In silico validation of anti-inflammatory activities of compounds isolated from Avena sativa (Oat Meal) extract

Abstract

Oat (Avena sativa) Fam. Poaceae is a cereal originally used as animal feed but now serves as a functional food, as a result of its robust nutritional content such as carbohydrate, protein, lipids, fibres and reported therapeutic uses including anti-inflammatory and anti-oxidant activities. This study is aimed at a systematic molecular docking evaluation of fifteen (15) phytocompounds derived from Oat meal against the active site of cyclooxygenase-2 (COX-2) which is a well-known enzyme implicated in inflammatory responses and a key target in non-steroidal anti-inflammatory drugs (NSAID) development. This procedure has the core objective of predicting the binding affinity and assess the binding mode stability of each ligand in complex with COX-2, with the aim of identifying novel or optimized scaffolds for selective COX-2 inhibitor. The physicochemical properties of the studied compounds were determined to further assess their drug likeness and pharmacokinetic feasibility of the tested compounds with key indicators of logP, aqueous solubility, (logS), molecular weight, number of hydrogen bond donor (HBD), hydrogen bond acceptors (HBA), rotatable bonds (b-rotN) and polar surface area (ASA-P). This study employs the technique of molecular docking simulation using the 10-crystalized ligand of COX-2, S58 a well characterized selective COX-2 inhibitor with the validation done using the molecular operating environment (MOE) software suite. The result shows that 3 compounds; Decanamide, N-(2-hydroxyethyl)- (-4.39±0.33 kcal/mol), Propan-2-ol, 1-(2-isopropyl-5-methylcyclohexy (-16.21±0.04 kcal/mol), 2-Octylcyclopropene-1-heptanol (-10.46±0.03 kcal/mol) show good promise as potential drug candidate compared to Celecoxib (-11.48±0.03) with Propan-2-ol, 1-(2-isopropyl-5-methylcyclohexy having the most favourable docking score among drug like compounds and zero Lipinski’s violation.