ArticleComputational biology and chemistry2020
Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid.
Article in Computational biology and chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Article
- New insights into the docking mechanism of vanillin on three mammalian olfactory receptors via a new statistical physics model.Scientific reports · 2025Article
- Understanding the adsorption mechanism of geosmin, linalool, and o-cresol on Machilis hrabei olfactory receptor MhOR5 via statistical physics modeling and molecular docking simulation.Journal of molecular modeling · 2025Article
- Article
- Structure and surface analyses of a newly synthesized acyl thiourea derivative along with itsRSC advances · 2022Article
- Article
- Thiophene-Based Compounds with Potential Anti-Inflammatory Activity.Pharmaceuticals (Basel, Switzerland) · 2021Review
- 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies.Journal of molecular structure · 2021Article
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2 authors.
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Abstract
In this paper, theoretical study on molecular geometry, vibrational, pharmaceutical and electronic properties of the monomeric and dimeric structures of 1-benzothiophene-2-carboxylic acid (2BT) were carried out using B3LYP hybrid functional with 6-311++G(d,p) as basis set. The structural study show that the stability of 2BT crystalline structure arising from O-H…O, C-H…O as well as S-H…O hydrogen bonding interactions. Vibrational analysis, for monomer and dimer species, show a good compatibility between experimental and theoretical frequencies. Then, the 1H and 13C NMR chemical shifts were calculated using Gauge Independent Atomic Orbital (GIAO) technical. In addition, the UV-Vis spectrum was simulated in gas phase and in water throughout TD-DFT calculation. The electronic transitions were identified based on HOM-LUMO energies. However, donor-acceptor interactions and charge delocalization has been studied via natural bond orbital (NBO). The nucleophilic and electrophilic site localization is identified by molecular electrostatic potential. Hirshfeld surface analysis has been discussed based on color code demonstrating the various non covalent interactions. Besides, molecular docking analysis was reported to evince the pharmaceutical properties of the studied molecule.
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