Molecular design and virtual screening of novel heterocyclic derivatives as Glucokinase activators

Year 2024, Volume: 8 Issue: 3, 74 - 98, 19.09.2024

Anuradha Mehra , Pankaj Wadhwa Amit Mittal Aryan Mehra

https://doi.org/10.33435/tcandtc.1386285

Cited By: 1

Abstract

Background: Deficiency of insulin signaling in type 2 diabetes results from insulin resistance or defective insulin secretion and induce hyperglycemia. Diabetes is a global threat that continues to increase day by day at a very high rate in both developing and developed countries. Glucokinase activators (GKA) can be a novel target used for better management of type 2 diabetes. Recently novel GKA Dorzagliatin received market approval by Japan FDA for treatment of type 2 diabetes.
Objective: The purpose of designing glucokinase activators was to develop novel therapeutic molecules with minimum side effects.
Methods: A docking study was conducted using AutoDock Vina 1.5.6, and the structures were created using ChemBiodraw Ultra. The Swiss ADME algorithm was used for online log p prediction.
Results: Among all the molecules designed, AM35 had the highest binding affinity to GK receptors. For good absorption and elimination, Log P values range from 2-3.08, indicating good lipophilic properties.
Conclusion: The new lead molecules were designed as glucokinase activators, which had a better pharmacokinetic profile and higher binding affinity.

Keywords

Type 2 diabetes, Glucokinase activator, molecular docking, AutoDock Vina

Ethical Statement

Not Applicable

Supporting Institution

Not Applicable

Project Number

Not Applicable

Thanks

Not Applicable

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