DefinePK

Abstract

Background:   Type 2 diabetes is caused by a complex combination of genetic predisposition and lifestyle factors, which contributes to its rising global incidence. α-amylase is a critical pharmaceutical target for reducing postprandial hyperglycemia in diabetes and other metabolic diseases. Because of the numerous side effects associated with synthetic anti-diabetic drugs, the use of natural substances for diabetes management has grown in popularity in recent years. Methods:  In this study, potential α-amylase inhibitors were identified using virtual screening approaches, with a focus on bioactive compounds derived from Zingiber officinale. A comprehensive screening of 383 compounds was performed against the α-amylase active site. Following that, 14 compounds were identified as having greater binding energy efficacy than the control compounds. Results:  The compounds LTS0006138, LTS0117761, LTS0176515, LTS0102243, and LTS0018665 exhibited notable interactions with the catalytic residues of α-amylase in this study, particularly by forming hydrogen bonds with multiple residues within the enzyme. Furthermore, an analysis of the molecular properties and descriptors of these five compounds showed promising drug-like properties. Conclusion:  These compounds show promise as potential novel α-amylase inhibitors; nevertheless, further experimental validation is required to optimize their potency as α-amylase inhibitors. Keywords: Diabetes; α-amylase; Natural compounds; Virtual screening; Drug-likeness