In Silico Molecular Docking Studies of Azadirachta indica Stem Bark Phytochemicals against α-Amylase for Type 2 Diabetes Management

Abstract

Diabetes mellitus and drug resistance pose significant challenges in treatment. Crude extracts from plants, such as Azadirachta indica, which is known for its medicinal properties, could offer alternative agents for diabetes management. However, the specific bioactive compounds responsible for its antidiabetic activity remain poorly understood. In this study, phytochemicals from the stem bark of Azadirachta indica were extracted using chloroform and identified by gas chromatography-mass spectrometry (GC-MS). The antidiabetic potential of these compounds was assessed through in silico molecular docking against the enzyme α-amylase. The results showed that the binding free energy of Indazol-4-one, 3,6,6-trimethyl-1-phthalazin-1-yl-1,5,6,7-tetrahydro- (-9.4 kcal/mol) had a better binding affinity than the control drug Acarbose (-8.5 kcal/mol), while Resveratrol (-8.0 kcal/mol) showed a similar affinity to Acarbose. Both compounds adhered to Lipinski's rule, demonstrating drug-likeness and highlighting their potential as drug candidates for type 2 diabetes mellitus treatment