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In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization
dc.creator | Suručić, Relja | |
dc.creator | Radović-Selgrad, Jelena | |
dc.creator | Kundaković-Vasović, Tatjana | |
dc.creator | Lazović, Vesna | |
dc.creator | Travar, Maja | |
dc.creator | Suručić, Ljiljana | |
dc.creator | Škrbić, Ranko | |
dc.date.accessioned | 2022-09-08T08:03:10Z | |
dc.date.available | 2022-09-08T08:03:10Z | |
dc.date.issued | 2022 | |
dc.identifier.issn | 1420-3049 | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/4261 | |
dc.description.abstract | Since the outbreak of the COVID-19 pandemic, it has been obvious that virus infection poses a serious threat to human health on a global scale. Certain plants, particularly those rich in polyphe- nols, have been found to be effective antiviral agents. The effectiveness of Alchemilla viridiflora Rothm. (Rosaceae) methanol extract to prevent contact between virus spike (S)-glycoprotein and angiotensin- converting enzyme 2 (ACE2) and neuropilin-1 (NRP1) receptors was investigated. In vitro results revealed that the tested samples inhibited 50% of virus-receptor binding interactions in doses of 0.18 and 0.22 mg/mL for NRP1 and ACE2, respectively. Molecular docking studies revealed that the compounds from A. viridiflora ellagitannins class had a higher affinity for binding with S-glycoprotein whilst flavonoid compounds more significantly interacted with the NRP1 receptor. Quercetin 3-(6”-ferulylglucoside) and pentagalloylglucose were two compounds with the highest exhibited interfering potential for selected target receptors, with binding energies of −8.035 (S-glycoprotein) and −7.685 kcal/mol (NRP1), respectively. Furthermore, computational studies on other SARS-CoV-2 strains resulting from mutations in the original wild strain (V483A, N501Y-K417N-E484K, N501Y, N439K, L452R-T478K, K417N, G476S, F456L, E484K) revealed that virus internalization activity was maintained, but with different single compound contributions. | sr |
dc.language.iso | en | sr |
dc.publisher | MDPI | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200161/RS// | sr |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Molecules | sr |
dc.subject | Alchemilla viridiflora Rothm. | sr |
dc.subject | polyphenols | sr |
dc.subject | SARS-CoV-2 | sr |
dc.subject | COVID-19 | sr |
dc.subject | spike glycoprotein | sr |
dc.subject | neuropilin-1 | sr |
dc.subject | in vitro | sr |
dc.subject | in silico | sr |
dc.title | In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization | sr |
dc.type | article | sr |
dc.rights.license | BY | sr |
dc.citation.volume | 27 | |
dc.citation.issue | 16 | |
dc.citation.rank | M22 | |
dc.identifier.wos | 000845339300001 | |
dc.identifier.doi | 10.3390/molecules27165174 | |
dc.identifier.scopus | 2-s2.0-85136685773 | |
dc.identifier.fulltext | http://farfar.pharmacy.bg.ac.rs/bitstream/id/10349/In_Silico_and_pub_2022.pdf | |
dc.type.version | publishedVersion | sr |