A research on structural vibrational, surface characterization of 2-methyl-3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one hydrate: SCXRD, FT-IR, MEP, Hirshfeld and molecular docking studies

Lahmidi S., Şen F., Sert Y., Ucun F., Essassi E. M., Magued J. T.

JOURNAL OF MOLECULAR STRUCTURE, vol.1235, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1235
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2021.130198
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: Triazolo[1,5-a]pyrimidine, Pyrido[1,2-a]pyrimidin-4-one, Condensed pyrimidine, DFTcalculations, X-ray structure, Hirshfeld surface
  • Yozgat Bozok University Affiliated: Yes

Abstract

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.