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

Abstract

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 Ax2 , Ax3 , Ax8 and Ax14 exhibited better activity against tested microorganisms, the results of antiproliferative activity indicated that compounds Ax7 and Ax10 showed excellent activity against HCT116. Further, the molecular docking of pyrimidine derivatives Ax1 , Ax9 and Ax10 with CDK8 (PDB id: 5FGK) protein indicated that moderate to better docking results within the binding pocket. Compounds Ax8 and Ax10 having significant antimicrobial and anticancer activities may be selected as lead compounds for the development of novel antimicrobial and anticancer agent, respectively.

AURKB, CHEK1 and NEK2 as the Potential Target Proteins of Scutellaria barbata on Hepatocellular Carcinoma: An Integrated Bioinformatics Analysis

“…14 Molecular docking technique is adopted to realize the drug-receptor interaction and orientation and approach of drug molecules to the target site. 15 In this study, we aim to explore the potential anti-HCC mechanism of Scutellaria barbata through network pharmacology and bioinformatics analysis. Furthermore, molecular docking was also performed to validate the binding interaction of the components in the binding pocket of the target proteins.…”

“… 14 Molecular docking technique is adopted to realize the drug-receptor interaction and orientation and approach of drug molecules to the target site. 15 …”

Bioactive Antidiabetic Flavonoids from the Stem Bark of Cordia dichotoma Forst.: Identification, Docking and ADMET Studies

“…Molecular docking is used to understand the drug-receptor interaction, binding affinity and binding orientation of bioactive molecules into the target protein molecule. The objective behind docking study is to predict a particular biological activity based on the binding orientation/affinity of small molecule ligands to the appropriate target active site [9]. In the docking study, the binding affinity was predicted in terms of the interaction energy (kcal/mole).…”

Bioactive Flavonoids from the Stem Bark of <em>Cordia dichotoma</em> Forst.: Identification, Docking and ADMET Studies

“…The objective behind docking study is to predict a particular biological activity based on the binding orientation/ affinity of small molecule ligands to the appropriate target active site [9]. In the docking study, the binding affinity was predicted in terms of the interaction energy (kcal/mole).…”