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

Abstract

Synthesized molecules have attracted much interest due their biological activity. Anti-apoptotic proteins such as BCL-2, BCL-w, MCL-1, AKT1 and BRAE 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 DET/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. (C) 2019 Elsevier B.V. All rights reserved.