A multi-spectroscopic, computational and molecular modeling studies on anti-apoptotic proteins with Boc-D-Lys-OH

Synthesized molecules have attracted much interest due their biological activity. Anti-apoptotic proteins such as BCL-2, BCL-w, MCL-1, AKT1 and BRAF have potential roles in apoptosis mechanism. Suppression of these anti-apoptotic proteins may lead to apoptosis of cancer cells. In this study; spectroscopic, electronic and biological properties of Boc-D-Lys-OH (BDLO) molecule have been examined using quantum chemical calculations. First of all, the molecule was optimized and geometric structure parameters and vibrational wavenumbers were calculated by DFT/B3LYP methods 6-311G++(d,p) basis set. The calculated wavenumbers were then compared with the experimental values of the FT-IR and FT-Raman spectra. Finally, the molecular docking was determined for anti apoptotic proteins with BDLO molecule. The results showed Boc-D-Lys-OH molecule had more binding affinity with AKT1 and concluded this molecule can be used as a potential inhibitor of anti apoptotic proteins and a novel chemotherapy molecule. The electronic properties such as frontier molecular orbital and molecular electrostatic potential (MEP) obtained from these methods at different solvent conditions and gas phase were also studied. [Display omitted] •Molecular structure and vibrational frequencies of Boc-D-Lys-OH were investigated by DFT method.•The FT-IR, FT-Raman spectra of Boc-D-Lys-OH were compared with calculated spectra.•In order to see the molecular docking effect in the Boc-D-Lys-OH molecule, the charge distribution was calculated from the Molecular Electrostatic Potential (MEP).