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

Autor: Quy Phan Tu, Bui Thanh Q., Thai Nguyen Minh, Du Ly Nguyen Hai, Triet Nguyen Thanh, Van Chen Tran, Phu Nguyen Vinh, Quang Duong Tuan, To Dao-Cuong, Nhung Nguyen Thi Ai
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: Open Chemistry, Vol 21, Iss 1, Pp 25-9 (2023)
Druh dokumentu: article
ISSN: 2391-5420
2023-0109
DOI: 10.1515/chem-2023-0109
Popis: 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: DS̅\bar{{\rm{DS}}} −12.5 kcal mol−1; drug-likeness: mass 304.7 amu, log P 1.31; polar-interactability: polarizability 32.8 Å3) and 26 (bio-compatibility: ground energy −1393.66109 a.u., dipole moment 5.087 Debye; bio-inhibitability: DS̅\bar{{\rm{DS}}} −11.9 kcal mol−1; drug-likeness: mass 437.5 amu, log P 4.28; polar-interactability: polarizability 45.7 Å3). 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.
Databáze: Directory of Open Access Journals
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