Selection of Bis-Indolyl Pyridines and Triphenylamines as New Inhibitors of SARS-CoV-2 Cellular Entry by Modulating the Spike Protein/ACE2 Interfaces

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the infectious agent that has caused the current coronavirus disease (COVID) pandemic. Viral infection relies on the viral S (spike) protein/cellular receptor ACE2 interaction.

Exploiting Locusta migratoria as a source of bioactive peptides with anti-fibrosis properties using an in silico approach

“…Preparation of the structure of the targets and addition of the hydrogen atoms was done using the GOLD software 31 according to the recommended protocol, as in previous studies involving other proteins. 32–35…”

“…Preparation of the structure of the targets and addition of the hydrogen atoms was done using the GOLD software 31 according to the recommended protocol, as in previous studies involving other proteins. [32][33][34][35] 2.4.2 Preparation of the peptide structure and docking. Three-dimensional (3D) structures for the 241 peptides with putative bioactivity identified in section 2.3 were prepared from their amino-acid sequence by converting them into SMILES string format using the PepSMI tool (https://www.…”

Mulberrofuran G, a Mulberry Component, Prevents SARS-CoV-2 Infection by Blocking the Interaction between SARS-CoV-2 Spike Protein S1 Receptor-Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor

“…Natural products have long been used as folk remedies against various diseases, and their constituent components have proven beneficial in providing backbones for various drug development processes. Many natural products have been investigated using virtual screening based on molecular docking simulation and an in vitro inhibitory assay in Vero cells highly expressing the ACE2 receptor for the development of a COVID-19 treatment [ 23 , 24 , 25 ].…”

In silico identification of novel PqsD inhibitors: promising molecules for quorum sensing interference in Pseudomonas aeruginosa

“…12 Furthermore, it has been suggested that there are only two possible inhibition modes of action; either by direct interaction between the inhibitor molecule and the residues in the binding site or simply by blocking the entrance of the PqsD pocket. 3,12,14 The use of computer aided drug design tools, namely protein-ligand docking and structured-based virtual screening (VS) 15,16 has been shown to help narrow down the list of compounds to test experimentally, with promising results, 17 particularly regarding molecular docking in the PqsD binding pocket. 18,19 The workflow of the present study is presented in Fig.…”

“…The use of computer aided drug design tools, namely protein–ligand docking and structured-based virtual screening (VS) 15,16 has been shown to help narrow down the list of compounds to test experimentally, with promising results, 17 particularly regarding molecular docking in the PqsD binding pocket. 18,19 The workflow of the present study is presented in Fig.…”