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无数生理和药理活性的具有药理和显着活性的支架。它们可能是发现新型抗菌，抗癌，抗炎，抗真菌，抗结核，抗病毒，抗氧化剂，抗抑郁，抗惊厥和神经保护药物的很好靶标。这篇综述集中于吡唑及其衍生物的计算机模拟对药物化学的重要性。作者讨论了有关计算技术使用的当前可用信息，例如分子对接，基于结构的虚拟筛选（SBVS），分子动力学（MD）模拟，定量结构活性关系（QSAR），使用吡唑部分进行药物设计的比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）。基于吡唑的药物设计主要取决于实验方法和计算方法的集成。作者认为，需要做更多的研究来充分探索吡唑部分的药理潜力，并且计算机方法可以提供很大的帮助。