Affiliation:
1. Department of Chemistry, Miranda House, University of Delhi, India
2. ICARE Eye Hospital and Postgraduate Institute, U.P., Noida, India
Abstract
Pyrazole and its derivatives are a pharmacologically and significantly active scaffolds
that have innumerable physiological and pharmacological activities. They can be very good targets
for the discovery of novel anti-bacterial, anti-cancer, 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.
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,Pharmacology,General Medicine
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