Abstract

IN SILICO MOLECULAR DOCKING STUDIES OF 2, 4-DISUBSTITUED FURAN IN ANTI- DIABETIC ACTIVITY

Mrs. Sarala A.^*, Mr. Dr. Senthil Kumar S. K., Ms. Keerthika S., Mr. Krishnaraj A., Ms. Krishnaveni G., Ms. Lokeshwari K., Mrs. Madhupriya V.

Abstract

This study investigates the anti-diabetic potential of novel 2,4-disubstituted furan derivatives through molecular docking and ADME analysis. Peroxisome proliferator-activated receptor gamma (PPAR-γ), a key regulator of glucose and lipid metabolism, was selected as the target protein (PDB ID: 1PWM). Molecular docking was conducted using Auto Dock and Swiss Dock to evaluate the binding affinities of the selected compounds. Among the tested derivatives, compounds C1, C15, C16, C17, and C18 demonstrated strong binding interactions with 1PWM, with the highest docking scores of -9.63kcal/mol in Swiss Dock and –15.37 kcal/mol in Auto Dock, indicating high affinity towards the active site. These interactions suggest potential modulation of PPAR-γ, which may enhance insulin sensitivity and glucose uptake. In addition, pharmacokinetic properties were assessed using Swiss ADME. The selected compounds exhibited favorable ADME profiles, including good gastrointestinal absorption, drug-likeness, and compliance with Lipinski’s Rule of Five, suggesting potential for oral bioavailability and therapeutic viability. The combination of strong binding affinity and suitable pharmacokinetic parameters highlights the therapeutic promise of these 2,4-disubstituted furan derivatives as potential anti-diabetic agents. Overall, the study supports further in vitro and in vivo evaluation of these compounds for the development of novel treatments targeting type-2 diabetes mellitus.

Keywords: Molecular docking, 2, 4-Disubstituted Furan, Anti-diabetic activity, 1PWM, Swiss Dock, Binding affinity, Auto Dock.