Molecular Docking Analysis of Catharanthus roseus Bioactive Compounds

Abstract

Catharanthus roseus (Sadabahar) is a well-known medicinal plant reported in several research studies to possess antidiabetic, antioxidant and enzyme-inhibitory activities due to the presence of bioactive alkaloids such as vindoline, catharanthine, ajmalicine and serpentine. Diabetes mellitus is a major global health problem characterized by chronic hyperglycaemia and metabolic imbalance. Synthetic antidiabetic drugs are often associated with side effects and limited long-term effectiveness. Medicinal plants have therefore gained significant attention as alternative therapeutic sources. The purpose of this study was to analyse, using published research data and in silico tools, the antidiabetic potential of bioactive compounds from Catharanthus roseus by evaluating their interaction with key diabetes-related enzymes involved in glucose metabolism. Bioactive compounds of Catharanthus roseus were selected based on literature and phytochemical studies. Their three-dimensional structures were obtained from chemical databases. Molecular docking analysis was performed against important diabetic target proteins such as α-amylase, α-glucosidase and dipeptidyl peptidase-4 (DPP-4) using standard in silico docking software. Binding affinity, hydrogen bonding and interaction stability were analysed to predict inhibitory potential. The in silico analysis showed that several phytochemicals, particularly vindoline, catharanthine and ajmalicine, exhibited strong binding affinity and stable interactions with diabetic target enzymes. These compounds demonstrated potential inhibitory effects on carbohydrate-digesting enzymes and glucose-regulating proteins, which support previously, reported experimental antidiabetic activity of Catharanthus roseus.