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Original Article

J App Pharm Sci. 2016; 6(12): 131-135

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.


Aim & Objectives: The aim & 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 & Moringa oleifera for anti-cancer activity.
Materials & Methods: 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 HBond 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 & Vinblastine were obtained from the drug bank in .mol format for comparison.
Results & Conclusions: The comparative anti-cancer activity of the phytoconstituents of four medicinal plants are analysed by docking score and binding energy. The MolDock score of the top four ligands Ralitrexed, Crocetin, Curcumin & Niazimicin was found to be -173.887, -125.41, -106.289 & -104.745 respectively. 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.

Key words: In-silico docking, Phytoconstituents, Medicinal Plants, Cancer, Molegro Virtual Docker.

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