Molecular docking studies of withanolides against Cox-2 enzyme.
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.
Nalanda College of Pharmacy, Nalgonda, Andhra Pradesh, India.
Yogeswaran
Y
Prabhakaran
Sathis Kumar
SK
Dinakaran
Sravan Prasad
SP
Macharala
Somsubhra
S
Ghosh
Sridevi Ranjitha
SR
Karanam
Naveena
N
Kanthasamy
Harani
H
Avasarala
D001665:Binding Sites; D051546:Cyclooxygenase 2 / Q000737:chemistry*; D052246:Cyclooxygenase 2 Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D004008:Diclofenac / Q000737:chemistry; D008958:Models, Molecular; D054730:Protein Interaction Domains and Motifs; D054358:Withanolides / Q000737:chemistry* / Q000494:pharmacology
C433551:3-rhamnopyranosyl(1-4)-glucopyranosyl-12-diacetoxy-20-hydroxywitha-5,24-dienolide; D052246:Cyclooxygenase 2 Inhibitors; D054358:Withanolides; D004008:Diclofenac; C010376:withanolide D; D051546:Cyclooxygenase 2