Spectroscopic investigations, molecular interactions, and molecular docking studies on the potential inhibitor “thiophene-2-carboxylicacid”

• Vibrational FT-IR spectrum has been recorded and compared with simulated spectra.
• Charge transfer characteristics are analyzed by natural atomic orbital occupancies.
• Existence of dimer through carboxylic acid is discussed by NBO analysis.
• UV–Vis spectra of TCA in different solvents were simulated theoretically.
• The inhibition activities of TCA against 1CX2 and 1PTH have been discussed.

Thiophene derivatives have been focused in the past decades due to their remarkable biological and pharmacological activities. In connection with that the conformational stability, spectroscopic characterization, molecular (inter- and intra-) interactions, and molecular docking studies on thiophene-2-carboxylicacid have been performed in this work by experimental FT-IR and theoretical quantum chemical computations. Experimentally recorded FT-IR spectrum in the region 4000–400 cm−1 has been compared with the scaled theoretical spectrum and the spectral peaks have been assigned on the basis of potential energy distribution results obtained from MOLVIB program package. The conformational stability of monomer and dimer conformers has been examined. The presence of inter- and intramolecular interactions in the monomer and dimer conformers have been explained by natural bond orbital analysis. The UV–Vis spectra of the sample in different solvents have been simulated and solvent effects were predicted by polarisable continuum model with TD-DFT/B3LYP/6-31+G(d,p) method. To test the biological activity of the sample, molecular docking (ligand–protein) simulations have been performed using SWISSDOCK web server. The full fitness (FF) score and binding affinity values revealed that thiophene-2-carboxylicacid can act as potential inhibitor against inflammation.

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