In Silico and In Vitro Studies of Alchemilla viridiflora Rothm—Polyphenols’ Potential for Inhibition of SARS-CoV-2 Internalization
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 polyphenols, have been found to be effective antiviral agents. The effectiveness of Alchemilla viridiflora Rothm....
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| Published in | Molecules (Basel, Switzerland) Vol. 27; no. 16; p. 5174 |
|---|---|
| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Basel
MDPI AG
14.08.2022
MDPI |
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| Online Access | Get full text |
| ISSN | 1420-3049 1420-3049 |
| DOI | 10.3390/molecules27165174 |
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| 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 polyphenols, 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. |
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| AbstractList | 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 polyphenols, 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. 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 polyphenols, 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.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 polyphenols, 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. 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 polyphenols, 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. |
| Author | Kundaković-Vasović, Tatjana Škrbić, Ranko Travar, Maja Suručić, Relja Radović Selgrad, Jelena Lazović, Biljana Suručić, Ljiljana |
| AuthorAffiliation | 3 Internal Medicine Clinic, Division of Pulmonology, University Clinical Hospital Center Zemun, 11080 Belgrade, Serbia 4 Department of Microbiology, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina 1 Department of Pharmacognosy, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina 6 Department of Pharmacology, Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina 2 Department of Pharmacognosy, Faculty of Pharmacy, University of Belgrade, VojvodeStepe 450, 11221 Belgrade, Serbia 5 Department of Organic Chemistry, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina |
| AuthorAffiliation_xml | – name: 5 Department of Organic Chemistry, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina – name: 1 Department of Pharmacognosy, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina – name: 2 Department of Pharmacognosy, Faculty of Pharmacy, University of Belgrade, VojvodeStepe 450, 11221 Belgrade, Serbia – name: 4 Department of Microbiology, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina – name: 6 Department of Pharmacology, Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina – name: 3 Internal Medicine Clinic, Division of Pulmonology, University Clinical Hospital Center Zemun, 11080 Belgrade, Serbia |
| Author_xml | – sequence: 1 givenname: Relja surname: Suručić fullname: Suručić, Relja – sequence: 2 givenname: Jelena surname: Radović Selgrad fullname: Radović Selgrad, Jelena – sequence: 3 givenname: Tatjana orcidid: 0000-0001-5777-8612 surname: Kundaković-Vasović fullname: Kundaković-Vasović, Tatjana – sequence: 4 givenname: Biljana surname: Lazović fullname: Lazović, Biljana – sequence: 5 givenname: Maja surname: Travar fullname: Travar, Maja – sequence: 6 givenname: Ljiljana orcidid: 0000-0003-4332-8690 surname: Suručić fullname: Suručić, Ljiljana – sequence: 7 givenname: Ranko orcidid: 0000-0002-6643-1781 surname: Škrbić fullname: Škrbić, Ranko |
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| CitedBy_id | crossref_primary_10_3390_molecules28052294 crossref_primary_10_56782_pps_279 crossref_primary_10_1016_j_aquaculture_2023_739977 crossref_primary_10_3390_nu17020290 crossref_primary_10_1016_j_jep_2023_117439 crossref_primary_10_1016_j_fufo_2024_100303 crossref_primary_10_3389_fcimb_2024_1353971 |
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| SubjectTerms | Alchemilla viridiflora Rothm Antiviral drugs Coronaviruses COVID-19 Flavonoids Glycoproteins Herbal medicine Hydrogen bonds Infections neuropilin-1 Pandemics Phytochemicals Polyphenols Prevention SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 spike glycoprotein Viral infections Viruses |
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| Title | In Silico and In Vitro Studies of Alchemilla viridiflora Rothm—Polyphenols’ Potential for Inhibition of SARS-CoV-2 Internalization |
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