Vibrational spectroscopic characterization and structural investigations of Cepharanthine, a natural alkaloid

•A detailed molecular spectroscopic study on Cepharanthine was reported.•Optimized geometrical parameters, vibrational frequencies, chemical shifts and electronic absorption wavelengths were calculated by DFT-BLYP/6-311++G(d,p).•Vibrational assignments were performed base on PED calculations.•Molecular docking simulations have been performed.