E. B. Sas, S. Yalçın, F. Ercan
Jan 5, 2020
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Influential Citations
3
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Journal
Journal of Molecular Structure
Abstract
Abstract 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.