Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach.
Mol Divers
; 26(6): 3143-3155, 2022 Dec.
Статья
в английский
| MEDLINE | ID: covidwho-2104017
ABSTRACT
Oxidative stress, which occurs when an organism is exposed to an adverse stimulus that results in a misbalance of antioxidant and pro-oxidants species, is the common denominator of diseases considered as a risk factor for SARS-CoV-2 lethality. Indeed, reactive oxygen species caused by oxidative stress have been related to many virus pathogenicity. In this work, simulations have been performed on the receptor binding domain of SARS-CoV-2 spike glycoprotein to study what residues are more susceptible to be attacked by ·OH, which is one of the most reactive radicals associated to oxidative stress. The results indicate that isoleucine (ILE) probably plays a crucial role in modification processes driven by radicals. Accordingly, QM/MM-MD simulations have been conducted to study both the ·OH-mediated hydrogen abstraction of ILE residues and the induced modification of the resulting ILE radical through hydroxylation or nitrosylation reactions. All in all, in silico studies show the importance of the chemical environment triggered by oxidative stress on the modifications of the virus, which is expected to help for foreseeing the identification or development of antioxidants as therapeutic drugs.
ключевые слова
Полный текст:
Имеется в наличии
Коллекция:
Международные базы данных
база данных:
MEDLINE
Основная тема:
Spike Glycoprotein, Coronavirus
/
COVID-19
Тип исследования:
Прогностическое исследование
Пределы темы:
Люди
Язык:
английский
Журнал:
Mol Divers
Тематика журнала:
Молекулярная биология
Год:
2022
Тип:
Статья
Аффилированная страна:
S11030-021-10373-6
Документы, близкие по теме
MEDLINE
...
LILACS
LIS