Department of Chemistry, Miranda House, University of Delhi, India.
ICARE Eye Hospital and Postgraduate Institute, U.P., Noida, India.
Mini Rev Med Chem. 2021;21(2):204-216. doi: 10.2174/1389557520666200901184146.
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.
吡唑及其衍生物是具有重要药理学活性的支架，具有无数的生理和药理活性。它们可以成为新型抗菌、抗癌、抗炎、抗真菌、抗结核、抗病毒、抗氧化、抗抑郁、抗惊厥和神经保护药物发现的非常好的靶点。本综述重点介绍了吡唑及其衍生物在药物化学中的计算机模拟操作的重要性。作者讨论了目前可利用的计算技术，如分子对接、基于结构的虚拟筛选 (SBVS)、分子动力学 (MD) 模拟、定量构效关系 (QSAR)、比较分子场分析 (CoMFA) 和比较分子相似性指数分析 (CoMSIA)，用于基于吡唑部分的药物设计。基于吡唑的药物设计主要取决于实验和计算方法的结合。作者认为，需要进一步开展更多的研究来充分挖掘吡唑部分的药理学潜力，而计算机模拟方法可以提供很大的帮助。
