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Curcuma sahuynhensis  Škorničk. &amp; 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 Å 3 ) 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 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.

open chemistry

Combinatory  in silico  investigation for potential inhibitors from  Curcuma sahuynhensis  Škorničk. &amp; N.S. Lý volatile phytoconstituents against influenza A hemagglutinin, SARS-CoV-2 main protease, and Omicron-variant spike protein