期刊
MINI-REVIEWS IN MEDICINAL CHEMISTRY
卷 21, 期 2, 页码 204-216出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/1389557520666200901184146
关键词
Pyrazole; quantitative structure activity relationship (QSAR); molecular docking; pharmacological activities; drug design
Pyrazole and its derivatives are pharmacologically active scaffolds with various potential applications in drug discovery. Computational techniques such as molecular docking and molecular dynamics simulations play a crucial role in designing drugs based on pyrazole moieties. Integration of experimental and computational approaches is essential for maximizing the pharmacological potential of pyrazole derivatives.
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.
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