scholarly journals Computational Screening of Isolated Compounds From Goniothalamus Species to Identify Potential Inhibitors for Dengue Virus

2021 ◽  
Author(s):  
Nor Nadirah Abdullah ◽  
Syahrul Imran ◽  
Lam Kok Wai ◽  
Nor Hadiani Ismail
Keyword(s):  
Dengue Virus ◽  
Binding Sites ◽  
Active Sites ◽  
Chemical Constituents ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Computational Screening ◽  
Potential Inhibitors ◽  
Docking Energy ◽  
Multiple Interactions

Abstract In this study, a set of 234 chemical constituents reported from Goniothalamus species were docked against envelope (E), NS2B/NS3, NS5 methyltransferase, and NS5 RdRp dengue virus (DENV) protein. As the result, compounds 95, 96, 97, 100, 149, 155, and 187 were identified as potential dengue protease inhibitors based on minimal docking energy values and multiple interactions with binding sites. The results from in-silico Lipinski’ rule and ADMET analysis showed that compound 149 was predicted as the most potential compound that fulfills the drug-likeness properties. Ligand 149 was found to be able to fit in well and remain stable in the binding site of proteins envelope, NS2B/NS3, NS5 methyltransferase and NS5 RdRp. The results from molecular dynamic simulations indicate that the ligand-protein complex of 149 in NS5 methyltransferase showed the most preferable, successfully interacted within the active sites and were able to reach convergence within 100 ns.

scholarly journals Molecular Dynamic Simulations Suggest Novel PIP2 Binding Sites for SK2 Channel Regulation

2021 ◽  
Vol 120 (3) ◽  
pp. 227a
Author(s):  
Adith V. Srivatsa ◽  
Ryan L. Woltz ◽  
Phuong T. Nguyen ◽  
Kevin DeMarco ◽  
Xiao-Dong Zhang ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Binding Sites ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Channel Regulation

scholarly journals Discovery of Homobivalent Bitopic Ligands Of The Cannabinoid Cb2 Receptor

2020 ◽  
Author(s):  
Paula Morales ◽  
Gemma Navarro ◽  
Marc Gómez-Autet ◽  
Laura Redondo ◽  
Javier Fernandez-Ruiz ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Binding Sites ◽  
Binding Mode ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis ◽  
Cb1 Receptors ◽  
Molecular Dynamic Simulations ◽  
Cb2 Receptor ◽  
Dynamic Simulations ◽  
Single Chemical

<p>Single chemical entities with potential to simultaneously interact with two binding sites are emerging strategies in medicinal chemistry. We have designed, synthesized and functionally characterized the first bitopic ligands for the CB2 receptor. These compounds selectively target CB2 versus CB1 receptors. Their binding mode was studied by molecular dynamic simulations and site-directed mutagenesis</p> <p><br></p>

scholarly journals Discovery of Homobivalent Bitopic Ligands Of The Cannabinoid Cb2 Receptor

2020 ◽  
Author(s):  
Paula Morales ◽  
Gemma Navarro ◽  
Marc Gómez-Autet ◽  
Laura Redondo ◽  
Javier Fernandez-Ruiz ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Binding Sites ◽  
Binding Mode ◽  
Site Directed Mutagenesis ◽  
Directed Mutagenesis ◽  
Cb1 Receptors ◽  
Molecular Dynamic Simulations ◽  
Cb2 Receptor ◽  
Dynamic Simulations ◽  
Single Chemical

<p>Single chemical entities with potential to simultaneously interact with two binding sites are emerging strategies in medicinal chemistry. We have designed, synthesized and functionally characterized the first bitopic ligands for the CB2 receptor. These compounds selectively target CB2 versus CB1 receptors. Their binding mode was studied by molecular dynamic simulations and site-directed mutagenesis</p> <p><br></p>

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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