Estimation of Binding Affinity of Selected Nutmeg Phytochemicals with Human hypocretin-2/Orexin-B by In Silico Molecular Docking to Evaluate Their Inhibitory Activity.

Abstract

Structure based drug design is an important method for the discovery of new drug candidates. A vital part of this
method is to find out the binding affinity of the complex formed by docking small molecules in the binding site
of the receptor. A few phytochemicals found in nutmeg seeds (Myristica fragrans) were selected for the current
in silico docking studies to evaluate their inhibitory activity on human hypocretin-2/Orexin-B which is a
hypothalamic neuropeptide.
Ligand preparation and subsequent molecular docking with the target protein were performed using AutoDock
Vina software. Binding affinity of the phytochemicals were predicted towards the hypothalamic neuropeptide
Orexin-B. Only the lowest energy poses were considered for comparison