Synthesis and biological evaluation of novel antiviral agents as protein–protein interaction inhibitors

Ferro, Stefania; Luca, Laura De; Morreale, Francesca; Christ, Frauke; Debyser, Zeger; Gitto, Rosaria; Chimirri, Alba

doi:10.3109/14756366.2013.766609

Cited by 9 publications

(2 citation statements)

References 30 publications

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“…As a continuation of our previous studies on anti‐HIV agents and in particular on HIV‐IN enzyme inhibitors,,, herein we report the results of a research on PPIIs.…”

Section: Resultsmentioning

confidence: 87%

Rational Design, Synthesis and Evaluation of Coumarin Derivatives as Protein‐protein Interaction Inhibitors

Luca

Agharbaoui

Gitto

et al. 2016

Molecular Informatics

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Herein we describe the design and synthesis of a new series of coumarin derivatives searching for novel HIV-1 integrase (IN) allosteric inhibitors. All new obtained compounds were tested in order to evaluate their ability to inhibit the interaction between the HIV-1 IN enzyme and the nuclear protein lens epithelium growth factor LEDGF/p75. A combined approach of docking and molecular dynamic simulations has been applied to clarify the activity of the new compounds. Specifically, the binding free energies by using the method of molecular mechanics-generalized Born surface area (MM-GBSA) was calculated, whereas hydrogen bond occupancies were monitored throughout simulations methods.

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“…As a continuation of our previous studies on anti‐HIV agents and in particular on HIV‐IN enzyme inhibitors,,, herein we report the results of a research on PPIIs.…”

Section: Resultsmentioning

confidence: 87%

Rational Design, Synthesis and Evaluation of Coumarin Derivatives as Protein‐protein Interaction Inhibitors

Luca

Agharbaoui

Gitto

et al. 2016

Molecular Informatics

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“…Compound, (43) (IC 50 = 0.4 mM) was highly potent 119 . Hassam and coworkers report and assessed cylopropyl indole analogue as HIV non-nucleoside reverse transcriptase analogue.…”

Section: Fig 4: Anti-malarial Activity Of Indole Derivativesmentioning

confidence: 99%

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2020

IJPSR

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Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods

Yan

2017

Mol. Inf.

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HIV-1 integrase (IN) is a promising target for anti-AIDS therapy, and LEDGF/p75 is proved to enhance the HIV-1 integrase strand transfer activity in vitro. Blocking the interaction between IN and LEDGF/p75 is an effective way to inhibit HIV replication infection. In this work, 274 LEDGF/p75-IN inhibitors were collected as the dataset. Support Vector Machine (SVM), Decision Tree (DT), Function Tree (FT) and Random Forest (RF) were applied to build several computational models for predicting whether a compound is an active or weakly active LEDGF/p75-IN inhibitor. Each compound is represented by MACCS fingerprints and CORINA Symphony descriptors. The prediction accuracies for the test sets of all the models are over 70 %. The best model Model 3B built by FT obtained a prediction accuracy and a Matthews Correlation Coefficient (MCC) of 81.08 % and 0.62 on test set, respectively. We found that the hydrogen bond and hydrophobic interactions are important for the bioactivity of an inhibitor.

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Synthesis and biological evaluation of novel antiviral agents as protein–protein interaction inhibitors

Cited by 9 publications

References 30 publications

Rational Design, Synthesis and Evaluation of Coumarin Derivatives as Protein‐protein Interaction Inhibitors

Rational Design, Synthesis and Evaluation of Coumarin Derivatives as Protein‐protein Interaction Inhibitors

Untitled

Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods

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