Work

Molecular modeling approach in design of new scaffold of α-glucosidase inhibitor as antidiabetic drug

Year: 2025

Type: article

Abstract: of 0.926, and F-values of 62.569 for CoMFA and 51.478 for CoMFA-RF). Based on these findings, we designed a novel scaffold through scaffold hopping, incorporating a glycosyl group to target the enzyme's active site, an amine group to improve binding affinity, and two phenyl groups that enhance inhibitory activity. Molecular docking and dynamics simulations further validated the stability and efficacy of this scaffold, showing superior interaction with α-glucosidase compared to acarbose. ADME property predictions suggested favorable pharmacokinetic properties, supporting this scaffold's potential for development as a diabetes treatment.

Source: Biochemistry and Biophysics Reports

DOI: 10.1016/j.bbrep.2025.101995

Authors: Fatemeh Amini, Khansa Ismaeal Abbas, Jahan B. Ghasemi

Institution: University of Tehran

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $2,700