JOURNAL OF MOLECULAR STRUCTURE, vol.1235, 2021 (SCI-Expanded)
A new heterocyclic system namely 2-methyl-3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one hydrate (C15H12N6O center dot H2O), was investigated in three main steps: synthesis, characterization and DFT calculations. The structure was determined by single-crystal X-ray diffraction (SCXRD) at 120 K. The FT-IR spectrum in solid state are reported for the 4000-400 cm(-1) region. Quantum mechanical modeling studies on the molecular structure and vibrational spectrum of the title compound have been carried out by the DFT/B3LYP method using a 6-311 ++ G (d, p) basis set. The relationship between X-ray and DFT geometry has a good linear correlation since the value is close to + 1 (R-2 similar to 0.99).The FT-IR spectrum is also compatible with DFT-IR spectrum. Analysis of the molecular docking showed that the compound is cogent alpha-glucosidase inhibitor. (C) 2021 Elsevier B.V. All rights reserved.