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Saudi Journal of Medical and Pharmaceutical Sciences (SJMPS)
Volume-5 | Issue-07 | 563-568
Original Research Article
Maltase-Glucoamylase Inhibitory Activity of Isolated Compounds from Swertia Chirata (Wall) Clarke: An In Silico Molecular Docking and Pharmacokinetic Prediction Study
Md. Nazmul Hasan, N. M. Mahmudul Alam Bhuiya, Arkajyoti Paul
Published : July 15, 2019
DOI : 10.36348/sjmps.2019.v05i07.001
Abstract
Diabetes is a metabolic disorder that has worldwide become a major health concern. Medications in current management of diabetes are efficient, although they are significantly associated with intense side effects. Nature has always been a primary source of safer medications historically. As synthetic procedures involves high amount of costs, in silico methods has become essential in drug development methods for screening large dataset of compounds against a target receptor with better rates of success. This study thus aims to explore novel compounds from Swertia chirata that can be effectively used in diabetes management through computational methods. The compounds of S. chirata were screened against human Maltase-glucoamylase (PDB ID: 2QMJ) using Maestro V10.1 of Schrodinger LLC by molecular docking method. In addition, pharmacokinetic and ADME/T properties were analyzed through Swiss ADME online server. Best docked poses were then visualized using Discovery Studio software. Molecular docking studies revealed that Sweroside had the best docking score (-6.039 kcal/mol) against 2QMJ and similar interactions with receptor’s amino acid residues as like the standard drug. Also ADME/T properties of this compound were within the accepted range. In this research, the molecular docking, binding mode and ADME/T characteristics confirm that phytochemicals from this plant especially Sweroside can be a potential lead molecule as anti-diabetic medication.
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