Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

Abdelhak Ouled Aitouna; ME E. Belghiti; Aslı Eşme; E. Anouar; Anass Ouled Aitouna; A. Zeroual; M. Salah; A. Chekroun; H. El Alaoui El Abdallaoui; A. Benharref; N. Mazoir

doi:10.1016/j.molstruc.2021.130705

Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

Abdelhak Ouled Aitouna, ME E. Belghiti, Aslı Eşme, E. Anouar, Anass Ouled Aitouna, A. Zeroual, M. Salah, A. Chekroun, H. El Alaoui El Abdallaoui, A. Benharref, N. Mazoir

Chemistry

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

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 C₃[dbnd]C₄, 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.

Original language	English
Article number	130705
Journal	Journal of Molecular Structure
Volume	1243
DOIs	https://doi.org/10.1016/j.molstruc.2021.130705
State	Published - 5 Nov 2021

Keywords

DFT
Docking calculation
ELF
Epoxidation
Parthenolide
SARS-CoV-2

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.molstruc.2021.130705

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Ouled Aitouna, A., Belghiti, ME. E., Eşme, A., Anouar, E., Ouled Aitouna, A., Zeroual, A., Salah, M., Chekroun, A., Alaoui El Abdallaoui, H. E., Benharref, A., & Mazoir, N. (2021). Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2. Journal of Molecular Structure, 1243, Article 130705. https://doi.org/10.1016/j.molstruc.2021.130705

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title = "Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2",

abstract = "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 C3[dbnd]C4, 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.",

keywords = "DFT, Docking calculation, ELF, Epoxidation, Parthenolide, SARS-CoV-2",

author = "\{Ouled Aitouna\}, Abdelhak and Belghiti, \{ME E.\} and Aslı E{\c s}me and E. Anouar and \{Ouled Aitouna\}, Anass and A. Zeroual and M. Salah and A. Chekroun and \{Alaoui El Abdallaoui\}, \{H. El\} and A. Benharref and N. Mazoir",

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doi = "10.1016/j.molstruc.2021.130705",

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Ouled Aitouna, A, Belghiti, MEE, Eşme, A, Anouar, E, Ouled Aitouna, A, Zeroual, A, Salah, M, Chekroun, A, Alaoui El Abdallaoui, HE, Benharref, A & Mazoir, N 2021, 'Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2', Journal of Molecular Structure, vol. 1243, 130705. https://doi.org/10.1016/j.molstruc.2021.130705

TY - JOUR

T1 - Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

AU - Ouled Aitouna, Abdelhak

AU - Belghiti, ME E.

AU - Eşme, Aslı

AU - Anouar, E.

AU - Ouled Aitouna, Anass

AU - Zeroual, A.

AU - Salah, M.

AU - Chekroun, A.

AU - Alaoui El Abdallaoui, H. El

AU - Benharref, A.

AU - Mazoir, N.

PY - 2021/11/5

Y1 - 2021/11/5

N2 - 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 C3[dbnd]C4, 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.

AB - 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 C3[dbnd]C4, 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.

KW - DFT

KW - Docking calculation

KW - ELF

KW - Epoxidation

KW - Parthenolide

KW - SARS-CoV-2

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U2 - 10.1016/j.molstruc.2021.130705

DO - 10.1016/j.molstruc.2021.130705

M3 - Article

AN - SCOPUS:85108587609

SN - 0022-2860

VL - 1243

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 130705

ER -

Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

Abstract

Keywords

UN SDGs

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