Computational Methods in the Drug Delivery of Carbon Nanocarriers onto Several Compounds in Sarraceniaceae Medicinal Plant as Monkeypox Therapy
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Computation | ||
| Dergi ISSN | 2079-3197 Dergi Bilgileri (2023) | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 04-2023 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 20-04-2023 |
| Cilt / Sayı / Sayfa | 11 / 4 / 84–0 | DOI | 10.3390/computation11040084 |
| Makale Linki | https://www.mdpi.com/2079-3197/11/4/84 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| In this article, monkeypox is studied as a zoonotic poxvirus disease which can occur in humans and other animals due to substitution of the amino acid serine with methionine. We investigate the (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin in Sarracenia purpurea drugs from Sarraceniaceae family for treating monkeypox disease. This is performed via adsorption onto the surface of (6,6) armchair single-walled carbon nanotube (SWCNT) at the B3LYP/6-311+G (2d,p) level of theory in a water medium as the drug delivery method at 300 K. Sarracenia purpurea has attracted much attention for use in the clinical treatment of monkeypox disease due to the adsorption of its effective compounds of (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin onto the surface of (6,6) armchair SWCNT, a process which introduces an efficient drug delivery system though NMR, IR and UV-VIS data analysis to the optimized structure. In addition to the lowering of the energy gap (∆E = E LUMO − EHOMO), HOMO–LUMO energy has illustrated the charge transfer interactions taking place within (+)-catechin, betulinic acid, ursolic acid, quercetin-3-O-galactoside, luteolin-7-O-glucoside, and myricetin. The atomic charges have provided the proper perception of molecular theory and the energies of fundamental molecular orbitals. |
| Anahtar Kelimeler |
| (+)-catechin | betulinic acid | luteolin-7-O-glucoside | monkeypox disease | myricetin (6,6) armchair CNT | quercetin-3-O-galactoside | Sarracenia purpurea | ursolic acid |
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 27 |
| Google Scholar | 30 |