In silico screening of bioactive compounds from various medicinal plants for α-2 neuronal nicotinic acetylcholine receptor inhibitor candidate

Abstract

Nicotine dependence can cause numerous adverse effects, especially cardiovascular, cancer, respiratory, and gastrointestinal diseases. In order to minimize the manifestation of nicotine, inhibition on the receptor's binding site is needed. Our previous in silico study shows the activity of several bioactive compounds from Camelia sinensis, Orthosipon aristatus, and Moringa oleifera might be potent as α-3 nicotinic acetylcholine receptor. Thus, in this present study, we extend the screening of inhibitor potency from Kaempferia pandurata, Camelia sinensis, Centella asiatica, Moringa oleifera, and Orthosipon aristatus bioactive compounds against the α-2 NAchR. In silico approach was performed to screen and predict the possibility of drug-likeness and medicinal plant properties of bioactive compounds. The 2D and 3D structures of ligands and protein were retrieved from PubChem and SWISS Model, respectively. The molecular docking strategy and optimization, also visualization were occupied as our previous study. The present findings show that the bioactive compounds from K. pandurata, C. sinensis, C. asiatica, M. oleifera, and O. aristatus have the possibility to be potential α-5 NAchR inhibitor.