Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-21

被引：21

作者：

Aitouna, Abdelhak Ouled ^{[1
]}

Belghiti, Me ^{[2
,7
]}

Esme, Asli ^{[3
]}

Anouar, E. ^{[4
]}

Aitouna, Anass Ouled ^{[5
,6
]}

Zeroual, A. ^{[5
]}

Salah, M. ^{[5
]}

Chekroun, A. ^{[1
]}

El Abdallaoui, H. El Alaoui ^{[5
]}

Benharref, A. ^{[1
]}

Mazoir, N. ^{[6
,7
]}

机构：

[1] Cadi Ayyad Univ, Fac Sci Semlalia, Lab Biomol Chem Nat Subst & React, URAC 16, POB 2390, Marrakech, Morocco

[2] Lab Nernest Technol, 163 Willington St, Sherbrook, PQ J1H 5C7, Canada

[3] Kocaeli Univ, Dept Elementary Sci Educ, Fac Educ, TR-41380 Kocaeli, Turkey

[4] Prince Sattam Bin Abdulaziz Univ, Coll Sci & Humanities, Chem Dept, POB 83, Al Kharj 11942, Saudi Arabia

[5] Chouaib Doukkali Univ, Fac Sci, Mol Modelling & Spect Res Team, POB 20, El Jadida 24000, Morocco

[6] Chouaib Doukkali Univ, Res Unit Nat Resource Valorizat, Lab Plant Biotechnol & Ecosyst Valorizat LB2VE, Fac Sci, El Jadida 24000, Morocco

[7] Chouaib Doukkali Univ, Dept Chem, El Jadida 24000, Morocco

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1243卷

关键词：

Epoxidation; ELF; Docking calculation; DFT; Parthenolide; SARS-CoV-2; ELECTRON-DENSITY THEORY; MENTHA-SPICATA; EPOXIDATION; OXIDATION; CARVONE; OPTIMIZATION; DERIVATIVES; MECHANISM; EFFICIENT; EPOXIDES;

D O I：

10.1016/j.molstruc.2021.130705

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have used bioinformatics to identify drugs for the treatment of COVID-19, using drugs already being tested for the treatment as benchmarks like Remdesivir and Chloroquine. Our findings provide further support for drugs that are already being explored as therapeutic agents for the treatment of COVID-19 and identify promising new targets that merit further investigation. In addition, the epoxidation of Parthenolide 1 using peracids, has been scrutinized within the MEDT at the B3LYP/6-311(d,p) computational level. DFT results showed a high chemoselectivity on the double bond C-3=C-4, in full agreement with the experimental outcomes. ELF analysis demonstrated that epoxidation reaction took place through a one-step mechanism, in which the formation of the two new C-O single bonds is somewhat asynchronous. (C) 2021 Published by Elsevier B.V.

引用

页数：9

共 70 条

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