Exploring the Chemical Reactivity, Molecular Docking, Molecular Dynamic Simulation and ADMET Properties of a Tetrahydrothienopyridine Derivative Using Computational Methods

This study investigates the crystal structure, physicochemical properties, and pharmacokinetic profile of Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (EAMT) as a potential therapeutic agent. The structure was analyzed using Hirshfeld surface analysis in conjunction with quantum theory atoms molecules (QT-AIM). Non-covalent interactions were evaluated through reduced-density gradient reduction, revealing that EAMT is stabilized by hydrogen bonds between water molecules. molecular electrostatic nature examined MESP, while global local descriptors calculated to assess compound’s reactivity. Molecular docking Adenosine A1 receptor performed validated 50 ns dynamics simulation (MDS). Results suggest influences protein potentially stabilizing specific secondary elements. compactness showed slightly more compact conformation marginally increased solvent exposure presence ligand, indicated Rg SASA values. total binding free energy (ΔG total) determined be −114.56 kcal/mol. ADMET predictions demonstrated EAMT’s compliance Lipinski’s Pfizer’s rule five, indicating good oral availability. compound may exhibit low-potency endocrine activity. In conclusion, presents candidate, warranting further exploration its interactions, pharmacokinetics, safety concerns.