Abstract

STUDY OF CHEMICAL-QUANTUM INTERACTIONS OF STRUCTURAL AMINO ACIDS OF HER-2 AND QUERCETIN

*Manuel González-Pérez, Michelle Isasmendi-Cortés, José Sergio Buendía-Córdova, Aaron Caamal-Mota, Horacio Castro-Jara, Edgar Alfonzo Zúñiga-Márquez and Víctor Hugo de Román-Mello

.

Abstract

Quercetin (QT) is an anticancer agent used in cancer models due to its antioxidant and antitumor properties. The objective of this study was to investigate the chemical-quantum interactions of QT vs. the structural amino acids (AAs) of HER-2. It used the Hamiltonian combinatorial possibilities to perform all the valence electron's hops between each substance. It used (HC) Semi-Empirical Parameterized Model number 3 (SE-PM3) to draw the corresponding molecules. Then it selected SEPM3. The specific parameters selected for each of the simulations were as follows: SET UP. Semi-empirical Method: PM3. Semi-Empirical Options: Charge and Spin. Total Charge 0. Spin Multiplicity 1. SCF Control. Converge limit 0.01. Interaction limit 1000. Accelerate converge Yes. Spin Pairing Lowest. Overlap Weighting Factors Sigma-Sigma 1, Pi-Pi 1. Polarizabilities do not calculate. As a general result, it is observed that both the AAs in the highest quantity (Leu) and the AAs in the smallest quantity (Trp) are the same in the two characterization tables of the HER2. Another important observation is that QT oxidizes all the AAs in HER2. On the other hand, it is observed that QT attacks arginine with greater probability and strength, although the ETC value of histidine is very close to the value of arginine. As a general conclusion. QT can oxidize all AAs of HER2.

Keywords: Chemical quantum, Amino acids, HER2, Quercetin, Hyperchem.