In Silico Chemical Library Screening and Experimental Validation of a Novel 9-Aminoacridine Based Lead-Inhibitor of Human S-Adenosylmethionine Decarboxylase.

ChemInform ◽  
2007 ◽  
Vol 38 (49) ◽  
Author(s):  
Wesley H. Brooks ◽  
Diane E. McCloskey ◽  
Kenyon G. Daniel ◽  
Steven E. Ealick ◽  
John A. III Secrist ◽  
...  
Keyword(s):  
In Silico ◽  
Experimental Validation ◽  
Library Screening ◽  
Chemical Library ◽  
Adenosylmethionine Decarboxylase

In Silico Chemical Library Screening and Experimental Validation of a Novel 9-Aminoacridine Based Lead-Inhibitor of Human S-Adenosylmethionine Decarboxylase

2007 ◽  
Vol 47 (5) ◽  
pp. 1897-1905 ◽  
Author(s):  
Wesley H. Brooks ◽  
Diane E. McCloskey ◽  
Kenyon G. Daniel ◽  
Steven E. Ealick ◽  
John A. Secrist ◽  
...  
Keyword(s):  
In Silico ◽  
Experimental Validation ◽  
Library Screening ◽  
Chemical Library ◽  
Adenosylmethionine Decarboxylase

scholarly journals In silico chemical library screening and experimental validation of novel compounds with potential varroacide activities

2019 ◽  
Vol 160 ◽  
pp. 11-19
Author(s):  
Clémence Riva ◽  
Peggy Suzanne ◽  
Gaël Charpentier ◽  
Fabienne Dulin ◽  
Marie-Pierre Halm-Lemeille ◽  
...  
Keyword(s):  
In Silico ◽  
Experimental Validation ◽  
Library Screening ◽  
Chemical Library

Chemical Library Screening Using a SPR-Based Inhibition in Solution Assay: Simulations and Experimental Validation

2013 ◽  
Vol 85 (18) ◽  
pp. 8787-8795 ◽  
Author(s):  
Laurence Choulier ◽  
Yves Nominé ◽  
Gabrielle Zeder-Lutz ◽  
Sebastian Charbonnier ◽  
Bruno Didier ◽  
...  
Keyword(s):  
Experimental Validation ◽  
Library Screening ◽  
Chemical Library

scholarly journals Identification of Potential HCV Inhibitors Based on the Interaction of Epigallocatechin-3-Gallate with Viral Envelope Proteins

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1257
Author(s):  
Fareena Shahid ◽  
Noreen ◽  
Roshan Ali ◽  
Syed Lal Badshah ◽  
Syed Babar Jamal ◽  
...  
Keyword(s):  
Hepatitis C ◽  
In Silico ◽  
Experimental Validation ◽  
Homology Modelling ◽  
Viral Envelope ◽  
Screening Methods ◽  
Binding Affinities ◽  
Autodock Vina ◽  
Potential Inhibitors ◽  
Very High

Hepatitis C is affecting millions of people around the globe annually, which leads to death in very high numbers. After many years of research, hepatitis C virus (HCV) remains a serious threat to the human population and needs proper management. The in silico approach in the drug discovery process is an efficient method in identifying inhibitors for various diseases. In our study, the interaction between Epigallocatechin-3-gallate, a component of green tea, and envelope glycoprotein E2 of HCV is evaluated. Epigallocatechin-3-gallate is the most promising polyphenol approved through cell culture analysis that can inhibit the entry of HCV. Therefore, various in silico techniques have been employed to find out other potential inhibitors that can behave as EGCG. Thus, the homology modelling of E2 protein was performed. The potential lead molecules were predicted using ligand-based as well as structure-based virtual screening methods. The compounds obtained were then screened through PyRx. The drugs obtained were ranked based on their binding affinities. Furthermore, the docking of the topmost drugs was performed by AutoDock Vina, while its 2D interactions were plotted in LigPlot+. The lead compound mms02387687 (2-[[5-[(4-ethylphenoxy) methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl] sulfanyl]-N-[3(trifluoromethyl) phenyl] acetamide) was ranked on top, and we believe it can serve as a drug against HCV in the future, owing to experimental validation.

scholarly journals In silico identification and experimental validation of hits active against KPC-2 β-lactamase

PLoS ONE ◽  
2018 ◽  
Vol 13 (11) ◽  
pp. e0203241 ◽  
Author(s):  
Raphael Klein ◽  
Pasquale Linciano ◽  
Giuseppe Celenza ◽  
Pierangelo Bellio ◽  
Sofia Papaioannou ◽  
...  
Keyword(s):  
In Silico ◽  
Experimental Validation ◽  
In Silico Identification

scholarly journals Modulating the voltage sensor of a cardiac potassium channel shows antiarrhythmic effects

2021 ◽  
Author(s):  
Yangyang Lin ◽  
Sam Z. Grinter ◽  
Zhongju Lu ◽  
Xianjin Xu ◽  
Hong Zhan Wang ◽  
...  
Keyword(s):  
Action Potential ◽  
In Silico ◽  
Therapeutic Efficacy ◽  
Torsade De Pointes ◽  
Computational Prediction ◽  
Chemical Library ◽  
Drug Induced ◽  
Voltage Dependent ◽  
Life Threatening ◽  
Approved Drugs

AbstractCardiac arrhythmias are the most common cause of sudden cardiac death worldwide. Lengthening the ventricular action potential duration (APD) either congenitally or via pathologic or pharmacologic means, predisposes to a life-threatening ventricular arrhythmia, Torsade de Pointes. IKs, a slowly activating K+ current plays a role in action potential repolarization. In this study, we screened a chemical library in silico by docking compounds to the voltage sensing domain (VSD) of the IKs channel. Here we show that C28 specifically shifted IKs VSD activation in ventricle to more negative voltages and reversed drug-induced lengthening of APD. At the same dosage, C28 did not cause significant changes of the normal APD in either ventricle or atrium. This study provides evidence in support of a computational prediction of IKs VSD activation as a potential therapeutic approach for all forms of APD prolongation. This outcome could expand the therapeutic efficacy of a myriad of currently approved drugs that may trigger arrhythmias.Significance statementC28, identified by in silico screening, specifically facilitated voltage dependent activation of a cardiac potassium ion channel, IKs. C28 reversed drug-induced prolongation of action potentials, but minimally affected the normal action potential at the same dosage. This outcome supports a computational prediction of modulating IKs activation as a potential therapy for all forms of action potential prolongation, and could expand therapeutic efficacy of many currently approved drugs that may trigger arrhythmias.

Sign in / Sign up

Export Citation Format

Share Document