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New strategy for the synthesis of 2-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1 H -purin-8-yl)acetonitrile through a molecular linking with pyridopyrimidine, pyrazolopyridine, and pyranonapthyridine derivatives. The newly synthesized compounds were characterized on the basis of spectral (FT-IR,  1 H,  13 C NMR, Mass spectral) analyses and further screened for their antimicrobial, antioxidant, and anticancer properties. Compound  6a  indicated a higher activity against Gram-negative bacteria and compound  7d  toward Gram-positive bacteria. Antifungal validation of the compounds revealed  7b  as sensible against  Aspergillus niger ,  Aspergillus oryzae ,  Candida albicans , and  Penicillium chrysogenum  at all concentrations. Compound  6b  showed prominent cytotoxic activity with IC 50  (µM) values of 0.8 ± 0.61, 1.0 ± 0.3, 1.2 ± 0.7, and 0.90 ± 0.71 against MCF-7, A-549, HeLa, and Panc-1 cancer cell lines, respectively. Compounds  6c  and  10c  showed significant antioxidant activity at all concentrations with ED 50  values (3.39 ± 0.3 and 4.27 ± 0.5 μM, respectively). Further, docking was performed at the 1SA5 active site to anticipate their conceivable binding mode by compound  6b .

polycyclic aromatic compounds

Synthesis, Biological Validation, and Docking Studies of Novel Purine Derivatives Containing Pyridopyrimidine, Pyrazolopyridine, and Pyranonapthyridine Rings †