:
Pyrazole and its derivatives are a pharmacologically significant active scaffold that have innumerable
physiological and pharmacological activities. They can be very good targets for the discovery of novel anti-bacterial, anticancer, anti-inflammatory, anti-fungal, anti-tubercular, antiviral, antioxidant, antidepressant, anti-convulsant and
neuroprotective drugs. This review focuses on the importance of in silico manipulations of pyrazole and its derivatives for
medicinal chemistry. The authors have discussed currently available information on the use of computational techniques
like molecular docking, structure-based virtual screening (SBVS), molecular dynamics (MD) simulations, quantitative
structure activity relationship (QSAR), comparative molecular field analysis (CoMFA) and comparative molecular
similarity indices analysis (CoMSIA) to drug design using pyrazole moieties. Pyrazole based drug design is mainly
dependent on the integration of experimental and computational approaches. The authors feel that more studies need to be
done to fully explore the pharmacological potential of the pyrazole moiety and in silico method can be of great help.
Combined in Silico and Experimental Approach for Drug Design: The Binding Mode of Peptidic and Non-Peptidic Inhibitors to Hsp90 N-Terminal Domain
