VIRTUAL SCREENING OF STILBENE ANALOGUE AND INSILICO, IN VITRO ANTIPROTOZOAL EVALUATION OF LEAD MOLECULES


G. Lalasa, S. Vijayaraj, K. Thamizhvanan, K. Chaithanyaveena

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.


Keywords


Stilbene analogues, Virtual screening, Protein data bank, Docking

| PDF | HTML |

References


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.




About this article

Title

VIRTUAL SCREENING OF STILBENE ANALOGUE AND INSILICO, IN VITRO ANTIPROTOZOAL EVALUATION OF LEAD MOLECULES

Keywords

Stilbene analogues, Virtual screening, Protein data bank, Docking

DOI

10.22159/ijcpr.2017v9i5.12184

Date

21-09-2017

Additional Links

Manuscript Submission

Journal

International Journal of Current Pharmaceutical Research
Vol 9, Issue 5 (Aug-Sep), 2017 Page: 97-99

Online ISSN

0975-7066

Statistics

1 Views | 0 Downloads

Authors & Affiliations

G. Lalasa
Department of Pharmaceutical Analysis, Sree Vidyanikethan College of Pharmacy, Sri Sainath Nagar, Chandragiri (Mandal), Tirupati ,Chittoor (Dist), A. P.
India

S. Vijayaraj
Department of Pharmaceutical Analysis, Sree Vidyanikethan College of Pharmacy, Sri Sainath Nagar, Chandragiri (Mandal), Tirupati ,Chittoor (Dist), A. P.
India

K. Thamizhvanan
Department of Pharmaceutical Analysis, Sree Vidyanikethan College of Pharmacy, Sri Sainath Nagar, Chandragiri (Mandal), Tirupati ,Chittoor (Dist), A. P.
India

K. Chaithanyaveena
Department of Pharmaceutical Analysis, Sree Vidyanikethan College of Pharmacy, Sri Sainath Nagar, Chandragiri (Mandal), Tirupati ,Chittoor (Dist), A. P.
India


Refbacks

  • There are currently no refbacks.