Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate (DAMC) was synthesized, characterized, and investigated theoretically and by experimental spectroscopy. Surface analysis by Hirshfeld, and Spectrochemical analysis by NMR (H-1 NMR and C-13 NMR), FT-IR, and UV-Visible were performed. H-1 NMR and C-13 NMR shifts were estimated by the GIAO method and results were compared with experimental spectra. The energy difference between HOMO and LUMO revealed the chemical activity of the titled molecule such as Ionization Energy, Electron Affinity, Electronegativity. The molecular docking was carried out with 12 different protein receptors on a molecule to find the best ligand-protein interactions. Drug-likeness was also carried out.

Automated summary

A novel compound DAMC was synthesized, characterized, and studied through various spectroscopic and theoretical analyses, revealing its chemical activity and protein docking capabilities.