1403677-39-3Relevant academic research and scientific papers
Structure-activity relationship study of nitrosopyrimidines acting as antifungal agents
Olivella, Monica,Marchal, Antonio,Nogueras, Manuel,Sanchez, Adolfo,Melguizo, Manuel,Raimondi, Marcela,Zacchino, Susana,Giannini, Fernando,Cobo, Justo,Enriz, Ricardo D.
, p. 6109 - 6122 (2012)
The design, synthesis, in vitro evaluation, and conformational study of nitrosopyrimidine derivatives acting as antifungal agents are reported. Different compounds structurally related with 4,6-bis(alkyl or arylamino)-5-nitrosopyrimidines were evaluated. Some of these nitrosopyrimidines have displayed a significant antifungal activity against human pathogenic strains. In this paper, we report a new group of nitrosopyrimidines acting as antifungal agents. Among them, compounds 2a, 2b and 15, the latter obtained from a molecular modeling study, exhibited antifungal activity against Candida albicans, Candida tropicalis and Cryptococcus neoformans. We have performed a conformational and electronic analysis on these compounds by using quantum mechanics calculations in conjunction with Molecular Electrostatic Potentials (MEP) obtained from B3LYP/6-31G(d) calculations. Our experimental and theoretical results have led us to identify a topographical template which may provide a guide for the design of new nitrosopyrimidines with antifungal effects.
