Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins
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| Автор |
Panova, E. V.
Voronina, J. K. Safin, D. A. |
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| Тематика |
ADMET
COPPER COVID-19 CRYSTAL STRUCTURE MOLECULAR DOCKING MOLECULAR DYNAMICS SARS-COV-2 SCHIFF BASE SYNTHESIS X-RAY 3 ETHOXYSALICYLALDEHYDE 3 METHOXYSALICYLALDEHYDE ALIPHATIC COMPOUND CHELATE COPPER CUPRIC ION CYCLOHEXYLAMINE GLYCOPROTEIN N CYCLOHEXYL 3 ETHOXYSALICYLIDENEIMINE N CYCLOHEXYL 3 METHOXYSALICYLIDENEIMINE SARS-COV-2 PROTEIN SCHIFF BASE UNCLASSIFIED DRUG ACCURACY ARTICLE BINDING AFFINITY BINDING SITE BLOOD BRAIN BARRIER CIRCULAR DICHROISM COMPUTER MODEL CONTROLLED STUDY CORONAVIRUS DISEASE 2019 CRYSTAL STRUCTURE CRYSTALLOGRAPHY DRUG ABSORPTION DRUG BINDING DRUG BIOAVAILABILITY DRUG DISTRIBUTION DRUG EXCRETION DRUG METABOLISM ELEMENTAL ANALYSIS FOURIER TRANSFORM INFRARED SPECTROSCOPY GASTROINTESTINAL ABSORPTION GEOMETRY HUMAN HYDROGEN BOND INFRARED SPECTROSCOPY INHIBITION CONSTANT LD50 LIGAND TO METAL CHARGE TRANSFER LIPOPHILICITY MOLECULAR DOCKING MOLECULAR DYNAMICS NONHUMAN PHYSICAL CHEMISTRY SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS 2 ULTRAVIOLET RADIATION ULTRAVIOLET SPECTROPHOTOMETRY X RAY X RAY CRYSTALLOGRAPHY X RAY DIFFRACTION X RAY POWDER DIFFRACTION |
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| Описание |
We report two complexes [Cu(LI)2] (1) and [Cu(LII)2] (2) (HLI = N-cyclohexyl-3-methoxysalicylideneimine, HLII = N-cyclohexyl-3-ethoxysalicylideneimine). The ligands in both complexes are trans-1,5-N,O-coordinated, yielding a square planar CuN2O2 coordination core. The molecule of 1 is planar with two cyclohexyl groups oriented to the opposite sites of the planar part of a molecule, while the molecule of 2 is significantly bent with two cyclohexyl groups oriented to the same convex site of a molecule. It was established that both complexes in MeOH absorb in the UV region due to intraligand transitions and LMCT. Furthermore, the UV-vis spectra of both complexes revealed two low intense shoulders in the visible region at about 460 and 520 nm, which were attributed to d–d transitions. Both complexes were predicted to belong to a fourth class of toxicity with the negative BBB property and positive gastrointestinal absorption property. According to the molecular docking analysis results, both complexes are active against all the applied SARS-CoV-2 proteins with the best binding affinity with Nsp 14 (N7-MTase), PLpro and Mpro. The obtained docking scores of complexes are either comparable to or even higher than those of the initial ligands. Complex 1 was found to be more efficient upon interaction with the applied proteins in comparison to complex 2. Ligand efficiency scores for the initial ligands, 1 and 2 were also revealed. © 2023 by the authors.
Ministry of Science and Higher Education of the Russian Federation This work was partially performed using resources of the Research Resource Center «Natural Resource Management and Physico-Chemical Research» (University of Tyumen). X-ray studies were conducted at the N.S. Kurnakov Institute of General and Inorganic Chemistry and were supported by the Ministry of Science and Higher Education of Russia as part of the state assignment of the Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences. |
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| Дата |
2024-04-05T16:16:15Z
2024-04-05T16:16:15Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Panova, EV, Voronina, JK & Safin, DA 2023, 'Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins', Pharmaceuticals, Том. 16, № 2, 286. https://doi.org/10.3390/ph16020286
Panova, E. V., Voronina, J. K., & Safin, D. A. (2023). Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins. Pharmaceuticals, 16(2), [286]. https://doi.org/10.3390/ph16020286 1424-8247 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85148936186&doi=10.3390%2fph16020286&partnerID=40&md5=c4e3419ff5f768ccb9b5971dd717e6e0 https://www.mdpi.com/1424-8247/16/2/286/pdf?version=1676355146 http://elar.urfu.ru/handle/10995/130229 10.3390/ph16020286 85148936186 000940551400001 |
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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 |
MDPI
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| Источник |
Pharmaceuticals
Pharmaceuticals |
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