N SILICO MOLECULAR DOCKING STUDIES ONNOVEL CHROMENO PYRIMIDINE ANALOGS FOR THEIR ANTI-MICROBIAL ACTIVITY

Amatur Roquia, DrManoj Kumar
2017 Zenodo  
The aim of the study is to synthesize the novel chiral heterocyclic compounds which are biologically active and conduct docking studies to understand the varius interactions between the synthesized compounds and micro organism.Pyrimidine is an important class of heterocyclic compound that are known to possess antimicrobial properties. 2H-chromenes are also known to possess antimicrobial properties. Chromenopyrimidines are compounds having both pyrimidines and 2H-chromenes rings. Hence, the
more » ... esis of novel chromeno pyrimidine containing chloro, fluoro, trifluoromethyl groups have been carried The synthesized compounds were characterized by 1H NMR, 13C NMR, 19F NMR, FT-IR, GC-MS and elemental analysis. They were screened for their antibacterial activities against Gram-positive (Staphylococcus aureus, Bacillus subtilis), Gram negative (Escherichia coli, Pseudomonas aeruginosa) bacteria and antifungal activities against Aspergillusniger and Candida albicans by cup plate method. The mode of binding of the chromeno pyrimidine derivatives has been of interest because these compounds show activity against both bacteria and fungi. Flexible docking simulations were performed with a series of six chromeno pyrimidine derivatives. Binding preferences as well as the structural and energetic factors associated with them were studied, which suggest that the identified binding conformations of these inhibitors are reliable. Our studies suggest that these compounds having better binding interactions with microbial protein and hence, potentially, their therapeutic utility against microbes.
doi:10.5281/zenodo.5172536 fatcat:6zn3wepnvvfchh5esdoldnhkk4