ArticleArabian journal for science and engineering2023
DFT and Molecular Docking Study of 1-(2´-Thiophen)-2-propen-1-one-3-(2,3,5-trichlorophenyl) (TTCP) Molecule as Antiviral to Covid-19 Main Protease.
Article in Arabian journal for science and engineering, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Exergy and DFT-Based Thermodynamic Analysis of a Rankine-VCR Marine Waste Heat Recovery System.Molecules (Basel, Switzerland) · 2026Article
- Integrated analysis of usnic acid as a potential inhibitor of dengue NS2B/NS3 protease: DFT, molecular docking, MEP, ADMET, and drug-likeness evaluation.Biotechnologia · 2026Article
- Article
- Antifungal Potential of Secondary Metabolites Derived fromMolecules (Basel, Switzerland) · 2024Article
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4 authors.
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Abstract
Thiophene-containing compounds have antiviral properties and may be among the drugs tested for the treatment of COVID-19 diseases. In order to better understand the molecular definition of the 1-(2´-Thiophen)-2-propen-1-one-3-(2,3,5-trichlorophenyl) molecule from thiophene-containing compounds, the physico-chemical (molecular structure analysis, spectroscopic properties, boundary orbital analysis) mechanisms underlying the protein-ligand interaction should be examined in detail. For this reason, geometric parameters, IR and UV-vis spectra, conformational analysis, electronic, NBO and NLO properties, molecular electrostatic potential map and Mulliken charge distributions of the TTCP molecule were investigated theoretically using DFT theory in the Gaussian program. Accordingly, molecular docking calculations with COVID-19 main protease (PDB 5R7Y) were performed to determine the pharmaceutical activities of the TTCP molecule against coronavirus diseases.
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