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.
Description:
Bu yayın 06.11.1981 tarihli ve 17506 sayılı Resmî Gazete’de yayımlanan 2547 sayılı Yükseköğretim Kanunu’nun 4/c, 12/c, 42/c ve 42/d maddelerine dayalı 12/12/2019 tarih, 543 sayılı ve 05 numaralı Üniversite Senato Kararı ile hazırlanan Sakarya Üniversitesi Açık Bilim ve Açık Akademik Arşiv Yönergesi gereğince telif haklarına uygun olan nüsha açık akademik arşiv sistemine açık erişim olarak yüklenmiştir.
