Title: Molecular docking analysis of natural compounds from medicinal plants against α-amylase and α-glucosidase of type 2 diabetes

Authors: Vikas Kumar; Divyanshi Mishra; Nitin Sharma; Ashwani Kumar; Jashanpreet Kaur

Addresses: Faculty of Applied Sciences and Biotechnology, Shoolini University of Biotechnology and Management Sciences, Bajhol, PO Sultanpur, Distt. Solan-173229 (HP), India; University Institute of Biotechnology, Chandigarh University, Gharuan, Mohali, Punjab, 140413, India ' Faculty of Applied Sciences and Biotechnology, Shoolini University of Biotechnology and Management Sciences, Bajhol, PO Sultanpur, Distt. Solan-173229 (HP), India ' Department of Biotechnology, Chandigarh Group of Colleges, Landran, Mohali, Punjab, India ' University Institute of Biotechnology, Chandigarh University, Gharuan, Mohali, Punjab, 140413, India ' University Institute of Biotechnology, Chandigarh University, Gharuan, Mohali, Punjab, 140413, India

Abstract: Diabetes is a metabolic condition in which the human body cannot produce or absorb insulin adequately, resulting in increased blood sugar levels. Traditional herbal remedies are gaining popularity since they have fewer adverse effects, unlike chemical or allopathic treatments. α-amylase and α-glucosidase are key digestive enzymes that hydrolyse the alpha-1,4-glycosidic bonds in starch, amylopectin, amylose, glycogen, and other maltodextrins to generate glucose. The present project aimed to computationally screen phytochemicals derived from anti-diabetic medicinal plants for their inhibitory effects on human α-amylase (PDB ID: 1HNY) and α-glucosidase (PDB ID: 3WY2) proteins. Based on the literature review, 20 plants were chosen based on their anti-diabetic effects, and 100 phytocompounds were derived from them. Molecular docking was also used to determine the phytocompounds' binding affinity for both receptors. The molecular docking results revealed that only 30 phytocompounds had better binding affinity than acarbose; moreover, these compounds were evaluated for drug likeliness and toxicity analyses. Only two phytocompounds, kaempferol, and marmin, were proven to be non-toxic out of 100 tested phytocompounds, making them strong treatments for type 2 diabetes that can replace synthetic treatments. However, in vitro, in vivo, and clinical studies are required to identify the exact effectiveness of selected therapeutics.

Keywords: diabetes; phytocompounds; α-amylase protein; α-glucosidase protein; molecular docking; drug-likeness; toxicity.

DOI: 10.1504/IJBRA.2023.135366

International Journal of Bioinformatics Research and Applications, 2023 Vol.19 No.4, pp.280 - 305

Received: 17 Jan 2023
Accepted: 02 Jun 2023
Published online: 06 Dec 2023 *

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