dc.contributor.author | İstifli, Erman Salih | |
dc.contributor.author | Şıhoğlu Tepe, Arzuhan | |
dc.contributor.author | Sarıkürkçü, Cengiz | |
dc.contributor.author | Tepe, Bektaş | |
dc.date.accessioned | 2022-06-15T06:40:19Z | |
dc.date.available | 2022-06-15T06:40:19Z | |
dc.date.issued | 2021 | en_US |
dc.identifier.citation | Istifli, E. S., TEPE, A. Ş., SARIKÜRKCÜ, C., & Bektas, T. E. P. E. (2021). Molecular interactions of some phenolics with 2019-nCoV and related pathway elements. International Journal of Secondary Metabolite, 8(3), 246-271. | en_US |
dc.identifier.issn | 2148-6905 | |
dc.identifier.uri | https://doi.org/10.21448/ijsm.958597 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12933/1167 | |
dc.description.abstract | As of June 2021, the novel coronavirus disease (SARS-CoV-2) resulted in 180 million cases worldwide and resulted in the death of approximately 4 million people. However, an effective pharmaceutical with low side effects that can be used in the treatment of SARS-CoV-2 infection has not been developed yet. The aim of this computational study was to analyze the interactions of twenty-two hydroxycinnamic acid and hydroxybenzoic acid derivatives with the SARS-CoV-2 receptor binding domain (RBD) and host organism's proteases, transmembrane serine protease 2 (TMPRSS2), and cathepsin B and L (CatB/L). According to the RBCI analysis, the ligands with the highest affinity against 4 enzymes in the molecular docking study were determined as 1-caffeoyl-β-D-glucose, rosmarinic acid, 3-p-coumaroylquinic acid and chlorogenic acid. It has also been observed that these compounds interacted more strongly with spike RBD, CatB and CatL enzymes. Although the top-ranked ligand, 1-caffeoyl-β-D-glucose, violated the drug-likeness criteria at 1 point (NH or OH>5) and ADMET in terms of AMES toxicity, the second top-ranked ligand rosmarinic acid neither violated drug-likeness nor exhibited incompatibility in terms of ADMET. In conclusion, with its anti-inflammatory properties, rosmarinic acid can be considered and further investigated as a plant-based pharmaceutical that can offer a treatment option in SARS-CoV-2 infection. However, our findings should be supported by additional in vitro and in vivo studies. © 2008 Universidade Federal do Rio Grande do Sul. All rights reserved. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Pamukkale University | en_US |
dc.relation.isversionof | 10.21448/ijsm.958597 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Cathepsins | en_US |
dc.subject | Molecular docking | en_US |
dc.subject | Rosmarinic acid | en_US |
dc.subject | SARS-CoV-2 | en_US |
dc.subject | Spike glycoprotein | en_US |
dc.subject | TMPRSS2 | en_US |
dc.title | Molecular interactions of some phenolics with 2019-nCoV and related pathway elements | en_US |
dc.type | article | en_US |
dc.authorid | 0000-0001-5094-2520 | en_US |
dc.department | AFSÜ, Eczacılık Fakültesi, Temel Eczacılık Bilimleri Bölümü | en_US |
dc.contributor.institutionauthor | Sarıkürkçü, Cengiz | |
dc.identifier.volume | 8 | en_US |
dc.identifier.issue | 3 | en_US |
dc.identifier.startpage | 246 | en_US |
dc.identifier.endpage | 271 | en_US |
dc.relation.journal | International Journal of Secondary Metabolite | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |