Predictive analysis and prediction of the main molecular targets for the N-acetyl-6-aminohexanoate derivative

Introduction: N-acetyl-6-aminohexanoate (acexamic acid) and its derivatives are actively studied as promising compounds for the creation of new drugs, but their pharmacokinetic parameters and detailed mechanisms underlying a wide range of biochemical activities are still unclear. Materials and Methods: PASS Online, Molinspiration Property Calculation Service and OSIRIS Property Explorer were used for predictive analysis. To determine the molecular biomarkers of the N-acetyl-6-aminohexanoate derivative – 2-ethyl-6-methyl-3-hydroxypyridinium N-acetylhexanoic acid, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) parameters were predicted. Molecular docking was performed using GalaxyWEB Sagittarius service followed by evaluation of the results using RCSB Protein Data Bank and UniProt Consortium databases. Results: The study of the pharmacokinetic properties of 2-ethyl-6-methyl-3-hydroxypyridine N-acetyl-6-aminohexanoate revealed its potential suitability as a promising drug with high bioavailability. The highest degree of affinity is predicted with the eNOS center – binding energy from -7.2 to -8.3 kcal/mol; the VEGF center – binding energies from -6.1 to -7.7 kcal /mol, and the RANKL centre – binding energies from - 6.0 - 6,9 kcal mol. Conclusion: The results of predictor analysis and molecular docking suggest that the N-acetyl-6-aminohexanoate-2-ethyl-6-methyl-3-hydroxypyridinium derivative is a safe and promising compound. Potential biotargets include eNOS, VEGF, and RANKL.