Open AccessDOCKING STUDIES ON ANTIDIABETIC MOLECULAR TARGETS OF PHYTOCHEMICAL COMPOUNDS OF SYZYGIUM CUMINI (L.) SKEELS
Author(s) -
Vellingiri Vadivel,
Smruthi Ganesh,
Mahadevan Venkat,
P. Brindha
Publication year - 2016
Publication title -
asian journal of pharmaceutical and clinical research
Language(s) - English
Resource type - Journals
eISSN - 2455-3891
pISSN - 0974-2441
DOI - 10.22159/ajpcr.2016.v9s3.14920
Subject(s) - syzygium , autodock , docking (animal) , betulinic acid , kaempferol , phytochemical , chemistry , lupeol , traditional medicine , quercetin , biology , biochemistry , medicine , in silico , antioxidant , genetics , nursing , gene
Objectives: Different parts of jamun tree (Syzygium cumini L. skeels) which belongs to the family - Myrtaceae are well-known for their antidiabeticactivity. Traditional practitioners in India are using the leaf, bark, and fruits of this medicinal plant over many centuries to manage the diabeticpatients. Although several research works have been conducted to prove the efficacy of this plant extracts and also to explore the active principles ofthis 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 α-amylase, a key enzyme that involved incarbohydrate 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 (−7.08kcal/mol), petunidin (−6.21 kcal/mol), quercetin (−6.03 kcal/mol), myricetin (−5.80 kcal/mol), and bergenin (−5.27 kcal/mol) when compared tothe 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 inpharmaceutical industry.Keywords: Jamun tree, Syzygium cumini, Phytochemicals, Diabetes, α-amylase, Molecular docking.