Entropic Contribution to the Linking Coefficient in Fragment Based Drug Design: A Case Study

2010 ◽  
Vol 53 (10) ◽  
pp. 4285-4289 ◽  
Author(s):  
Valentina Borsi ◽  
Vito Calderone ◽  
Marco Fragai ◽  
Claudio Luchinat ◽  
Niko Sarti
Keyword(s):  
Drug Design ◽  
Linking Coefficient ◽  
Entropic Contribution

scholarly journals Application of In Silico and HTS Approaches to Identify Nuclear Import Inhibitors for Venezuelan Equine Encephalitis Virus Capsid Protein: A Case Study

2020 ◽  
Vol 8 ◽  
Author(s):  
Sharon Shechter ◽  
David R. Thomas ◽  
David A. Jans
Keyword(s):  
Drug Design ◽  
Nuclear Import ◽  
In Silico ◽  
Venezuelan Equine Encephalitis Virus ◽  
Encephalitis Virus ◽  
Venezuelan Equine Encephalitis ◽  
Nuclear Targeting ◽  
Equine Encephalitis Virus ◽  
Screening Approaches

The development of new drugs is costly and time-consuming, with estimates of over $US1 billion and 15 years for a product to reach the market. As understanding of the molecular basis of disease improves, various approaches have been used to target specific molecular interactions in the search for effective drugs. These include high-throughput screening (HTS) for novel drug identification and computer-aided drug design (CADD) to assess the properties of putative drugs before experimental work begins. We have applied conventional HTS and CADD approaches to the problem of identifying antiviral compounds to limit infection by Venezuelan equine encephalitis virus (VEEV). Nuclear targeting of the VEEV capsid (CP) protein through interaction with the host nuclear import machinery has been shown to be essential for viral pathogenicity, with viruses incapable of this interaction being greatly attenuated. Our previous conventional HTS and in silico structure-based drug design (SBDD) screens were successful in identifying novel inhibitors of CP interaction with the host nuclear import machinery, thus providing a unique opportunity to assess the relative value of the two screening approaches directly. This focused review compares and contrasts the two screening approaches, together with the properties of the inhibitors identified, as a case study for parallel use of the two approaches to identify antivirals. The utility of SBDD screens, especially when used in parallel with traditional HTS, in identifying agents of interest to target the host–pathogen interface is highlighted.

scholarly journals Proteins with Complex Architecture as Potential Targets for Drug Design: A Case Study of Mycobacterium tuberculosis

2011 ◽  
Vol 7 (7) ◽  
pp. e1002118 ◽  
Author(s):  
Bálint Mészáros ◽  
Judit Tóth ◽  
Beáta G. Vértessy ◽  
Zsuzsanna Dosztányi ◽  
István Simon
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Drug Design ◽  
Complex Architecture

scholarly journals An Overview of Computational Approaches in Structure Based Drug Design

1970 ◽  
Vol 2 (1) ◽  
pp. 53-61 ◽  
Author(s):  
Dipali Singh ◽  
Anushree Tripathi ◽  
Gautam Kumar
Keyword(s):  
Drug Design ◽  
Computer Aided Drug Design ◽  
Structure Based Drug Design ◽  
Computational Approaches ◽  
Ras Protein ◽  
Design Structure ◽  
Drug Lead ◽  
Computer Aided ◽  
Drug Designing

Drug design is a costly and difficult process. Drug must fulfill several criteria of being active, nontoxic and bioavailable. The conventional way of synthesizing drugs is a monotonous process. But computer aided drug design is a proficient way to overcome the tedious process of conventional method. Drugs can be designed computationally by structure or target based drug designing (SBDD). This review summarizes the methods of structure based drug design, usage of related softwares and a case study that explores to find a suitable drug (lead) molecule for the mutated state of H-Ras protein in order to prevent complex formation with Raf protein.Keywords: computer aided drug design; structure based drug design; Ras-proteinDOI: http://dx.doi.org/10.3126/njb.v2i1.5680Nepal Journal of Biotechnology Jan.2012, Vol.2(1): 53-61

scholarly journals COMPUTER AIDED DRUG DESIGN: A PARADIGM SHIFT TO RATIONAL DRUG DESIGN (A CASE STUDY OF ALZHEIMER’S DRUG INTERPIRDINE FAILURE)

2020 ◽  
Vol 4 (12) ◽  
pp. 13-18
Author(s):  
Dr. Kalpana Virendra Singh ◽  
Dr. Shobha Shouche ◽  
Dr. Ramchander Merugu ◽  
Dr. Jeeven Singh Solanki
Keyword(s):  
Clinical Trials ◽  
Drug Discovery ◽  
Drug Design ◽  
Final Stage ◽  
Financial Burden ◽  
Rational Drug Design ◽  
Financial Loss ◽  
Computer Aided Drug Design ◽  
Computer Aided

Drug discovery and design is a tedious and lengthy process which takes enormous time, andwhen this process reaches it’s final stage that is the final stage of clinical trials 90% of thepromising drug candidates fail levying a huge financial burden of around $2-3bn on thedeveloper company. The drug failure not only incurs a financial loss to the company, but alsosmashes the hopes of the patients and families waiting for the successful approval of the drug.The scenario is even complicated when it comes to the drug approval for diseases likeAlzheimer’s. Computer aided drug design may help in the drug discovery process by slashingthe time required for searching the potential drug target through computer aided software andprograms. However the key to the success of the drug still lies in the understanding of themechanism of the cause of disease and prognosis. Computer aided drug design help in theselection and modification of leads out of number of hits available. The present study dealswith a case study of Intepridine an ambitious Axovant drug molecule which failed in the finalphase of clinical trials and was withdrawn from the market by Axovant the developer pharmacompany.

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