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Research Article
Volume 3, Article ID: 2026.0014
Juan Carlos Santiago-Jiménez
jucasaji@gmail.com
Agustín Gordillo-Yllán
gordillosugus@gmail.com
Krisselby Ivonne Jiménez-Santiago
krisselby3@gmail.com
Francisco Caballero
pchorras@hotmail.com
Gabriel Ramírez-Damaso
gramirezd@ipn.mx
Fray De Landa Castillo-Alvarado
flcastillo@ipn.mx
1 ESFM-Instituto Politécnico Nacional, Unidad Profesional Adolfo López Mateos, Col. Lindavista, Alc. GAM C.P. 07738, Mexico City, Mexico
2 Academy of Experimental Sciences-INGIA SC, RENIECYT-1801688, Esfir 303, Residencial San Pedro C.P. 56189, Texcoco, State of Mexico.
3 ESIME-Instituto Politécnico Nacional, Unidad Profesional Adolfo López Mateos, Col. Lindavista, Alc. GAM C.P. 07738, Mexico City, Mexico
4 Electromechanical Academy-ITSS, Carretera Teapa-Tacotalpa, Km 4.5, Francisco Javier Mina, Teapa Tabasco C.P. 86801, Tabasco, México
5 Chemical Engineering FES-Zaragoza UNAM, Batalla 5 de Mayo S/N, Ejército de Oriente, Iztapalapa, C.P. 09230, Mexico City, México
* Author to whom correspondence should be addressed
Received: 30 Oct 2025 Accepted: 16 Feb 2026 Available Online: 19 Feb 2026
This research focuses in the computational analysis of the electronic and molecular structure of curcumin, applying density functional theory (DFT) to obtain global reactivity descriptors (GDRs). Furthermore, the energy gap was determined by characterizing the HOMO-LUMO frontier molecular orbitals. The resulting electronic fingerprint indicates a highly reactive molecule with a remarkable capacity to donate electrons, giving it an electrophilic character. Curcumin is used in traditional Eastern medicine as an anti-inflammatory, antioxidant, and anticancer agent; it is a natural polyphenol derived from Curcuma longa. Recent research reports that it exhibits significant antitumor activity against non-small cell lung cancer in the A549 cell line model. Our GDRs correlated directly with other experimental studies conducted in vitro and in vivo, confirming curcumin´s ability to induced programmed cell death through multiple signaling pathways, notably oxidative stress-induced apoptosis and ferroptosis, as well as the activation of autophagy. Our research also correlates the observed synergistic effects between curcumin and conventional chemotherapeutic agents. Finally, the results provide a theoretical basis for understanding the correlation between GDRs and the biological mechanism of action of curcumin at the quantum level, corroborating its potential as a complementary therapeutic agent in the treatment of lung cancer.
Disclaimer: This is not the final version of the article. Changes may occur when the manuscript is published in its final format.