Azole-Pyrimidine Hybrid Anticancer Agents: A Review of Molecular Structure, Structure Activity Relationship, and Molecular Docking

Abstract

Cancer has emerged as one of the leading causes of deaths globally partly due to the steady rise in anticancer drug resistance. Pyrimidine and pyrimidine-fused heterocycles are some of the privileged scaffolds in medicine, as they possess diverse biological properties. Pyrimidines containing azole nucleus possesses inestimable anticancer potency and has enormous potential to conduct the regulation of cellular pathways for selective anticancer activity. The present review outlines the molecular structure of pyrimidine-fused azoles with significant anticancer activity. The structure activity relationship and molecular docking studies have also been discussed. The current review is the first complete compilation of significant literature on the proposed topic from 2016 to 2020. The information contained in this review offers a useful insight to chemists in the design of new and potent anticancer azole-pyrimidine analogues.

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“…Molecular docking is the most popular computational structure-based drug design method and has become an effective computer-aided technique for drug discovery [ 55 , 56 , 57 ]. The spatial and energetic match allows molecular docking to predict the conformation of small molecule ligands in the appropriate target binding site with high accuracy.…”

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