In Silico Molecular Docking Analysis of Selected Natural Biomolecules on Nitric Oxide Synthase

Abstract

Molecular docking has become essential for discovering new drugs from Natural Biomolecules. Nitric Oxide, one of the paracrine hormones, is produced by a set of NO synthases (NOSs) from the precursor L-arginine. Neuronal (nNOS), Inducible (iNOS), and Endothelial (eNOS) NO synthases are three different types of NOS. In this research, current study examined the molecular docking studies of selected biomolecules such as Rutin, Hesperidin, Morin, Luteolin, kaempferol, Myricetin, Apigenin, Curcumin, Cyanidin, quercetin, and Naringenin on Nitric Oxide Synthase. Docking Software (Discovery Studio 2.1, Docking algorithm-Libdock) to analyze the structure and prediction of selected natural biomolecules binding affinity for the targeted nitric oxide syntheses (NOS's) using Homology Modelling such as Primary structure analysis, secondary structure prediction, swiss model – 3D structure prediction, Model validation-PROCHECK, Ramachandran Plot analysis, Verify 3d, PROSA. The docking studies revealed the binding affinity of Rutin with the target protein Endothelial NOS and Neuronal NOS. Hesperidin shows affinity with Inducible NOS. Curcumin also showed high binding affinity with Neuronal and Inducible NOS. According to the findings, the natural biomolecules Rutin, Hesperidin, and Curcumin may be potential targets of nitric oxide synthase, a target for diabetic nephropathy, and exploited as a therapeutic option to evaluate experimentally via cell line research and in vivo studies to ensure its future viability.