DOCKING STUDIES ON BIOACTIVE COMPOUNDS OF NYCTANTHES ARBOR-TRISTIS
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2016, Vol 8, Issue 5
Abstract
Objective: The aim of the present study is to predict the interaction between selected ligand and different types of inflammatory and cancer target proteins.Methods: In silico study of protein-ligand interaction involves molecular docking, where the binding energy and geometry of ligands, substrates or possible drug candidates to target proteins is predicted by using computational chemistry methods. Results: A highest binding energy of-4.35 kcal/mol at 10th run was observed with C15H24O11 compound from dried stem methanolic extract on Nyctanthes arbor-tristis against 1JNX receptor protein. 4.37 kcal/mol at 10th run was observed with C21H14O4compound fromdried fruit methanolic extract against 1CX2. 2ITO lung cancer protein with ligand from dried fruit methanolic showed a highest binding energy of-6.77 kcal/mol at 10th run with different bond interactions. Among all the drugs 2ITO showed its effectiveness in binding with selected cancer target proteins.Conclusion: The results reveal in silico study support the interaction of protein-ligand that is binding and interaction of ligands from N. arbor-tristis with inflammatory and cancer targets in molecular docking studies.Keywords: Molecular Docking Studies, Nyctanthes arbor-tristis, Glycosides and Phenols, Methonolic extractsÂ
Authors and Affiliations
T. D. Sandhya Kumari, M. A Singara Charya
Keywords
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