eng Oriental Scientific Publishing Company Biomedical and Pharmacology Journal 0974-6242 2024-09-30 17 3 1785 1793 10.13005/bpj/2983 61281 article Muhammad Irfan Bashir 1 Nur Hidayah Kaz Abdul Aziz 2 Dzul Azri Mohamed Noor 3 Umar Idris Ibrahim 1 Zalina Zahari 1 Faculty of Pharmacy, Universiti Sultan Zainal Abidin, Besut Campus, Besut 22200, Terengganu, Malaysia Discipline of Pharmacology, School of Pharmaceutical Sciences, Universiti Sains Malaysia, Minden, Penang, Malaysia. Discipline of Clinical Pharmacy, School of Pharmaceutical Sciences, Universiti Sains Malaysia, Minden, Penang, Malaysia. The aim of the current research was to dock the two abundant bioactive constituents of Polygonum minus leaf extract, in1cluding Quercetin 3-Glucuronide (Miquelianin) and Quercitrin (Quercetin-3-rhamnoside). In-silico Molecular modelling technique was used to predict about a protein (enzyme) interacts with molecules (ligands). Monoamine oxidase-A (MAO-A) is the key enzyme that is involved in the breakdown of neurotransmitters like serotonin and noradrenaline. Drugs that are involved in its inhibition, are considered to be  antidepressant agents. This molecular docking study observed the binding energy of selected ligands and their interactions with amino acid residue along with bond types in the MAO-A structure. Molecular docking was done using Molecular Operating Environment (MOE) software, whereas visualization and expression of results were carried out using Discovery Studio (DS) visualizer. Clorgyline was used in this study as a co-crystal ligand, whereas moclobemide was used as a standard MAO-A inhibitor, and Amitriptyline was used as a common antidepressant which also has some MAO-A inhibitory effect. Quercetin 3-glucuronide (Miquelianin) and Quercitrin (Quercetin-3-rhamnoside) have more binding affinities with MAO-A structure as compared to all other drugs. Its interaction pattern was most likely moclobemide and Clorgyline, which are considered standard MAO-A inhibitors in this study. Based on these results, it is concluded that Quercetin 3-Glucuronide (Miquelianin) and Quercitrin (Quercetin-3-rhamnoside) have the potential to become potent MAO-A inhibitors in future. https://biomedpharmajournal.org/vol17no3/in-silico-molecular-docking-of-two-bioactive-constituents-quercetin-3-glucuronide-and-quercitrin-from-polygonum-minus-leaves-into-monoamine-oxidase-a-crystal-structure/ Docking In-silico Molecular MAO-A Polygonum minus Quercitrin (Quercetin-3-rhamnoside) Quercetin-3-Glucuronide