Quantum chemical and docking insights into cyclohexanecarboxylic acid, 2-pentadecyl ester: Interactions with Alzheimer's, estrogen receptor, and ebola virus proteins
J. Uma Maheswari · Next research. · 2025
Many biological activities depend on cyclohexanecarboxylic acid , an essential metabolic intermediary. Using quantum chemistry calculations and molecular docking simulations , this work examines the molecular interactions between cyclohexanecarboxylic acid derivatives and the proteins HEV , HER , and HAD . Understanding the protein-ligand complexes' affinities, binding mechanisms, and reactivity is made possible by the findings. Molecular dynamics simulations , which provide a thorough comprehension of the protein-ligand interactions, validate the results. The study shows that derivatives of Cyclohexanecarboxylic acid,2-pentadecyl ester have the potential to be used as therapeutic drugs that target the proteins HEV , HER , and HAD.In order to design and develop new therapeutic treatments, this research advances our understanding of molecular recognition and binding mechanisms.