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Interazione dei composti di favipiravir e ribavirina con basi di DNA

Interazione dei composti di favipiravir e ribavirina con basi di DNA

Çiğdem YÜKSEKTEPE ATAOL / Mustafa Fawzi Dawood Alobaidi

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Editorial:
KS OmniScriptum Publishing
Año de edición:
2024
Materia
Física
ISBN:
9786207057146

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Le diverse proprietà delle strutture molecolari di favipiravir e ribavirina, utilizzate nel trattamento della SARS-CoV-2 e necessarie anche nel trattamento della malattia da coronavirus (COVID-19) negli ultimi anni, sono state studiate utilizzando i metodi della teoria funzionale della densità (DFT) B3LYP/6-311G(d, p) e 6-311+G(d, p). L’ottimizzazione geometrica delle strutture molecolari di favipiravir e ribavirina è stata effettuata negli ambienti di stato fondamentale, gas e solvente acquoso, sono stati ottenuti i parametri di legame e i risultati teorici sono stati confrontati con i valori presenti in letteratura. Ottenendo i valori di energia degli orbitali molecolari dai calcoli energetici, sono stati ottenuti parametri di reattività globale come affinità elettronica, elettronegatività, potenziale chimico, durezza chimica, morbidezza e indice di elettrofilia per entrambi gli ambienti. Le interazioni tra le basi del DNA adenina, guanina, citosina e timina e le strutture molecolari di favipiravir e ribavirina sono state studiate in acqua con l’aiuto di due parametri quali ΔN (trasferimento di carica) e ECT (trasferimento di carica basato sull’elettrofilia) utilizzando i valori di reattività globale.

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Otros libros del autor

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  • Interação dos compostos favipiravir e ribavirina com bases do DNA
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    Çiğdem YÜKSEKTEPE ATAOL / Mustafa Fawzi Dawood Alobaidi
    Different properties of the molecular structures of favipiravir and ribavirin, which are used in the treatment of SARS-CoV-2 and also needed in the treatment of coronavirus disease (COVID-19) in recent years, have been investigated using Density Functional Theory (DFT) B3LYP/6-311G(d, p) and 6-311+G(d, p) methods. The geometrical optimization of the molecular structures of favi...