TY - JOUR
T1 - Quantum–mechanical characterization of the doxorubicin molecule to improve its anticancer functions
AU - Lopez-Chavez, Ernesto
AU - Garcia-Quiroz, Alberto
AU - Santiago-Jiménez, Juan Carlos
AU - Díaz-Góngora, José A.I.
AU - Díaz-López, Rebeca
AU - de Landa Castillo-Alvarado, Fray
N1 - Publisher Copyright:
© 2021, The Author(s), under exclusive licence to The Materials Research Society.
PY - 2021/12
Y1 - 2021/12
N2 - We are presenting results based on the density-functional theory, DFT, in order to obtain stable structures of the doxorubicin molecule that may lead for healthier ways to inhibit cancer cells for humans. We obtained several electrochemical properties; such as electronic affinity, chemical potential, chemical hardness, electrophilicity index, and ionization potential. The maximum reactivity zone of a molecule is obtained founding its HOMO–LUMO boundary molecular orbitals and reactive sites were determined by Fukui indices. The distribution of electric charges and Mulliken population were obtained to determine areas and sites with excess or deficit of electrons. The Raman spectrum was theoretically obtained. The information presented would be very useful for possible new anticancer drugs. Graphical abstract: [Figure not available: see fulltext.].
AB - We are presenting results based on the density-functional theory, DFT, in order to obtain stable structures of the doxorubicin molecule that may lead for healthier ways to inhibit cancer cells for humans. We obtained several electrochemical properties; such as electronic affinity, chemical potential, chemical hardness, electrophilicity index, and ionization potential. The maximum reactivity zone of a molecule is obtained founding its HOMO–LUMO boundary molecular orbitals and reactive sites were determined by Fukui indices. The distribution of electric charges and Mulliken population were obtained to determine areas and sites with excess or deficit of electrons. The Raman spectrum was theoretically obtained. The information presented would be very useful for possible new anticancer drugs. Graphical abstract: [Figure not available: see fulltext.].
UR - http://www.scopus.com/inward/record.url?scp=85121394365&partnerID=8YFLogxK
U2 - 10.1557/s43580-021-00182-2
DO - 10.1557/s43580-021-00182-2
M3 - Artículo
AN - SCOPUS:85121394365
SN - 2059-8521
VL - 6
SP - 897
EP - 902
JO - MRS Advances
JF - MRS Advances
IS - 39-40
ER -