ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Y. Sheena Mary, Y. Shyma Mary, Ozlem Temiz-Arpaci, Rohitash Yadav, and Ismail Celik

Thushara, Kollam, India

E-mail: marysheena2018@rediffmail.com

Received: 30 January 2021  Accepted: 15 April 2021

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.

Keywords: DFT; MD simulations; SERS; Benzoxazole; Docking

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01659-y

Chemical Papers 75 (8) 4269–4284 (2021)