Combinatory in silico investigation for potential inhibitors from Curcuma sahuynhensis Škorničk. & N.S. Lý volatile phytoconstituents against influenza A hemagglutinin, SARS-CoV-2 main protease, and Omicron-variant spike protein
Abstract Curcuma sahuynhensis Škorničk. & N.S. Lý has been discovered recently whose antiviral potential is unknown, thus deserved for discovery-phase screening. A combination of experimental characterization, quantum calculation, molecular docking simulation, physicochemical analysis, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) was designed for the theoretical argument on the potentiality of oil-based components (1−27) against H5 hemagglutinin in influenza A virus (PDB-5E32), wild-variant SARS-CoV-2 main protease (PDB-6LU7), and SARS-CoV-2 Omicron spike protein (PDB-7T9J). Theoretical arguments based on various computational platforms specify the most promising bio-inhibitors, i.e. 23 (bio-compatibility: ground energy −966.73 a.u., dipole moment 3.708 Debye; bio-inhibitability: \bar{{\rm{DS}}} −12.5 kcal $ mol^{−1} $; drug-likeness: mass 304.7 amu, log P 1.31; polar-interactability: polarizability 32.8 $ Å^{3} $) and 26 (bio-compatibility: ground energy −1393.66109 a.u., dipole moment 5.087 Debye; bio-inhibitability: \bar{{\rm{DS}}} −11.9 kcal $ mol^{−1} $; drug-likeness: mass 437.5 amu, log P 4.28; polar-interactability: polarizability 45.7 $ Å^{3} $). The pkCSM-ADMET model confirms their favorable pharmacokinetics and pharmacology. The total essence is unsuitable for use as an antiviral source in its pure form since the most bioactive candidates are accountable for the small content. Particularly, 23 (7β-hydroxydehydroepiandrosterone) and 26 (ethyl cholate) are recommended for further experimental efforts of isolation and bioassaying trials..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:21 |
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| Enthalten in: |
Open chemistry - 21(2023), 1 vom: 30. Sept. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Quy, Phan Tu [VerfasserIn] |
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| Links: |
Volltext [kostenfrei] |
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| BKL: |
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| Anmerkungen: |
© 2023 the author(s), published by De Gruyter |
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| doi: |
10.1515/chem-2023-0109 |
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| funding: |
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| 520 | |a Abstract Curcuma sahuynhensis Škorničk. & N.S. Lý has been discovered recently whose antiviral potential is unknown, thus deserved for discovery-phase screening. A combination of experimental characterization, quantum calculation, molecular docking simulation, physicochemical analysis, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) was designed for the theoretical argument on the potentiality of oil-based components (1−27) against H5 hemagglutinin in influenza A virus (PDB-5E32), wild-variant SARS-CoV-2 main protease (PDB-6LU7), and SARS-CoV-2 Omicron spike protein (PDB-7T9J). Theoretical arguments based on various computational platforms specify the most promising bio-inhibitors, i.e. 23 (bio-compatibility: ground energy −966.73 a.u., dipole moment 3.708 Debye; bio-inhibitability: \bar{{\rm{DS}}} −12.5 kcal $ mol^{−1} $; drug-likeness: mass 304.7 amu, log P 1.31; polar-interactability: polarizability 32.8 $ Å^{3} $) and 26 (bio-compatibility: ground energy −1393.66109 a.u., dipole moment 5.087 Debye; bio-inhibitability: \bar{{\rm{DS}}} −11.9 kcal $ mol^{−1} $; drug-likeness: mass 437.5 amu, log P 4.28; polar-interactability: polarizability 45.7 $ Å^{3} $). The pkCSM-ADMET model confirms their favorable pharmacokinetics and pharmacology. The total essence is unsuitable for use as an antiviral source in its pure form since the most bioactive candidates are accountable for the small content. Particularly, 23 (7β-hydroxydehydroepiandrosterone) and 26 (ethyl cholate) are recommended for further experimental efforts of isolation and bioassaying trials. | ||
| 700 | 1 | |a Bui, Thanh Q. |0 (orcid)0000-0003-4076-4323 |4 aut | |
| 700 | 1 | |a Thai, Nguyen Minh |0 (orcid)0000-0002-8967-1753 |4 aut | |
| 700 | 1 | |a Du, Ly Nguyen Hai |0 (orcid)0000-0001-5785-4435 |4 aut | |
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