Computational Methods in the Drug Delivery of Carbon Nanocarriers onto Several Compounds in Sarraceniaceae Medicinal Plant as Monkeypox Therapy

MOLLAAMIN, Fatemeh

doi:10.3390/computation11040084

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 Kurum Bilgileri Mühendislik ve Mimarlık Fakültesi Biyomedikal Mühendisliği - Özgeçmiş Sayfası İletişim Bilgileri: kuzey kent Av Kastamonu Üniversitesi

Devamını Göster

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

Makale Türü	Özgün Makale
Makale Alt Türü	SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı	Computation
Dergi ISSN	2079-3197 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler
Makale Dili	İngilizce
Basım Tarihi	04-2023
Cilt No	11
Sayı	4
Doi Numarası	10.3390/computation11040084

Atıf Sayıları
WoS	6
SCOPUS	18
Google Scholar	16

Computational Methods in the Drug Delivery of Carbon Nanocarriers onto Several Compounds in Sarraceniaceae Medicinal Plant as Monkeypox Therapy

Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Computational Methods in the Drug Delivery of Carbon Nanocarriers onto Several Compounds in Sarraceniaceae Medicinal Plant as Monkeypox Therapy

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