title: Spectroscopic investigations, molecular interactions, and molecular docking studies on the potential inhibitor "thiophene-2-carboxylicacid".
abstract: 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.
authors: Department of Physics, K S R Institute for Engineering and Technology, Tiruchengode 637215, India.
authors: T
authors: T
authors: Karthick
authors: Centre for Research, Department of Physics, A.A. Govt. Arts College, Musiri, Tiruchirappalli 621211, India. Electronic address: brsbala@rediffmail.com.
authors: V
authors: V
authors: Balachandran
authors: PG & Research Department of Physics, S.T. Hindu College, Nagarcoil 629002, India.
authors: S
authors: S
authors: Perumal
mesh_terms: D002264:Carboxylic Acids; D019281:Dimerization; D006860:Hydrogen Bonding; D058116:Lewis Acids / Q000737:chemistry; D058115:Lewis Bases / Q000737:chemistry; D062105:Molecular Docking Simulation; D011789:Quantum Theory; D012997:Solvents; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D013876:Thiophenes / Q000737:chemistry*; D014732:Vibration
chemical_list: D002264:Carboxylic Acids; D058116:Lewis Acids; D058115:Lewis Bases; D012997:Solvents; D013876:Thiophenes; C550746:2-thiophene carboxylic acid
keywords: Binding affinity; FT-IR; Molecular docking; NBO analysis; PES scan; Thiophene-2-carboxylicacid