Abstract

IN SILICO DESIGN AND MOLECULAR DOCKING STUDIES OF CHROMONE DERIVATIVES IN ANTI-DIABETIC, ANTICANCER, ANTI-INFLAMMATORY AND ANTIOXIDANT ACTIVITIES

Dr. S. K. Senthil Kumar, *Mr. S. Venkatraman, V. Swetha, K. Tamizhendhi, K. Thirumalai Selvan, G. Thiruvengadam, K. Thowsif

Abstract

Chromone derivatives are an important class of heterocyclic compounds known for their wide range of pharmacological activities, including anti-diabetic, anticancer, anti-inflammatory, and antioxidant effects. The present study focuses on the in silico design and molecular docking analysis of chromone derivatives to evaluate their potential biological activities against selected therapeutic targets. Ten chromone derivatives were selected from various reported studies and analyzed using computational approaches. The physicochemical and pharmacokinetic properties of the selected compounds were evaluated using SWISSADME software to determine their drug-likeness and compliance with Lipinski‟s Rule of Five. The toxicity profiles of the compounds were assessed using the PROTOX 3.0 online tool. Molecular docking studies were carried out using SWISSDOCK against target proteins associated with anti-diabetic, anticancer, anti-inflammatory, and antioxidant activities. The docking results demonstrated significant binding affinities of several chromone derivatives with the selected target proteins. Among the tested compounds, C10 showed the best anti- diabetic activity with a docking score of −8.4821 kcal/mol, C4 exhibited the highest anticancer activity with a docking score of −8.4090 kcal/mol, C9 showed potent anti-inflammatory activity with a docking score of −8.3979 kcal/mol, and C6 demonstrated strong antioxidant activity with a docking score of −8.3251 kcal/mol. Most compounds satisfied ADME and drug- likeness criteria, indicating favorable pharmacokinetic properties. The study concludes that chromone derivatives possess promising biological potential and may serve as effective lead molecules for the development of novel therapeutic agents. Further in vitro and in vivo studies are recommended to validate the computational finding.

Keywords: Molecular Docking, Anti-Cancer, Anti-Diabetic, Anti-Inflammatory, Antioxidant, Protox.