In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization
Authors
Suručić, Relja
Radović-Selgrad, Jelena

Kundaković-Vasović, Tatjana

Lazović, Vesna
Travar, Maja
Suručić, Ljiljana
Škrbić, Ranko
Article (Published version)
Metadata
Show full item recordAbstract
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
interf...ering 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.
Keywords:
Alchemilla viridiflora Rothm. / polyphenols / SARS-CoV-2 / COVID-19 / spike glycoprotein / neuropilin-1 / in vitro / in silicoSource:
Molecules, 2022, 27, 16Publisher:
- MDPI
Funding / projects:
DOI: 10.3390/molecules27165174
ISSN: 1420-3049
WoS: 000845339300001
Scopus: 2-s2.0-85136685773
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Institution/Community
PharmacyTY - JOUR AU - Suručić, Relja AU - Radović-Selgrad, Jelena AU - Kundaković-Vasović, Tatjana AU - Lazović, Vesna AU - Travar, Maja AU - Suručić, Ljiljana AU - Škrbić, Ranko PY - 2022 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4261 AB - 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. PB - MDPI T2 - Molecules T1 - In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization VL - 27 IS - 16 DO - 10.3390/molecules27165174 ER -
@article{ author = "Suručić, Relja and Radović-Selgrad, Jelena and Kundaković-Vasović, Tatjana and Lazović, Vesna and Travar, Maja and Suručić, Ljiljana and Škrbić, Ranko", year = "2022", 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.", publisher = "MDPI", journal = "Molecules", title = "In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization", volume = "27", number = "16", doi = "10.3390/molecules27165174" }
Suručić, R., Radović-Selgrad, J., Kundaković-Vasović, T., Lazović, V., Travar, M., Suručić, L.,& Škrbić, R.. (2022). In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization. in Molecules MDPI., 27(16). https://doi.org/10.3390/molecules27165174
Suručić R, Radović-Selgrad J, Kundaković-Vasović T, Lazović V, Travar M, Suručić L, Škrbić R. In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization. in Molecules. 2022;27(16). doi:10.3390/molecules27165174 .
Suručić, Relja, Radović-Selgrad, Jelena, Kundaković-Vasović, Tatjana, Lazović, Vesna, Travar, Maja, Suručić, Ljiljana, Škrbić, Ranko, "In Silico and In Vitro Studies of Alchemilla viridiflora Rothm-Polyphenols' Potential for Inhibition of SARS-CoV-2 Internalization" in Molecules, 27, no. 16 (2022), https://doi.org/10.3390/molecules27165174 . .