Structure- and Ligand-Based in silico Studies towards the Repurposing of Marine Bioactive Compounds to Target SARS-CoV-2

Abstract

Graphical abstract

Strong Inhibitory Activity and Action Modes of Synthetic Maslinic Acid Derivative on Highly Pathogenic Coronaviruses: COVID-19 Drug Candidate

“…Oleanolic acid (1) and maslinic acid (2), isolated from pomace olive oil, and a series of their synthesized structural analogues (3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17) were first evaluated using molecular docking for their proposed expected inhibitory activities against SARS-CoV-2 main protease, and then were screened for the same activity. Most of the tested compounds showed promising affinities towards SARS-CoV-2 main protease, especially for the most active member (17).…”

“…Therefore, a lot of FDA approved drugs have been tested or repositioned to act as anti-SARS-CoV-2 [2,3]. In parallel, several trials to virtually recommend or practically test the anti-SARS-CoV-2 activity of synthetic compounds, natural extracts and immunomodulatory agents have been attempted [4][5][6][7].…”

Lipid polymer hybrid nanocarriers as a combinatory platform for different anti-SARS-CoV-2 drugs supported by computational studies

“…This work aims to identify macrolide molecules (data set file) that are as extraordinary as azithromycin (the query file) as a reported drug prescribed in COVID-19 management. 64 Upon the generated results, we can identify the best macrolides to be prioritized for further biological studies.…”

Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease

“…One of the modern virtual screening best ways to find new compounds that can bind strongly to the enzyme active site is to generate a pharmacophore model from various co-crystallized inhibitors, this helps to explore the essential features required for an inhibitor. Many valuable studies concerning drug repurposing strategies have been lately carried out against SARSCoV-2 ( Cavasotto and Di Filippo, 2021 ; Fayed et al, 2021 ; Ibrahim et al, 2020 , 2021 ; Meyer-Almes, 2020 ).…”