Research Article | Volume: 6, Issue: 12, December, 2016

Molecular Docking Studies of Phytoconstituents Identified in Crocus sativus, Curcuma longa, Cassia occidentalis and Moringa oleifera on Thymidylate Synthase – An Enzyme Target for Anti-Cancer Activity

Nikitha K. Heble Rishitha Chowdary Mavillapalli Ramesh Selvaraj Srikanth Jeyabalan   

Open Access   

Published:  Dec 28, 2016

DOI: 10.7324/JAPS.2016.601218
Abstract

The aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in four Indian medicinal plants namely Crocus sativus, Curcuma longa, Cassia occidentalis and Moringa oleifera for anti-cancer activity. In-silico docking analysis was performed by using Molegro Virtual Docker (MVD). The parameter used for the docking analysis are MolDock score, Rerank score and H-Bond interactions (binding energy). The target for anti-cancer activity is thymidylate synthase. The X-Ray crystal co-ordinate of thymidylate synthase (PDB ID- 1HVY) was retrieved from protein data bank in .pdb format. The phytoconstituents of four medicinal plants were retrieved from PubChem compound database in .mol format. The standard drugs Ralitrexed, 5-Fluorouracil and Vinblastine were obtained from the drug bank in .mol format for comparison. The comparative anti-cancer activity of the phytoconstituents of four medicinal plants are analysed by docking score and binding energy. It was analysed from the parameters of docking that the phytoconstituents from Crocus sativum showed better anti-cancer activity compared to that of the standard drugs.


Keyword:     In-silico docking Phytoconstituents Medicinal Plants Cancer Molegro Virtual Docker.


Citation:

Heble NK, Mavillapalli RC, Selvaraj R, Jeyabalan S. Molecular Docking Studies of Phytoconstituents Identified in Crocus sativus, Curcuma longa, Cassia occidentalis and Moringa oleifera on Thymidylate Synthase: An Enzyme Target for Anti-Cancer Activity. J App Pharm Sci, 2016; 6 (12): 131-135.

Copyright:The Author(s). This is an open access article distributed under the Creative Commons Attribution Non-Commercial License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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