A Comparative Vibrational analysis, Electronic Properties, and molecular docking of Lantadene A and B (Potential anticancer agents) - A Computational DFT Study
DOI:
https://doi.org/10.29356/jmcs.v68i3.2060Keywords:
Lantadene A & B, Vibrational analysis, DFT, HOMO-LUMO & MESP, Molecular DockingAbstract
Abstract. We conducted a comprehensive analysis of Lantadene A and B using FTIR spectroscopy, beginning with geometry optimization. Subsequently, we calculated their fundamental vibrational frequencies and intensities using the B3LYP/6-311G (d, p) method. To provide a thorough vibrational assignment, we utilized potential energy distribution (PED). The results from our calculated spectra closely matched the experimental data, demonstrating the accuracy of our calculations. Furthermore, we assessed the electronic properties of Lantadene A and B. We computed the HOMO-LUMO gap and visualized the frontier orbital HOMO-LUMO surfaces, as well as Molecular Electrostatic Potential (MEP) surfaces. These analyses shed light on the reactive nature of these compounds, highlighting their potential applications. Moreover, our investigation explored the hyper-polarizability values, suggesting that Lantadene A and B hold promise for electro-optical applications due to their unique properties. Additionally, we conducted docking studies of Lantadene A and Lantadene B with BCL2L1 (BCL2 like 1) and IKBKB (inhibitor of nuclear factor kappa B kinase subunit beta) proteins, as provided by HGNC. These analyses revealed promising interactions, supporting the potential use of Lantadene A and B as agents with anti-cancer and anti-inflammatory properties. In summary, our research indicates that Lantadene A and B possess properties that make them strong candidates for use in the development of anticancer and anti-inflammatory agents, while also showing promise for electro-optical applications.
Resumen. Utilizando la espectroscopía de FTIR realizamos un análisis integral de lantadeno A y B, empezando con la optimización de sus geometrías. Después, calculamos las frecuencias e intensidades de vibración utilizando el método B3LYP/6-311G (d, p). Para realizar una asignación vibracional exhaustiva, utilizamos la distribución de energía potencial (PED). Los espectros calculados están en buen acuerdo con los experimentales, lo cual demuestra la precisión de nuestros cálculos. Además, evaluamos las propiedades electrónicas de lantadeno A y B. Calculamos la brecha (gap) HOMO-LUMO, visualizamos las isosuperficies de los orbitales frontera, y también las isosuperficies del potencial electrostático molecular (MEP). Estos análisis ayudan a esclarecer la reactividad de estas moléculas, destacando sus aplicaciones potenciales. Se exploraron los valores de las hiperpolizabilidades las cuales sugieren que el lantadeno A y B son compuestos prometedores para aplicaciones electroópticas. Adicionalmente, se realizaron estudios de acoplamiento molecular de lantadeno A y B con las proteínas BCL2L1 (BCL2 como 1) y IKBKB (inhibidor del factor kappa B de la subunidad beta quinasa), que se obtuvieron del HGNC. Estos análisis mostraron interacciones prometedoras, que apoyan el uso potencial de lantadeno A y B como agentes anticancerígenos y con propiedades antinflamatorias. En síntesis, nuestra investigación indica que las propiedades del lantadeno A y lantadeno B las hacen buenos candidatos para su uso en el desarrollo de agentes anticancerígenos y antinflamatorios, además de también mostrar potencial en aplicaciones electroópticas.
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