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In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches

Autor: Mahmoud A. El Hassab, Tamer M. Ibrahim, Sara T. Al-Rashood, Amal Alharbi, Razan O. Eskandrani, Wagdy M. Eldehna

Publikováno v: Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 36, Iss 1, Pp 727-736 (2021)

The novel coronavirus disease COVID-19, caused by the virus SARS CoV-2, has exerted a significant unprecedented economic and medical crisis, in addition to its impact on the daily life and health care systems all over the world. Regrettably, no vacci

Externí odkaz: https://doaj.org/article/98234b16b4e14c1eaae68e930447cbd7

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Identification of a New Potential SARS-COV-2 RNA-Dependent RNA Polymerase Inhibitor via Combining Fragment-Based Drug Design, Docking, Molecular Dynamics, and MM-PBSA Calculations

Autor: Mahmoud A. El Hassab, Aly A. Shoun, Sara T. Al-Rashood, Tarfah Al-Warhi, Wagdy M. Eldehna

Publikováno v: Frontiers in Chemistry, Vol 8 (2020)

The world has recently been struck by the SARS-Cov-2 pandemic, a situation that people have never before experienced. Infections are increasing without reaching a peak. The WHO has reported more than 25 million infections and nearly 857,766 confirmed

Externí odkaz: https://doaj.org/article/9ed1753acf284447bd8801d0a8c6aa8e

In silico identification of novel SARS-COV-2 2'-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches

Autor: Sara T. Al-Rashood, Tamer M. Ibrahim, Wagdy M. Eldehna, Amal Alharbi, Mahmoud A. El Hassab, Razan O. Eskandrani

Publikováno v: Journal of Enzyme Inhibition and Medicinal Chemistry
article-version (VoR) Version of Record
Journal of Enzyme Inhibition and Medicinal Chemistry, Vol 36, Iss 1, Pp 727-736 (2021)

The novel coronavirus disease COVID-19, caused by the virus SARS CoV-2, has exerted a significant unprecedented economic and medical crisis, in addition to its impact on the daily life and health care systems all over the world. Regrettably, no vacci

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a03f5d1abebe30913417bb3fee0cd6a6
https://pubmed.ncbi.nlm.nih.gov/33685335