In silico modeling of acetylcholinesterase inhibition by caffeic acid derivatives
Synopsis
Alzheimer’s disease (AD) is characterized by progressive neurodegeneration that primarily affects older adults worldwide. Although no cure currently exists, present therapies target key enzymes involved in AD pathophysiology, such as acetylcholinesterase (AChE), whose inhibition enhances cholinergic neurotransmission. Available drugs act via this mechanism but exhibit important limitations in efficacy and adverse effects. Therefore, this study aims to evaluate, in silico, the inhibition between caffeic acid (CA) derivatives and the AChE enzyme. To conduct this research, AutoDock Vina was used for molecular docking between AChE (PDB: 4MOE) and CA derivatives obtained from the PubChem database. The results showed interactions with amino acid residues critical for AChE inhibition. In conclusion, these findings provide a theoretical basis for subsequent in vitro and in vivo studies aimed at the design of mixed AChE inhibitors derived from phenolic compounds.
Published
April 3, 2026
Categories
Copyright (c) 2026 Zulay Marina Niño Ruiz, Laura Inés Salazar Cotugno (Coordinador de obra); Patricia Yissel Dávalos Cerrón, Azucena Chanatasig, Felipe Cerrera, Andrea Carolina Palacios Rosado, Mateo Patricio Sánchez Sanaguano, Liliana Paulina Lalaleo Córdova, William Calero Cáceres, Santiago Casado, Joshua Pazmiño, Jaime Martí-Herrero, Rocio Cecibel Jiménez Paute, Kevin Campaña, Elena Coyago-Cruz, Andrea Hidalgo-Dávila, Lizbeth Alpusig-Guanoluisa, Belén Apolo, Felipe Rivera-Rueda, Yerovi Sánchez-Arias, Karen Marcella García, Rubianith Suárez, Harol Smith Daza, Geovanna Tafurt, Duverney de Jesús Chaverra, Edita Valle, Evelyn Oña, Mishel Calero, Jonathan Liria, Andrés Sebastian Calderón Velasco, Roque Rivas-Párraga, Inti Llumiquinga, Ana Bravo, Julio Rea, Máximo Moreira, Oscar Vivanco, Nicole Jara, Lilibeth Carrión, Stefanía Cevallos, Paulo Herrera, Esteban Patricio Romero Valladares, Ana Paula Rosero-Jácome, Eliza Jara-Negrete, Gabriel Picón Nava, Nelly Paredes, Wilfredo Ramiro Franco, Wilmer Shiguango, Willin Álvarez, Juan Ponce, Jessica Sánchez, Christian Israel Andrade Romero, Alexandra Vargas, David Sanchez, Negover Briñez, Byron García, Dennis Tomalá, Mery Ramirez, Jenny Rodríguez, Paúl Tufiño Mateus, Enrique Laaz, Willan Revelo, Cecilia Puertas, Juan Andrés Guadamud, Karina Olalla-Tacuri , Darwin Omar Yánez Avalos, Diana Callejas, Sara Álvarez, John Mauricio Castillo Torres, Edith Pamela Tapia Pruna, Daniela Endara, Carolina Castro, Silvia Alejandra Llerena Gordillo, Kevin Stwart Tulcanaza Ruiz, Noroska G.S. Mogollón, Melany Ochoa, María Cristina Peñuela, Jimmy Yumbo, Enith Yánez, Carolina Ñacato, Samira Lluno, Henry Conteron, Pedro Cadena, Corina Campos, Oswaldo Guzman, Micaela Campos, Cindy Vera, Dayana Vera, Christian Coral, Bruce Tumbaco, María Soledad Solorzano, Bryan Valencia, José Sebastián Araujo Soria, Sandra Torres, Enzo Loor, Oscar Ayala, Darwin Rosero, Amparo Condor, Luis Cáceres, Miguel Flores, Elena Ulcuango, Nicole Pilco, David Galarza, Mishell Cabrera, Julieth Chancay, Paola Soto, David Portillo, Diana Cisneros, José Aguirre-Déleg, Pablo Maita-Zambrano, Aimee Delgado-Cruz, Myrian Larco, María Soledad Salazar, María Susana Grijalva, Viviana Stefanía Cárdenas Loor, Mónica Dazzini Langdon, Sheila Tobar Vallejo, Vinicio Velásquez Zambrano, Juan Carlos Soria Aguas (Autor de capítulo)
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This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
How to Cite
In silico modeling of acetylcholinesterase inhibition by caffeic acid derivatives. (2026). In III International Congress of Biotechnology and Neotropical Ecosystems (p. e11). Editorial Unión Científica. https://doi.org/10.63804/CIBEN.25.bbfs.e10
