Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights

Thiophene derivatives are recognised for their notable biological and pharmacological properties. This study examines the electronic structure and antibacterial properties of 2-[(Trimethylsilyl)ethynyl]thiophene (2TSET), emphasising the effects of solvent environments. We utilised spectroscopic techniques such as Fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis), and Raman spectroscopy (FT-Raman) to verify the molecular geometry of 2TSET. The vibrational behaviour was analysed using generalised quantum mechanical force field methods. The electronic properties, including frontier molecular orbitals (HOMO-LUMO), were analysed in gas and different solvent phases to assess intramolecular charge transfer. The electronic structure was examined through projected density of states (PDOS) and crystal orbital overlap population (COOP) analyses to evaluate orbital contributions and bonding interactions. Molecular electrostatic potential (MEP), electron localisation function (ELF), and localised orbital locator (LOL) maps were employed to identify chemically reactive sites across various phase conditions. The compound's drug-likeness was assessed through ADMET profiling and bioactivity scoring. Molecular docking studies demonstrated favourable binding interactions, with the highest binding energy underscoring the potential of 2TSET as an antibacterial agent. Among the tested compound (2TSET) exhibited the highest binding affinity toward 2J6M and 3ERT, with a docking score of -4.9 kcal/mol and - 4.6 kcal/mol, indicating strong potential for inhibitory activity.