Synthesis, Molecular Docking and Pharmacological Study of Some New Thiopyrimidine Derivatives

Abstract

A series of some new 3-(2-(ethylthio)-6-phenyl-3,4-dihydropyrimidin-4-yl)-4H-benzo[h]chromen-4-one 2(a-f) derivatives has been synthesized using 3-(6-Substituted phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-yl)-4H-benzo[h]chromen-4-one 1(a-f) at room temperature. The obtained products were further characterized on basis of Elemental analysis, IR, 1H-NMR, 13C-NMR spectroscopy and Mass spectrometry. These newly synthesized compounds were evaluated for the antibacterial properties against various gram positive and gram negative bacterial species using well-diffusion method. The invitro antibacterial result shows that these compounds possess moderate to good antibacterial properties at concentration of 10 μl. Further, molecular docking studies of the synthesized derivatives were carried out to depict their hypothetical binding mode using Auto dock tools with respect of 3S2P (CDK2). Effective free binding energies, receptor interaction sites, ligand interacting moieties, amino acid residues involved in ligand–receptor complex as well as bonding types of compound displayed better inhibition and selectivity toward CDK2 transferase inhibitor.