Antiviral Potential of Antillogorgia americana and elisabethae Natural Products against nsp16–nsp10 Complex, nsp13, and nsp14 Proteins of SARS-CoV-2: An In Silico Investigation
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Antiviral Potential of Antillogorgia americana and elisabethae Natural Products against nsp16–nsp10 Complex, nsp13, and nsp14 Proteins of SARS-CoV-2: An In Silico Investigation
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| Автор |
Pokharkar, O.
Lakshmanan, H. Zyryanov, G. V. Tsurkan, M. V. |
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| Тематика |
AMERICANA
ANTILLOGORGIA ANTIVIRAL COVID-19 ELISABETHAE GORGONIAN NSP13 NSP14 NSP16–NSP10 SARS-COV-2 SOFT CORAL AMERICANOLIDE D AMERICANOLIDE E AMERICANOLIDE F AMERISTERENOL A AMERISTEROL A AMPHILECTOSIN A AMPHILECTOSIN B AMPHIPHENALONE ANTIVIRUS AGENT ARISTOLONE CALARENE CUMBIASIN B CUMBIASIN C ELISABATIN A ELISABETHIN E ELISABETHOL ELISAPTEROSIN A FURANOTRIENE GORGOSTEROL HOMOPSEUDOPTEROXAZOLE HYPERIN METHOXYAMERICANOLIDE G METHOXYAMERICANOLIDE H METHOXYAMERICANOLIDE I NATURAL PRODUCT NONSTRUCTURAL PROTEIN 10 NONSTRUCTURAL PROTEIN 13 NONSTRUCTURAL PROTEIN 16 PSEUDOPTEROSIN A SANDRESOLIDE A SANDRESOLIDE B SANDRESOLIDE C UNCLASSIFIED DRUG VIRAL NONSTRUCTURAL PROTEIN ANTHOZOA ANTILLOGORGIA AMERICANA ANTILLOGORGIA ELISABETHAE ANTIVIRAL ACTIVITY ARTICLE BINDING AFFINITY CARCINOGENICITY COMPUTER MODEL CORROSION CRYSTAL STRUCTURE CYTOTOXICITY IMMUNOTOXICITY LIVER TOXICITY MOLECULAR DOCKING MOLECULAR DYNAMICS MUTAGENICITY PHARMACOKINETICS SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS 2 SIMULATION SKIN SENSITIZATION TOXICITY TESTING WATER SOLUBILITY X RAY DIFFRACTION |
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| Описание |
Biomolecules of marine origin have many applications in the field of biotechnology and medicine, but still hold great potential as bioactive substances against different diseases. The purification or total synthesis of marine metabolites is expensive, and requires a reliable selection method to reveal their pharmaceutical potential prior to clinical validation. This study aimed to explore the hidden potential of natural products from the gorgonian genus Antillogorgia as anti-SARS-CoV-2 agents, via binding affinity assessments and molecular dynamics (MDs) simulations. The three-dimensional protein structures of the nsp16–nsp10 complex, nsp13, and nsp14 were acquired from the RCSB PDB database. All 165 natural products (NPs) were discovered using the PubChem, ChemSpider, and CMNPD databases. The freeware Autodock Vina was used to conduct the molecular docking procedure, once the proteins and ligands were prepared using BIOVIA discovery studio and Avogadro software v1.95. Before running MDs simulations using the CABS-flex 2.0 website, the binding affinity assessments and amino acid interactions were carefully examined. Just twelve NPs were selected, and five of those NPs interacted optimally with the catalytic amino acids of proteins. To conclude, pseudopterosin A (−8.0 kcal/mol), seco-pseudopterosin A (−7.2 kcal/mol), sandresolide B (−6.2 kcal/mol), elisabatin A (−7.0 kcal/mol), and elisapterosin A (−10.7 kcal/mol) appeared to be the most promising candidates against the nsp16–nsp10, nsp13, and nsp14 proteins. © 2023 by the authors.
Ministry of Education and Science of the Russian Federation, Minobrnauka: 075-15-2022-1118 This work was supported by the Ministry of Science and Higher Education of the Russian Federation, Agreement #075-15-2022-1118, dated 29 June 2022. |
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| Дата |
2024-04-05T16:32:58Z
2024-04-05T16:32:58Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Pokharkar, O, Lakshmanan, H, Zyryanov, GV & Tsurkan, MV 2023, 'Antiviral Potential of Antillogorgia americana and elisabethae Natural Products against nsp16–nsp10 Complex, nsp13, and nsp14 Proteins of SARS-CoV-2: An In Silico Investigation', Microbiology Research, Том. 14, № 3, стр. 993-1019. https://doi.org/10.3390/microbiolres14030068
Pokharkar, O., Lakshmanan, H., Zyryanov, G. V., & Tsurkan, M. V. (2023). Antiviral Potential of Antillogorgia americana and elisabethae Natural Products against nsp16–nsp10 Complex, nsp13, and nsp14 Proteins of SARS-CoV-2: An In Silico Investigation. Microbiology Research, 14(3), 993-1019. https://doi.org/10.3390/microbiolres14030068 2036-7473 Final All Open Access, Gold https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172162846&doi=10.3390%2fmicrobiolres14030068&partnerID=40&md5=3cc3fa341facf496cd18ad65c08b1556 https://www.mdpi.com/2036-7481/14/3/68/pdf?version=1690567793 http://elar.urfu.ru/handle/10995/130797 10.3390/microbiolres14030068 85172162846 001076376000001 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
Microbiology Research
Microbiology Research |
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