DOCKING STUDIES ON ANTIDIABETIC MOLECULAR TARGETS OF PHYTOCHEMICAL COMPOUNDS OF SYZYGIUM CUMINI (L. SKEELS
ABSTRACT Objectives: Different parts of jamun tree (Syzygium cumini L. skeels) which belongs to the family Myrtaceae are well known for their antidiabetic activity. Traditional practitioners in India are using the leaf, bark, and fruits of this medicinal plant over many centuries to manage the diabetic patients. Although several research works have been conducted to prove the efficacy of this plant extracts and also to explore the active principles of this plant drug, there is no information regarding the interaction of phytoconstituents of jamun tree with diabetic targets at the molecular level. Hence, this study focused to apply a computational approach to reveal the interaction of molecules of jamun tree with antidiabetic targets. Methods: Lamarckian genetic algorithm methodology was used for docking of 22 phytoconstituents with a amylase, a key enzyme that involved in carbohydrate metabolism using Autodock software. Results: Analysis of binding energy of ligands with target receptors was remarkably lower especially for friedelin 9.54 kcal/mol) epifriedelanol 8.98 kcal/mol) betulinic acid 8.60 kcal/mol) beta sitosterol 8.56 kcal/mol) petunidin 3 gentiobioside 7.52 kcal/mol) kaempferol 7.08 kcal/mol) petunidin 6.21 kcal/mol) quercetin 6.03 kcal/mol) myricetin 5.80 kcal/mol) and bergenin 5.27 kcal/mol) when compared to the synthetic drug acarbose 2.43 kcal/mol) Conclusion: Potential molecules identified from this study could be considered as a lead to design/synthesize anti diabetic drug molecules in pharmaceutical industry. Keywords Jamun tree, Syzygium cumini, Phytochemicals, Diabetes, a amylase, Molecular docking.