scholarly journals Bacterial Transcription Inhibitor of RNA Polymerase Holoenzyme Formation by Structure-Based Drug Design: From in Silico Screening to Validation

2015 ◽  
Vol 2 (1) ◽  
pp. 39-46 ◽  
Author(s):  
Cong Ma ◽  
Xiao Yang ◽  
Peter J. Lewis
Keyword(s):  
Drug Design ◽  
Rna Polymerase ◽  
In Silico ◽  
In Silico Screening ◽  
Structure Based Drug Design ◽  
Bacterial Transcription ◽  
Transcription Inhibitor ◽  
Rna Polymerase Holoenzyme

scholarly journals Re-Designing Hazardous Chemicals with Target-Specific Toxicities by Learning from Structure-Based Drug Design

2018 ◽  
Author(s):  
Traci Clymer ◽  
Vanessa Vargas ◽  
Eric Corcoran ◽  
Robin Kleinberg ◽  
Jakub Kostal
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Adverse Effects ◽  
Environmental Health ◽  
In Silico ◽  
Adverse Outcomes ◽  
Design Stage ◽  
Hazardous Chemicals ◽  
Structure Based Drug Design ◽  
Computational Drug Discovery

Chemicals are the basis of our society and economy, yet many existing chemicals are known to have unintended adverse effects on human and environmental health. Testing all existing and new chemicals on animals is both economically and ethically unfeasible. In this paper, a new in silico framework is presented that affords redesign of existing hazardous chemicals in commerce based on specific molecular initiating events in their adverse outcomes pathways. Our approach is based on a successful methodology implemented in computational drug discovery, and promises to dramatically lower costs associated with new chemical development by synergistically addressing chemical function and safety at the design stage. <br>

scholarly journals Structure-Based Drug Design Targeting a Subunit Interaction of Influenza Virus RNA Polymerase

2010 ◽  
Vol 52 (6) ◽  
pp. 271-278
Author(s):  
Kanako SUGIYAMA ◽  
Eiji OBAYASHI ◽  
Hisashi YOSHIDA ◽  
Sam-Yong PARK
Keyword(s):  
Influenza Virus ◽  
Drug Design ◽  
Rna Polymerase ◽  
Subunit Interaction ◽  
Structure Based Drug Design ◽  
Virus Rna ◽  
A Subunit

New Developments and Applications of Docking and High-Throughput Docking for Drug Design and in silico Screening

2006 ◽  
Vol 2 (1) ◽  
pp. 83-91 ◽  
Author(s):  
Philippe Ferrara ◽  
John Priestle ◽  
Eric Vangrevelinghe ◽  
Edgar Jacoby
Keyword(s):  
Drug Design ◽  
High Throughput ◽  
In Silico ◽  
In Silico Screening ◽  
New Developments

scholarly journals Identification of SENP1 inhibitors through in silico screening and rational drug design

2016 ◽  
Vol 122 ◽  
pp. 178-184 ◽  
Author(s):  
Yaxue Zhao ◽  
Zhongli Wang ◽  
Jianchen Zhang ◽  
Huchen Zhou
Keyword(s):  
Drug Design ◽  
In Silico ◽  
Rational Drug Design ◽  
In Silico Screening ◽  
Rational Drug

scholarly journals In Vitro Activities of Different Inhibitors of Bacterial Transcription against Staphylococcus epidermidis Biofilm

2007 ◽  
Vol 51 (9) ◽  
pp. 3117-3121 ◽  
Author(s):  
Philippe Villain-Guillot ◽  
Maxime Gualtieri ◽  
Lionel Bastide ◽  
Jean-Paul Leonetti
Keyword(s):  
Rna Polymerase ◽  
Structural Properties ◽  
Medical Devices ◽  
Nosocomial Infections ◽  
Staphylococcus Epidermidis ◽  
Antibacterial Agents ◽  
Transcription Inhibitors ◽  
Bacterial Transcription ◽  
Transcription Inhibitor

ABSTRACT Staphylococcus epidermidis is a major cause of nosocomial infections because of its ability to form biofilms on the surface of medical devices. Only a few antibacterial agents are relatively active against biofilms, and rifampin, a transcription inhibitor, ranks among the most effective molecules against biofilm-related infections. Whether this efficacy is due to advantageous structural properties of rifampin or to the fact that the RNA polymerase is a favorable target remains unclear. In an attempt to answer this question, we investigated the action of different transcription inhibitors against S. epidermidis biofilm, including the newest synthetic transcription inhibitors. This comparison suggests that most of the antibiotics that target the RNA polymerase are active on S. epidermidis biofilms at concentrations close to their MICs. One of these compounds, CBR703, despite its high MIC ranks among the best antibiotics to eradicate biofilm-embedded bacteria.

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