Modeling the DFT structural and reactivity studies of a pyrimidine-6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity

Smitha M., Mary Y. S., Mary Y. S., SERDAROĞLU G., Chowdhury P., Rana M., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1237, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1237
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molstruc.2021.130397
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: DFT, MD simulations, Wavefunction analyses, Pyrimidine, Thiazole, VIBRATIONAL SPECTRAL-ANALYSIS, MOLECULAR-DYNAMICS, FT-IR, EFFICIENT OPTIMIZATION, ELECTRON LOCALIZATION, BIOLOGICAL-ACTIVITY, CRYSTAL-STRUCTURES, AB-INITIO, HOMO-LUMO, DOCKING
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Spectroscopic, electronic and chemical properties and molecular docking simulations of ethyl2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the lowest energy conformer, conformational analysis was achieved. Electronic, chemical, and drug-likeness properties are analyzed. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted from wavefunction analysis. To understand the interaction between receptor and inhibitor EMTP ligand drug, we have performed molecular docking and molecular dynamics (MD) simulations. Docking binding affinities and the formation of a good number of hydrogen bonds suggest that EMTP appears to be a promising drug for the selected inhibitors. ? 2021 Elsevier B.V. All rights reserved.