DESIGN OF COX-2 INHIBITORSâ€“AN IN-SILICO APPROACH
Objective: The aim of the present work was to design the novel series of chalcone derivatives of indane-1,3-dione for its inhibition towards COX-2.
Methods: COX-2 inhibitors were designed on the binding ability of the compounds with the target. Docking analysis was performed using Acclerys discovery studio 3.5. Molecular properties, ADME parameters, Toxicity parameters were analysed using the same in-silico tool.
Results: Most of the designed compounds were possessing good binding affinity towards the COX-2. Other in-silico parameters such as ADMET and TOPKAT were within the appreciable range. Among all the designed compounds several compounds possess good CDOCKER energy and CDOCKER interaction energy with specific amino acid indicating that it could possess good binding with the target. Most of the design compounds could act as COX-2 because it forms hydrogen bonding with ARG120.
Conclusion: Compound l possess good binding affinity indicating that the presence of hydroxyl group in the phenyl ring possess good activity which can be further optimized for its druggabality after its pharmacological activity.
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