| dc.contributor.author | Ataseven, Hilmi | |
| dc.contributor.author | Sayın, Koray | |
| dc.contributor.author | Tüzün, Burak | |
| dc.contributor.author | Gedikli, Mustafa Asım | |
| dc.date.accessioned | 2022-05-13T06:33:06Z | |
| dc.date.available | 2022-05-13T06:33:06Z | |
| dc.date.issued | 2021 | tr |
| dc.identifier.citation | Ataseven H1, Sayin K2, Tüzün B3, Gedikli MA4 Faculty of Medicine, Department of Gastroenterology, Sivas Cumhuriyet University, Sivas, Turkey. | tr |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/12949 | |
| dc.description.abstract | BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral
characterization is done at M062X/6-31+G(d,p) level in the water. Active sites of these compounds are
determined using molecular electrostatic potential (MEP) maps. Electrophilic and nucleophilic attack regions
are determined.
AIM: We aimed to determine whether Boron-Containing Compounds (BCCs) inhibitor used in the treatment of
COVID-19 are effective against SARS Cov-2 in silico.
RESULTS AND CONCLUSION: Since SARS-CoV-2 is a worldwide health problem, anti-viral properties of
studied boron-containing compounds were investigated by molecular docking calculations. In addition to
these calculations, MM/PSBA calculations were performed. It was found that boron compounds can be good
drug candidate against SARS-CoV-2 and the best compound is ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-
benzamidopropanamido)-4-guanidinobutyl)boronic acid (C26) (Tab. 2, Fig. 6, Ref. 29). | tr |
| dc.language.iso | eng | tr |
| dc.rights | info:eu-repo/semantics/restrictedAccess | tr |
| dc.subject | boronate ester | tr |
| dc.subject | dioxaborole | tr |
| dc.subject | in silico, SARS-CoV-2 | tr |
| dc.subject | MD calculations. | tr |
| dc.subject | . | tr |
| dc.title | Could boron compounds be effective against SARS-CoV-2? | tr |
| dc.type | article | tr |
| dc.contributor.department | Tıp Fakültesi | tr |
| dc.relation.publicationcategory | Rapor | tr |
