干旱区生态环境知识资源中心(Arid): Molecular docking study reveals naringenin and hesperetin from desert truffles as promising potential inhibitors for coronavirus (COVID-19) Medicinal impact of desert truffles

Arid

DOI	10.4328/ACAM.20546
	Molecular docking study reveals naringenin and hesperetin from desert truffles as promising potential inhibitors for coronavirus (COVID-19) Medicinal impact of desert truffles
	Al-Mazaideh, Ghassab M.; Al-Swailmi, Farhan K.; Parrey, Mujeeb Ur Rehman
通讯作者	Al-Mazaideh, GM (corresponding author), Univ Hafr Al Batin, Coll Pharm, Dept Pharmaceut Chem, Hafar al Batin, Saudi Arabia.
来源期刊	ANNALS OF CLINICAL AND ANALYTICAL MEDICINE
EISSN	2667-663X
出版年	2021
卷号	12 期号:9 页码:980-985
英文摘要	Aim: In silico methods such as network analysis and screening have been commonly used to investigate the pharmacological functions of typical medicinal plants. The aim of the current research is to use pharmacological and binding affinity methods to test desert truffle compounds as bioactive constituents' inhibitors for COVID-19. Material and Methods: Forty-four compounds, as well as lopinavir and indinavir, were examined for molecular docking and pharmacokinetics (ADMET) against the 3CLpro and Nsp15 proteins of COVID-19. Results: Ten compounds out of 44 phytoconstituents (homogentisic add, catechin hydrate, caffeic acid, syringic add, epicatechin, trans-cinnamic add, luteolin, quercetin, naringenin and hesperetin) demonstrated outstanding pharmacokinetics (ADMET) and drug-like properties as HIV inhibitors Lopinavir and Indinavir. Interestingly, the Swiss ADME prediction BOILED-Egg model showed that only three compounds (catechin hydrate, naringenin and hesperetin) were able, like the controls, to bind to the P-glycoprotein substrate Discussion: The pharmacokinetic prediction analysis has already shown that catechin hydrate, naringenin, and hesperetin have excellent inhibitor-like profiles. Naringenin and hesperetin were able to form strong H-bonds with the main amino adds (residues that may be responsible for destroying protein activity) HIS41 and/or CYS145 of 3CLpro and THR341 of Nsp15, as well as the HIV-inhibitors, which gives hope to be novel coronavirus inhibitors.
英文关键词	Deseret truffles COVID-19 ADMET screening Naringenin Hesperetin
类型	Article
语种	英语
开放获取类型	gold
收录类别	ESCI
WOS记录号	WOS:000732457800005
WOS类目	Medicine, General & Internal
WOS研究方向	General & Internal Medicine
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/374284
作者单位	[Al-Mazaideh, Ghassab M.] Univ Hafr Al Batin, Coll Pharm, Dept Pharmaceut Chem, Hafar al Batin, Saudi Arabia; [Al-Swailmi, Farhan K.] Univ Hafr Al Batin, Coll Pharm, Dept Pharm Practice, Hafar al Batin, Saudi Arabia; [Parrey, Mujeeb Ur Rehman] Northern Border Univ, Dept Surg, Fac Med, Ar Ar, Saudi Arabia
推荐引用方式 GB/T 7714	Al-Mazaideh, Ghassab M.,Al-Swailmi, Farhan K.,Parrey, Mujeeb Ur Rehman. Molecular docking study reveals naringenin and hesperetin from desert truffles as promising potential inhibitors for coronavirus (COVID-19) Medicinal impact of desert truffles[J],2021,12(9):980-985.
APA	Al-Mazaideh, Ghassab M.,Al-Swailmi, Farhan K.,&Parrey, Mujeeb Ur Rehman.(2021).Molecular docking study reveals naringenin and hesperetin from desert truffles as promising potential inhibitors for coronavirus (COVID-19) Medicinal impact of desert truffles.ANNALS OF CLINICAL AND ANALYTICAL MEDICINE,12(9),980-985.
MLA	Al-Mazaideh, Ghassab M.,et al."Molecular docking study reveals naringenin and hesperetin from desert truffles as promising potential inhibitors for coronavirus (COVID-19) Medicinal impact of desert truffles".ANNALS OF CLINICAL AND ANALYTICAL MEDICINE 12.9(2021):980-985.