Molecular docking studies of withanolides against Cox-2 enzyme.

Yogeswaran Prabhakaran, Sathis Kumar Dinakaran, Sravan Prasad Macharala, Somsubhra Ghosh, Sridevi Ranjitha Karanam, Naveena Kanthasamy, Harani Avasarala

Nalanda College of Pharmacy, Nalgonda, Andhra Pradesh, India.

Pakistan journal of pharmaceutical sciences 2012 Jul

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Withaniasomnifera (Ashwaganda) belonging to the family solanaceae is the subject of our present study. Withanoloides which are the major chemical constituents have been proved of interest because of their structural variations in the hybrids of different races. Docking is the process which brings the two structures together. In the present study we focus the extensive use of tool and graphical software for the identification of the binding energy of selected Withanolides like Withaferin -A, Withanolide-D from Withaniasomnifera and to screen the phytoconstituents that will dock/bind to the active sites of COX-2 enzyme. The relief from the symptoms of inflammation and pain can be by the Pharmacological inhibition of COX which involves the prediction of potential ligand for the treatment of inflammation. The energy value of docking between the target and the phytoconstituents under investigation and comparison with Diclofenac sodium was taken into consideration for coming into conclusion regarding the best pose and the binding ability.

Citation

Yogeswaran Prabhakaran, Sathis Kumar Dinakaran, Sravan Prasad Macharala, Somsubhra Ghosh, Sridevi Ranjitha Karanam, Naveena Kanthasamy, Harani Avasarala. Molecular docking studies of withanolides against Cox-2 enzyme. Pakistan journal of pharmaceutical sciences. 2012 Jul;25(3):595-8