Molecular docking studies of withanolides against Cox-2 enzyme

• Published in: Pakistan journal of pharmaceutical sciences Vol. 25; no. 3; p. 595
• Main Authors: Prabhakaran, Yogeswaran, Dinakaran, Sathis Kumar, Macharala, Sravan Prasad, Ghosh, Somsubhra, Karanam, Sridevi Ranjitha, Kanthasamy, Naveena, Avasarala, Harani
• Format: Journal Article
• Language: English
• Published: Pakistan Pakistan Journal of Pharmaceutical Sciences 01.07.2012
• Subjects: Binding Sites; Care and treatment; Cyclooxygenase 2 - chemistry; Cyclooxygenase 2 Inhibitors - chemistry; Cyclooxygenase 2 Inhibitors - pharmacology; Diclofenac - chemistry; Health aspects; Inflammation; Models, Molecular; Phytochemicals; Plant molecular biology; Protein Interaction Domains and Motifs; Proteins; Structure; Withanolides - chemistry; Withanolides - pharmacology; Pakistan
• ISSN: 1011-601X

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.