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


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İPEK C., GÜMÜŞ H., Simsek M., Tosun M.

ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, vol.48, no.1, pp.1031-1040, 2023 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 48 Issue: 1
  • Publication Date: 2023
  • Doi Number: 10.1007/s13369-022-07293-4
  • Journal Name: ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, zbMATH
  • Page Numbers: pp.1031-1040
  • Keywords: Covid-19, Molecular docking, DFT, UV-vis spectra, Conformational analysis
  • Istanbul Technical University Affiliated: Yes

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.