Synthesis, X-ray crystallographic analysis, DFT studies and biological evaluation of triazolopyrimidines and 2-anilinopyrimidines
نویسندگان
چکیده
Inspired by the reported antiviral activity of pyrimidines and triazolopyrimidines, two series 2-anilinopyrimidines (5a-e) 1-aryl-[1,2,4]triazolo[4,3-a]pyrimidines (14a-k) were designed synthesized as potential agents. X-ray crystallographic study compounds (14d) (14k) confirmed structure desired isomer revealed coplanarity fused [1,2,4]triazolo[4,3-a]pyrimidine rings with aryl side group. DFT studies insights into mechanism micro-reversible cyclisation step using [B3LYP-D3(BJ)/6–31++G(d,p)]. The pharmacokinetic properties calculation drug likeness scores (DLS) suggested good traditional drug-like led to synthesis derivatives which evaluated for their anti-viral most potent subjected cytotoxicity screening. Compounds (14a), (14c), (14e), (14f) showed moderate strong EC50 values 38 - 186 μM. Compound (14e) (DLS = 0.29) best anti-CHIKV (EC50 μM) lowest (CC50 > 300 μg/ml) against breast cancer cell lines, MCF-7 MD-AMB-231 normal line EA.hy926. Simplification ring, 0.03 0.77). Derivatives (5a-d) fair 200 μM), while (5e) emerged active agent, however cytotoxic.
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ژورنال
عنوان ژورنال: Journal of Molecular Structure
سال: 2022
ISSN: ['0022-2860', '1872-8014']
DOI: https://doi.org/10.1016/j.molstruc.2021.132092