Docking studies on anti-diabetic molecular targets of phytochemical compounds of Syzygium cumini (L.) Skeels.

摘要

Different parts of Jamun tree ( Syzygium cumini L. Skeels) which belongs to the family Myrtaceae are well known for their anti-diabetic 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 molecular level. Hence, the present study focused to apply a computational approach to reveal the interaction of molecules of Jamun tree with anti-diabetic targets. Lamarckian genetic algorithm methodology was used for docking of 22 phytoconstituents with alpha-amylase, a key enzyme that involved in carbohydrate metabolism. Analysis of binding energy of ligands with target receptors was remarkablylower 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 Berginin (-5.27 kcal/mol) when compared to the synthetic drug acarbose (-2.43 kcal/mol). Hence, the potential molecules identified from the present study could be considered as a lead to design / synthesize anti-diabetic drug molecules in pharmaceutical industry.