As part of our exploration for new antibacterial and antifungal agents, a series of 2-(2-amino-5-azido-6- phenylpyrimidin-4-yl)-4-substituted phenols hybrids were synthesized. Simulation of virtually designed 25 compounds have been studied for their binding active sites of tyrosyl-tRNA synthetase (TyrRS) and cytochrome P450 14
-sterol demethylase CPY51 enzyme using molecular modeling of protein– ligand interactions to predict drug structure–activity relationship. For comparison, the binding behavior of known standard drugs has also been studied. Synthesized compounds were screened for their in vitro antibacterial activity against Staphylococcus aureus, Salmonella typhi, antifungal activity against the opportunistic pathogens Candida albicans and Aspergillus niger. The objective of our research is to accept the challenge of discovery of new drug. To ensure the desired target specificity and potency, bioavailability and lack of toxicity, our approach stems out lead generation from virtual screening to their synthesis and ends up with biological assays.