The exploration of medicinal plants' phytochemical compounds as potential inhibitor against human α-3 nicotinic acetylcholine receptors: The insight from computational study

Abstract

Recent trends in health care demonstrate the significant use of herbs as preventive or therapeutic agents against multiple types of diseases, including respiratory disorder caused by cigarette smoking. Thus, in this present study, we explored the potential of medicinal plants' phytochemical compounds as an inhibitor against the human α-3 nicotinic acetylcholine receptor (NAchR). The computation prediction was performed to evaluate the energy and possible interactions among the ligands and target protein. Specifically, the 2D structure of bioactive compounds was retrieved from PubChem database. On the other hand, the protein sequences of human α-3 NAchR were obtained from Uniprot and protein database. The 3D structure was then built up through SWISS-MODEL. Additionally, protein and ligand preparation was employed to optimize the molecular interaction results. The final step of this screening through molecular docking approach was performed using data visualization and analysis. In this study, we found that there are three potential compounds as an inhibitor against α-3 NAchR based on their energy-free binding, namely, Theaflavin-3-Gallate, Asiaticoside, and Theaflavin-3,3-Digallate. Therefore, work indicates that the medicinal plants' bioactive compounds might be the potential to develop as inhibitory agents for α-3 NAchR to minimize the negative effect of nicotine.