VIRTUAL SCREENING OF STILBENE ANALOGUE AND INSILICO, IN VITRO ANTIPROTOZOAL EVALUATION OF LEAD MOLECULES
##semicolon##
Stilbene analogues##common.commaListSeparator## Virtual screening##common.commaListSeparator## Protein data bank##common.commaListSeparator## Docking##article.abstract##
Objective: The objective of present study is the virtual screening of stilbene analogues followed by the in silico and in vitro evaluation for its anti protozoal activity.
Methods: The method of virtual screening selected is the structure-based virtual screening using ChEMBL database. The in silico analysis was performed using auto dock tools 4.2. The docking was performed using 1T5F (Arginase I-OH complex) as the binding proteins which are drawn from the protein data bank.
Results: The stilbene analogues from virtual screening are allowed to dock with the proteins the binding energies and docking positions were determined using auto dock tools 4.2. The in vitro evaluation of anti protozoal activity was performed.
Conclusion: The stilbene analogues are capable of producing the antiprotozoal activity.
##submission.citations##
Renata Mikstacka. Tubulin-interactive stilbene derivatives as anticancer agents. Cell Mol Biol Lett 2013;18:368-97.
www.drugbank.ca/drugs/DB05143 [Last accessed on 10 Apr 2017]
Sean Ekins. In silico repositioning of approved drugs for rare and neglected diseases. Drug Discovery today 2011;16:7-8.
Wodak SJ, Janin J. Computer analysis of protein-protein interaction. J Mol Biol 1978;124:323–42.
Walteijcpr.2017v9i5.12184rs WP, Murcko MA. Library filtering systems and prediction of drug-like properties. In virtual screening for bioactive molecules. Wiley-VCH 2000:10:15–32.
Kuntz ID, Blany JM, Oatley SJ, Langridge R, Ferrin TE. A geometric approach to macromolecule-ligand interactions. J Mol Biol 1982;161:269–88.
Mugge I, Enyedy I. Virtual screening. In: Burger’s Medicinal chemistry and Drug discovery. 6th Vol. 1. Verginia: Wiley Interscience; 2003. p. 243–79.
Shoichet BK. Virtual screening of chemical libraries. Nature 2004;432:862–5.
Tondi D, Slomczynska U, Costi MP, Watterson DM, Ghelli S, Shoichet BK. Structure based discovery and in-parrallel optimization of novel competitive inhibitors of thymidylate synthase. Chem Biol 1999;6:319–31.
Walters WP, Murcko MA. Library filtering systems and prediction of drug-like properties. In Virtual Screening for Bioactive Molecules. Wiley-VCH 2000:10:15–32.