Discovery of small molecule inhibitors targeting the SUMO–SIM interaction using a protein interface consensus approach

MedChemComm ◽  
2014 ◽  
Vol 5 (6) ◽  
pp. 783-786 ◽  
Author(s):  
Arnout R. D. Voet ◽  
Akihiro Ito ◽  
Mikako Hirohama ◽  
Seiji Matsuoka ◽  
Naoya Tochio ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Protein Interactions ◽  
Small Molecule Inhibitors ◽  
Protein Interface ◽  
Consensus Approach ◽  
Screening Approach ◽  
Peptidic Inhibitors ◽  
Virtual Screening Approach

We present a virtual screening approach incorporating the consensus of protein interactions that led to the discovery of non-peptidic inhibitors.

scholarly journals Toward the Discovery of a Novel Class of YAP–TEAD Interaction Inhibitors by Virtual Screening Approach Targeting YAP–TEAD Protein–Protein Interface

Cancers ◽  
2018 ◽  
Vol 10 (5) ◽  
pp. 140 ◽  
Author(s):  
Floriane Gibault ◽  
Mathilde Coevoet ◽  
Manon Sturbaut ◽  
Amaury Farce ◽  
Nicolas Renault ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Protein Interface ◽  
Screening Approach ◽  
Virtual Screening Approach

Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein–protein interactions

2013 ◽  
Vol 49 (76) ◽  
pp. 8468 ◽  
Author(s):  
Philipp Thiel ◽  
Lars Röglin ◽  
Nicole Meissner ◽  
Sven Hennig ◽  
Oliver Kohlbacher ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Protein Interactions ◽  
Experimental Validation ◽  
Small Molecule Inhibitors ◽  
Protein Protein Interactions

Discovery of Novel Small Molecule Inhibitors of Dengue Viral NS2B-NS3 Protease Using Virtual Screening and Scaffold Hopping

2012 ◽  
Vol 55 (14) ◽  
pp. 6278-6293 ◽  
Author(s):  
Jing Deng ◽  
Ning Li ◽  
Hongchuan Liu ◽  
Zhili Zuo ◽  
Oi Wah Liew ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Scaffold Hopping ◽  
Ns3 Protease

Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23202-23209 ◽  
Author(s):  
Ruijuan Li ◽  
Xiaolin Su ◽  
Zheng Chen ◽  
Wanxu Huang ◽  
Yali Wang ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Virtual Screening ◽  
Chemical Modification ◽  
Low Molecular Weight ◽  
Screening Approach ◽  
P21 Activated Kinase ◽  
Virtual Screening Approach

Novel PAK4 inhibitors were discovered using structure-based virtual screening approach for further chemical modification.

scholarly journals Identification of novel small molecule inhibitors of adenovirus gene transfer using a high throughput screening approach

2013 ◽  
Vol 170 (1) ◽  
pp. 132-140 ◽  
Author(s):  
Margaret R. Duffy ◽  
Alan L. Parker ◽  
Eric R. Kalkman ◽  
Katie White ◽  
Dmytro Kovalskyy ◽  
...  
Keyword(s):  
Gene Transfer ◽  
Small Molecule ◽  
High Throughput ◽  
High Throughput Screening ◽  
Small Molecule Inhibitors ◽  
Screening Approach

scholarly journals Identification of Previously Unrecognized Antiestrogenic Chemicals Using a Novel Virtual Screening Approach

2006 ◽  
Vol 19 (12) ◽  
pp. 1595-1601 ◽  
Author(s):  
Ching Y. Wang ◽  
Ni Ai ◽  
Sonia Arora ◽  
Karthigeyan Nagarajan ◽  
Randy Zauhar ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Screening Approach ◽  
Virtual Screening Approach

Elucidating Protein-protein Interactions Through Computational Approaches and Designing Small Molecule Inhibitors Against them for Various Diseases

2018 ◽  
Vol 18 (20) ◽  
pp. 1719-1736 ◽  
Author(s):  
Sharanya Sarkar ◽  
Khushboo Gulati ◽  
Manikyaprabhu Kairamkonda ◽  
Amit Mishra ◽  
Krishna Mohan Poluri
Keyword(s):  
Small Molecule ◽  
Protein Interactions ◽  
Small Molecule Inhibitors ◽  
Computational Techniques ◽  
Protein Protein Interactions ◽  
Computational Tools ◽  
Computational Approaches ◽  
Protein Protein Interaction ◽  
Wide Range ◽  
Therapeutic Measures

Background: To carry out wide range of cellular functionalities, proteins often associate with one or more proteins in a phenomenon known as Protein-Protein Interaction (PPI). Experimental and computational approaches were applied on PPIs in order to determine the interacting partners, and also to understand how an abnormality in such interactions can become the principle cause of a disease. Objective: This review aims to elucidate the case studies where PPIs involved in various human diseases have been proven or validated with computational techniques, and also to elucidate how small molecule inhibitors of PPIs have been designed computationally to act as effective therapeutic measures against certain diseases. Results: Computational techniques to predict PPIs are emerging rapidly in the modern day. They not only help in predicting new PPIs, but also generate outputs that substantiate the experimentally determined results. Moreover, computation has aided in the designing of novel inhibitor molecules disrupting the PPIs. Some of them are already being tested in the clinical trials. Conclusion: This review delineated the classification of computational tools that are essential to investigate PPIs. Furthermore, the review shed light on how indispensable computational tools have become in the field of medicine to analyze the interaction networks and to design novel inhibitors efficiently against dreadful diseases in a shorter time span.

Identification of Novel Antitubulin Agents by Using a Virtual Screening Approach Based on a 7-Point Pharmacophore Model of the Tubulin Colchi-Site

2011 ◽  
Vol 78 (6) ◽  
pp. 913-922 ◽  
Author(s):  
Alberto Massarotti ◽  
Sewan Theeramunkong ◽  
Ornella Mesenzani ◽  
Antonio Caldarelli ◽  
Armando A. Genazzani ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Pharmacophore Model ◽  
Screening Approach ◽  
Virtual Screening Approach
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