DFT, Molecular Docking, Toxicity Investigations and Antifungal Efficacy of N-Aryl Amides of Pyrido[1,2-a]pyrimidin-2-one

Abstract

Potent kinase inhibitors containing N-aryl bonds play a crucial role for enzyme inhibition. Hence, the present investigation was carried out to evaluate the antifungal activity of N-aryl amides of pyrido[1,2-a]pyrimidin 2-ones. The synthesized compounds were evaluated for their in vitro antifungal activity against Aspergillus niger and Candida albicans by the disc diffusion method. All the compounds showed significant antifungal activity. Further, the docking studies were carried out against the active site of 1NMT and 1KS5 fungi protein. The whole compounds showed great binding affinity and possess bioavailability. DFT/B3LYP technique using the 6-31G basis set at gaseous phase all the compounds were optimized and the HOMO-LUMO energies also calculated. Furthermore, in silico prediction of toxicity and bioactive score values indicates that the compounds are highly reactive. According to Lipinski’s “rule of five,” all the compounds are expected to be biologically active. It is expected that these findings will provide clarity regarding molecular recognition and will undoubtedly aid drug scientists in developing novel drugs in the future.