Computational Design of Plant‐Based Antistress Agents Targeting Nociceptin Receptor

Abstract

Stress is the body's reaction to the challenges it faces, and it produces a multitude of chemical molecules known as stressors as a result of these reactions. It's also a misalignment of the sympathetic and parasympathetic nervous systems causing changes in a variety of physiological reactions and perhaps leading to stress disorders. The reduction in neurotransmitter & neurohormonal hormones is mainly governed by the nociceptin receptor as G-protein coupled receptor and increased the level of reactive oxygen species. Various synthetic medicines that target nociceptin receptors were utilized to reduce the effects of stress but they come up with a variety of side effects. Because of the widespread utilization and renewed interest in medicinal herbal plants considered to be alternative antistress therapy. Our present work is an approach to decipher the molecular nature of novel herbal leads by targeting nociceptin receptor, under which herbal compounds were screened and validated through insilico methods. Among screened leads, withanolide-B showed stable association in the active site of the nociceptin receptor as an antistress agent with no side effects. Furthermore, the selected lead was also evaluated for stability by molecular dynamic stimulation as well as for pharmacokinetics and toxicity profile. It has been concluded stable conformation of withanolide-B without presence of any major toxic effects. As a result, the in silico molecular docking technique is a highly successful method for selecting a prospective herbal lead molecule with respect to a specific target, and future research can pave the way for further exploration in the drug development field.

A Network Pharmacology Study of the Active Components of Fufang Huangbai Ye for the Treatment of Ulcerative Colitis

“…The chemical constituents of HuangBai plant were explored through literature and it was revealed that it is having a diverse pool of chemical constituents belonging to the class polyphenols, alkaloids, sterols, etc. [39][40][41] Thus, with intent to identify the most potent lead compound present in the above said plant by the computational screening of the chemical library against the shortlisted therapeutic targets associated with the progression of ulcerative colitis. The isomeric smiles for each of the concerned ligand was obtained from Pubchem database which was further utilized for the two-dimensional structure drawing of the ligands.…”