IN SILICO EVALUATION, AND QSAR ANALYSIS OF PARA-COUMARIC ACID DERIVATIVES AS POTENTIAL ANTIDIABETIC AGENTS
Abstract
Introduction: Diabetes Mellitus, an international health crisis with Increased death and disability, demands ongoing efforts to discover new, effective, and safe antidiabetic drugs. Para-coumaric acid, a naturally occurring phenolic compound, shows promising antidiabetic potential. This study focused on designed and evaluating five novel para-coumaric acid derivatives (Cn1-Cn5) as potential antidiabetic agents.
Material and Methods: In silico evaluations, including QSAR, ADMET and Molecular docking. QSAR analysis identified crucial chemical descriptors related to antidiabetic activity, achieving a high correlation coefficient (R² = 0.9995).
Results and Discussion: These findings suggest that para-coumaric acid derivatives could serve as promising candidates for antidiabetic drug development. ADMET properties assessed through pkCSM software confirmed favourable pharmacokinetics and toxicity profiles for all derivatives, which also complied with The Five Rules of Lipinski, indicating drug-like properties. Molecular docking (using PyRx), revealed strong binding affinities of the derivatives with alpha-amylase, a key antidiabetic target.
Conclusion: These studies highlighted para-coumaric acid's binding affinity to alpha-amylase (-8.7 kcal/mol), suggesting dual-target antidiabetic potential.
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