Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase

Abdo A. Elfiky; Hanan A. Mahran; Ibrahim M. Ibrahim; Mohamed N. Ibrahim; Wael M. Elshemey

doi:10.1039/d1ra07447d

Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase

Abdo A. Elfiky, Hanan A. Mahran, Ibrahim M. Ibrahim, Mohamed N. Ibrahim, Wael M. Elshemey

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

10 Scopus citations

Abstract

According to the World Health Organization (WHO), SARS-CoV-2 is responsible for more than 5 M deaths and is reported in 223 countries infecting +250 M people.

Original language	English (US)
Pages (from-to)	2741-2750
Number of pages	10
Journal	RSC Advances
Volume	12
Issue number	5
DOIs	https://doi.org/10.1039/d1ra07447d
State	Published - 2022
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2022-01-26
Acknowledgements: Shaheen supercomputer of King Abdullah University of Science and Technology (KAUST) is utilized to perform the aer dockings MDS calculations (under Project Number k1482). Additionally, the Bibliotheca Alexandrina HPC is used to perform the core MDS calculations. This work is supported by the Cairo University COVID-19 fund received by AE.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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10.1039/d1ra07447d

Cite this

@article{b15544d2152f43be98fb3378a36c0a8c,

title = "Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase",

abstract = "According to the World Health Organization (WHO), SARS-CoV-2 is responsible for more than 5 M deaths and is reported in 223 countries infecting +250 M people.",

author = "Elfiky, {Abdo A.} and Mahran, {Hanan A.} and Ibrahim, {Ibrahim M.} and Ibrahim, {Mohamed N.} and Elshemey, {Wael M.}",

note = "KAUST Repository Item: Exported on 2022-01-26 Acknowledgements: Shaheen supercomputer of King Abdullah University of Science and Technology (KAUST) is utilized to perform the aer dockings MDS calculations (under Project Number k1482). Additionally, the Bibliotheca Alexandrina HPC is used to perform the core MDS calculations. This work is supported by the Cairo University COVID-19 fund received by AE. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2022",

doi = "10.1039/d1ra07447d",

language = "English (US)",

volume = "12",

pages = "2741--2750",

journal = "RSC Advances",

issn = "2046-2069",

publisher = "ROYAL SOC CHEMISTRY",

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TY - JOUR

T1 - Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase

AU - Elfiky, Abdo A.

AU - Mahran, Hanan A.

AU - Ibrahim, Ibrahim M.

AU - Ibrahim, Mohamed N.

AU - Elshemey, Wael M.

N1 - KAUST Repository Item: Exported on 2022-01-26 Acknowledgements: Shaheen supercomputer of King Abdullah University of Science and Technology (KAUST) is utilized to perform the aer dockings MDS calculations (under Project Number k1482). Additionally, the Bibliotheca Alexandrina HPC is used to perform the core MDS calculations. This work is supported by the Cairo University COVID-19 fund received by AE. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2022

Y1 - 2022

N2 - According to the World Health Organization (WHO), SARS-CoV-2 is responsible for more than 5 M deaths and is reported in 223 countries infecting +250 M people.

AB - According to the World Health Organization (WHO), SARS-CoV-2 is responsible for more than 5 M deaths and is reported in 223 countries infecting +250 M people.

UR - http://hdl.handle.net/10754/675124

UR - http://xlink.rsc.org/?DOI=D1RA07447D

U2 - 10.1039/d1ra07447d

DO - 10.1039/d1ra07447d

M3 - Article

C2 - 35425333

SN - 2046-2069

VL - 12

SP - 2741

EP - 2750

JO - RSC Advances

JF - RSC Advances

IS - 5

ER -

Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase

Abstract

Bibliographical note

ASJC Scopus subject areas

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