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, cilt.48, sa.1, ss.1031-1040, 2023 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 48 Sayı: 1
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1007/s13369-022-07293-4
  • Dergi Adı: ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, zbMATH
  • Sayfa Sayıları: ss.1031-1040
  • Anahtar Kelimeler: Covid-19, Molecular docking, DFT, UV-vis spectra, Conformational analysis
  • Kocaeli Üniversitesi Adresli: Evet

Özet

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.