Molecular docking analysis of 2,4,6-Octatrienoic acid with apoptotic protein targets: Insights into potential biological interactions

Abstract

The discovery of novel compounds targeting apoptotic pathways presents significant potential for therapeutic advancements in cancer and other diseases marked by impaired apoptotic regulation. Dysregulation of apoptosis is a hallmark of various diseases, including cancer, neurodegenerative disorders, and autoimmune conditions. Therefore, identifying small molecules capable of modulating apoptotic pathways has gained considerable attention in drug discovery. In this study, the binding affinity and interaction dynamics of 2,4,6-Octatrienoic acid were evaluated through molecular docking with key apoptotic regulators, including pro-apoptotic, anti-apoptotic, and regulatory proteins. Docking simulations demonstrated strong binding affinities of 2,4,6-Octatrienoic acid to Caspase-7, BAX, Bcl-2-like protein 1, Bcl-2-like protein 2, Mcl-1, XIAP, and Apoptosis-inducing factor 1, with respective docking scores of -4.242, -3.427, -3.676, -2.917, -4.625, -3.007, and -3.593. These findings suggest its potential role in modulating apoptotic pathways. Interaction analyses revealed the presence of hydrogen bonding, hydrophobic interactions, and van der Waals forces, stabilizing these proteins in either their active or inhibited states. This suggests that 2,4,6-Octatrienoic acid may influence apoptosis by inducing programmed cell death in cancer cells or preventing excessive apoptosis in degenerative conditions. Overall, this study highlights 2,4,6-Octatrienoic acid as a promising candidate for apoptosis-targeted drug development. Future research should focus on detailed molecular dynamics simulations, structural modifications and preclinical evaluations to determine its efficacy in disease models. Further in vitro and in vivo studies are essential to validate these results and to explore the compound's therapeutic efficacy in greater depth.