDIO 2.1. Docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Out of 13 compounds characterized from Pseudarthria viscida, only three of them docked with cyclooxygenase-2. of that three, d-mannitol-1 – decyl sulfonyl alone can be considered to be lead compound since it satisfies all Lipinski’s rule five.