DFT, docking, MD simulation, and vibrational spectra with SERS analysis of a benzoxazole derivative: an anti-cancerous drug

Sheena Mary Y., Shyma Mary Y., Temiz-Arpaci Ö., Yadav R., ÇELİK İ.

CHEMICAL PAPERS, vol.75, no.8, pp.4269-4284, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 75 Issue: 8
  • Publication Date: 2021
  • Doi Number: 10.1007/s11696-021-01659-y
  • Journal Name: CHEMICAL PAPERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core
  • Page Numbers: pp.4269-4284
  • Keywords: DFT, MD simulations, SERS, Benzoxazole, Docking, ENHANCED RAMAN-SCATTERING, AB-INITIO CALCULATIONS, FT-IR, MOLECULAR DOCKING, ANTIMICROBIAL ACTIVITY, BIOLOGICAL EVALUATION, ANTICANCER ACTIVITY, DESIGN, SURFACE, BENZOTHIAZOLE
  • Ankara University Affiliated: Yes

Abstract

Spectroscopic, DFT, and SERS studies of antimicrobial bioactive 2-(p-bromophenyl)-5-(2-(4-(p-chlorophenyl)piperazine-1-yl)acetamido)benzoxazole (BCAB) have been reported. Very large changes are seen wavenumbers in Raman and SERS. Variations in modes may be due to surface pi-electron interactions and means, the BACB is inclined with respect to the metal surface. Theoretical molecular geometry optimization parameters, wavenumbers, frontier molecular orbitals, and molecular electrostatic potential surface have been calculated using density functional theory. The docked ligand forms a stable complex with SOCS-2 and can be BCAB may be an anti-cancerous drug. According to RMSD, RMSF, and Rg analysis, BACB and SOCS-2 protein form a stable and stable interaction.