Effect of secondary interactions, steric hindrance and electric charge on the interaction of VIVO species with proteins
| العنوان: | Effect of secondary interactions, steric hindrance and electric charge on the interaction of VIVO species with proteins |
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| المؤلفون: | Valeria Ugone, Eugenio Garribba, Daniele Sanna, Mercè Alemany-Chavarria, Jean-Didier Maréchal, Giuseppe Sciortino |
| المصدر: | New journal of chemistry (Online) 43 (2019): 17647–17660. doi:10.1039/c9nj01956a info:cnr-pdr/source/autori:Giuseppe Sciortino, Daniele Sanna, Valeria Ugone, Jean-Didier Maréchal, Mercè Alemany-Chavarria, Eugenio Garribba/titolo:Effect of secondary interactions, steric hindrance and electric charge on the interaction of V(IV)O species with proteins/doi:10.1039%2Fc9nj01956a/rivista:New journal of chemistry (Online)/anno:2019/pagina_da:17647/pagina_a:17660/intervallo_pagine:17647–17660/volume:43 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Steric effects, 02 engineering and technology, 010402 general chemistry, DFT, 01 natural sciences, Catalysis, Adduct, law.invention, symbols.namesake, law, pipemidic acid, Materials Chemistry, medicine, Electron paramagnetic resonance, Coordination geometry, 8-hydroxyquinoline- 5-sulphonic acid, Chemistry, Hydrogen bond, ESI-MS, Pipemidic acid, General Chemistry, 021001 nanoscience & nanotechnology, proteins, Square pyramidal molecular geometry, 0104 chemical sciences, Crystallography, steric hindrance, docking, symbols, EPR, van der Waals force, 0210 nano-technology, oxidovanadium(IV), electric charge, medicine.drug |
| الوصف: | The interaction of two bis-chelated V(IV)O2+ species, formed by pipemidic (Hpip) and 8-hydroxyquinoline-5-sulphonic acids (H2hqs), with two small proteins, ubiquitin (Ub) and lysozyme (Lyz), was studied by EPR, ESI-MS, docking and DFT methods. The two complexes differ in electric charge (at neutral pH it is +2 and -2 for the species of Hpip and H2hqs, respectively), coordination geometry (cis-[VO(Hpip)2(H2O)]2+ is in equilibrium with the square pyramidal [VO(Hpip)2]2+, while cis-[VO(hqs)2(H2O)]2- is the only species in solution), and size (pipemidic acid is more sterically crowded than 8-hydroxyquinoline-5-sulphonic acid). The ESI-MS spectra showed that the number of cis-[VO(hqs)2]2- moieties which interact with Ub is twice that of cis-[VO(Hpip)2]2+ (adducts with formula n[VOL2]-Ub, where n = 1-4 for H2hqs and n = 1-2 for Hpip, were detected). The data can be rationalized in terms of the lower steric requirements of hqs2- and its negative charge, which favour secondary interactions with the surface groups of the protein. The EPR spectra revealed the coordination of Asp/Glu-COO or His-N donors, while docking calculations allowed us to identify the Ub residues involved in the VO(Hpip)2 (Asp39 and His68) and VO(hqs)2 binding (Glu18, Asp39, Asp58 and His68). The steric hindrance of Hpip is so important that the interaction of cis-[VO(Hpip)2(H2O)]2+ with lysozyme is completely prevented, while with cis-[VO(hqs)2(H2O)]2- the adducts n[VO(hqs)2]-Lyz (n = 1-2) were detected. Finally, the general effect of secondary interactions such as hydrogen bonds and van der Waals contacts, steric hindrance and electric charge on the V binding and stability of the adducts formed is also discussed, suggesting that these factors should be taken into account when designing new pharmacologically active compounds. |
| تدمد: | 1369-9261 1144-0546 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b74b2d30af3382c4806b111e5ea3cdc4Test https://doi.org/10.1039/c9nj01956aTest |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi.dedup.....b74b2d30af3382c4806b111e5ea3cdc4 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13699261 11440546 |
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