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BADANIE STRUKTURY MOLEKULARNEJ LOPINAWIRU METODĄ DFT

BADANIE STRUKTURY MOLEKULARNEJ LOPINAWIRU METODĄ DFT

ALI JAWAD KADHIM AL-JANABI / Çiğdem YÜKSEKTEPE ATAOL

65,68 €
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Física
ISBN:
9786208489687
65,68 €
IVA incluido
Disponible

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Związek Lopinavir, stosowany jako środek przeciwwirusowy w chorobach COVID-19 i AIDS wywoływanych przez wirusy koronawirusa i HIV-1, jest jednym z głównych leków stosowanych w leczeniu pacjentów z tymi chorobami. Struktura molekularna związku Lopinavir o wzorze chemicznym C37H48N4O5 została zbadana przy użyciu metod chemii obliczeniowej. W obliczeniach wykorzystano teorię funkcjonalną gęstości, która daje bardzo dobre wyniki w przypadku związków organicznych. Strukturę molekularną związku Lopinavir uzyskano w stanie podstawowym zarówno z gazów, jak i rozpuszczalników o różnych stałych dielektrycznych i momentach dipolowych, takich jak etanol, aceton, chloroform i woda. Struktura molekularna związku Lopinavir została najpierw zoptymalizowana w środowisku gazowym i różnych rozpuszczalnikach przy użyciu metod B3LYP/6-311G(d, p) i B3LYP/6-311+G(d, p). Mapę potencjału elektrostatycznego cząsteczki uzyskano przy użyciu zoptymalizowanych struktur cząsteczkowych związku Lopinavir. Uzyskano wartości energii orbitali cząsteczkowych struktury cząsteczkowej związku Lopinavir oraz obliczono procentowy udział grup funkcyjnych w poziomach energii orbitali cząsteczkowych.

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