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 π-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.
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The calculations have been carried out using Gaussian09 and Gaussview version provided by Gaussian Inc., GROMACS.
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References
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Y.S.M.: Concepts, analysis tools or data, interpreted the data, wrote the paper; Y.S.M.: Analyzed and interpreted the data, wrote the paper; O.T.-A.: Designed experiments, Experimental studies, interpreted the data, wrote the paper; R.Y.: Software, Analyzed and interpreted the data, wrote the paper; I.C.: Software, Analyzed and interpreted the data, wrote the paper.
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Sheena Mary, Y., Shyma Mary, Y., Temiz-Arpaci, O. et al. DFT, docking, MD simulation, and vibrational spectra with SERS analysis of a benzoxazole derivative: an anti-cancerous drug. Chem. Pap. 75, 4269–4284 (2021). https://doi.org/10.1007/s11696-021-01659-y
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DOI: https://doi.org/10.1007/s11696-021-01659-y