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Alarcón-López, Aldo; Hernández-Serda, Manuel; Aguirre-Vidal, Pablo; Cárdenas-Granados, Luis; Vázquez-Valadez, Víctor; Martínez‑Soriano, Pablo; Briseño-Lugo, Paola; Velázquez-Sánchez, Ana; Rul-Ramírez, Elizabeth; Jiménez-Jiménez, María Luisa; Becerril-Ricco, Jared; Adán-Ladrón de Guevara, Alhel; Tinajero-Rodríguez, José Manuel; Ortiz, Elizabeth; Ángeles, Enrique

Computational Insight and Anticancer Effect of Cinnamic Acid-Derivative Amide Compounds

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  • Media type: E-Article
  • Title: Computational Insight and Anticancer Effect of Cinnamic Acid-Derivative Amide Compounds
  • Contributor: Alarcón-López, Aldo; Hernández-Serda, Manuel; Aguirre-Vidal, Pablo; Cárdenas-Granados, Luis; Vázquez-Valadez, Víctor; Martínez‑Soriano, Pablo; Briseño-Lugo, Paola; Velázquez-Sánchez, Ana; Rul-Ramírez, Elizabeth; Jiménez-Jiménez, María Luisa; Becerril-Ricco, Jared; Adán-Ladrón de Guevara, Alhel; Tinajero-Rodríguez, José Manuel; Ortiz, Elizabeth; Ángeles, Enrique
  • Published: Sociedade Brasileira de Quimica (SBQ), 2024
  • Published in: Journal of the Brazilian Chemical Society (2024)
  • Language: Not determined
  • DOI: 10.21577/0103-5053.20230195
  • ISSN: 0103-5053
  • Keywords: General Chemistry
  • Origination:
  • Footnote:
  • Description: In this research, a meticulous screening process was conducted using four servers: Drug Target Explorer, Swiss Target Predictor, SEA Predictor, and Target Hunter. The primary objective was to identify a series of potential biological targets related to the regulation of cell growth and apoptosis in cancer cells using cinnamic acid derivatives. This study focused on five specific targets, matrix metallopeptidase 9 (MMP9), apoptosis inducing factor (AIF), aldo-keto reductase family 1 member C3 (AKR1C3), aldo-keto reductase family 1 member B10 (AKR1B10), mitogenactivated protein kinase 14 (MAPK14), all of which are well known to play a significant role in cancer cell dynamics. To explore both molecular recognition and molecular dynamics, a series of in silico investigations (docking and molecular dynamics) were carried out using a collection of 14 cinnamic acid derivatives, including cinnamic acid phenethyl ester (CAPE) as a notable reference molecule due to its widely recognized anticancer effects. Furthermore, preliminary in vitro data revealed a potentially promising cytotoxic effect of (E)-N-[(3,4-dichlorophenyl)methyl]- 3-(4-phenoxyphenyl)-2-propenamide (LQM755) on a human gastric adenocarcinoma cell-line (AGS cells), which are characterized by the overexpression of the MMP9 protein. Therefore, the chemical compound LQM755 provides an initial perspective in the field of cancer therapy.
  • Access State: Open Access