Design, Synthesis, Molecular Docking and Antimicrobial Activity of New Thiazole-Fused Pyrimidine Derivatives

A new class of compounds formed by the linkage of –N=C– (Schiff base) with pyrimidine fused thiazole moieties was designed and synthesized. All the synthesized novel 15 compounds were characterized by spectral analysis and screened for their antimicrobial activity. To gain a prior evidence for obtaining a good antimicrobial property a molecular docking study was carried out on the 3D structure of enzyme using Maestro 16.0 program (Schrödinger Inc., USA). Molecular docking studies demonstrated a better docking score and interacted well with the target protein. Antimicrobial results revealed that compounds 4d, 4i and 4k showed the overall good result against tested microbes. Physico-chemical parameters of the designed compounds were predicted in silico using the QikProp module of Schrödinger. Compound 4i exhibited the best ADME features and highest binding affinity. The in silico molecular docking study revealed their FabH inhibitory action. According to the in silico findings, all the 15 newly framed derivatives would be regarded as leads for the discovery of novel antimicrobial agent. Compound 4d emerged as a significant bioactive molecule among all the docked analogues.