DOCKING STUDIES ON BIOACTIVE COMPOUNDS OF NYCTANTHES ARBOR-TRISTIS

Authors

  • T. D. Sandhya Kumari
  • M. A Singara Charya Department of Microbiology, Kakatiya University, Warangal 506009

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 extracts

 

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References

Srivastava V. Molecular docking studies on DMDP derivatives as human DHFR inhibitors. Bioinformation 2008;3:180-8.

Lester J. Breast cancer in 2007: incidence, risk assessment, and risk reduction strategies. Clin J Oncol Nursing 2007;11:619–22.

Williams RS, Green R, Glover JN. Crystal structure of the BRCT repeat region from the breast cancer-associated protein BRCA1. Nat Struct Biol 2001;8:838-42.

Yun CH, Boggon TJ, Li Y, Woo MS, Greulich H, Meyerson M, Eck MJ. Structures of lung cancer-derived EGFR mutants and inhibitor complexes: mechanism of activation and insights into differential inhibitor sensitivity. Cancer Cell 2007;11:217-27.

Chien-Shu C, Chen-Ming T, Chiung-Hua H, Ling-Chu C, Jih-Pyang W, Fong-Chi C, et al. Discovery of 3-(4-bromophenyl)-6-nitrobenzo [1.3.2] dithiazolium ylide 1, 1-dioxide as a novel dual cyclooxygenase/5-lipoxygenase inhibitor that also inhibits tumor necrosis factor-a production. Chern Bioorganic Med Chem 2010;18:597–604.

Shukla AK, Sanjukta P, Dubey VK. Iridiod glucosidases from NAT Result in increased reactive oxygen species and cellular redox homeostasis in balance in Leshmania Parasite. Eur J Med Chem 2012;54:49-58.

Snijesh VP, Singh S. Molecular modeling and network-based approach in explaining the medicinal properties of nyctanthesarbortristis, lippianodiflora for rheumatoid. Arthritis J Bioinf Intelligent Control 2014;3:31-8.

Radha Krishnan N, Ismail IS. The cosmetic potential of Southeast Asian herbs: an overview. Phytochem Rev 2015;14:419-28.

Srinivasan R, Natarajan D, Shiva Kumar MS, Vinuchakkravarthy T, Velmurugan D. Bioassay-guided isolation of mosquito larvicidal compound from acetone leaf extract of elaeagnus indica servett bull and its in silico study. Ind Crops Prod 2015;76:394-401.

Ruyani A, Agus S, Zico FR, Dian S, Efri G. Potential assessment of ethanolic leaf extract Honje (Etlingera hemesphaerica) in regulating glucose and triglycerides on mice (Mus musculus). Int J Sci 2014;3:70-6.

Premkumar B, Murthy MS, Rajgopal K. Medicinal plants for inflammatory artharitis. J Pharmacogn Phytochem 2014;6:51-65.

Abhishek Kumar Sah, Vinod Kumar Verma. Phytochemicals and pharmacological potential of Nyctanthes arbortristis: a comprehensive review. Int J Res Pharm Biomed Sci 2012;3:420-6.

Ramadan B Sopi, Muhammad Feroz Hayat Khan. Bronchodilatory effect of ethanolic extract of the leaves of Nyctanthes arbortristis. Pharmacogn Res 2013;5:169-72.

Govindappa MA. Review on the role of plant(s) extracts and it’s phytochemicals for the management of diabetes. J Diabetes Metab 2015;6:565.

Piccagli L, Fabbri E, Borgatti M, Bezzerri V, Mancini I, Nicolis E, et al. Docking of molecules identified in bioactive medicinal plants extracts into the p50 NF-kappaB transcription factor: correlation with inhibition of NF-kappaB/DNA interactions and inhibitory effects on IL-8 gene expression. BMC Struct Biol 2008;8:1.

Naika HR, Krishna V, Lingaraju K, Chandramohan V, Dammalli M, Navya PN, et al. Molecular docking and dynamic studies of bioactive compounds from Naravelia zeylanica (L.) DC against glycogen synthase kinase-3β protein. J Taibah University Sci 2015;9:41-9.

Published

01-05-2016

How to Cite

Kumari, T. D. S., and M. A. S. Charya. “DOCKING STUDIES ON BIOACTIVE COMPOUNDS OF NYCTANTHES ARBOR-TRISTIS”. International Journal of Pharmacy and Pharmaceutical Sciences, vol. 8, no. 5, May 2016, pp. 361-5, https://journals.innovareacademics.in/index.php/ijpps/article/view/10962.

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