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 O., Yadav R., ÇELİK İ.

CHEMICAL PAPERS, cilt.75, sa.8, ss.4269-4284, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 75 Sayı: 8
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1007/s11696-021-01659-y
  • Dergi Adı: CHEMICAL PAPERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core
  • Sayfa Sayıları: ss.4269-4284
  • Anahtar Kelimeler: 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
  • Erciyes Üniversitesi Adresli: Evet

Özet

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.