Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents.

Pyrimidine nucleus is a significant pharmacophore that exhibited excellent pharmacological activities. A series of pyrimidine scaffolds was synthesized and its chemical structures were confirmed by physicochemical and spectral analysis. The synthesized compounds were evaluated for their antimicrobial potential towards Gram positive and negative bacteria as well as fungal species. They were also assessed for their anticancer activity toward a human colorectal carcinoma cell line (HCT116). Whilst results of antimicrobial potential revealed that compounds , , and exhibited better activity against tested microorganisms, the results of antiproliferative activity indicated that compounds and showed excellent activity against HCT116. Further, the molecular docking of pyrimidine derivatives , and with CDK8 (PDB id: 5FGK) protein indicated that moderate to better docking results within the binding pocket. Compounds and having significant antimicrobial and anticancer activities may be selected as lead compounds for the development of novel antimicrobial and anticancer agent, respectively.