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The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A

Vaidehi, Nagarajan and Goddard, William A., III (1997) The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A. Proceedings of the National Academy of Sciences of the United States of America, 94 (6). pp. 2466-2471. ISSN 0027-8424. PMCID PMC20111. doi:10.1073/pnas.94.6.2466.

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Development of effective drugs against the rhinovirus (HRV) responsible for the common cold remains a challenge because there are over 100 serotypes. This process could be significantly aided by an understanding of the atomistic mechanism by which such drugs work. We suggest that the most effective drugs against HRV-1A act by stiffening the pentamer channel of the viral coat through which the RNA is released, preventing the steps leading to uncoating. Using molecular dynamics methods we tested this Pentamer Channel Stiffening Model (PCSM) by examining the changes in strain energy associated with opening the pentamer channel through which the RNA is released. We find that the PCSM strain correlates well with the effectiveness of the WIN (Sterling–Winthrop) drugs for HRV-1A. To illustrate the use of the PCSM to predict new drugs and to prioritize experimental tests, we tested three modifications of the WIN drugs that are predicted to be nearly as effective (for HRV-1A) as the best current drug.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1997 The National Academy of Sciences. Accepted December 23, 1996. The research was funded by the U.S. Department of Energy– Biological and Chemical Technologies Research. The facilities of the Materials and Process Simulation Center are also supported by grants from National Science Foundation (CHE 95-22179 and ASC 92-100368), Chevron Petroleum Technology, Asahi Chemical, Aramco, Owens-Corning, Asahi Glass, Chevron Chemical Co., Chevron Research and Technology Co., Hercules, Avery Dennison, BP Chemical, and the Beckman Institute. Some of these calculations were carried out on the National Science Foundation Supercomputing Center at Illinois and on the Jet Propulsion Laboratory CRAY T3D.
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
NSFCHE 95-22179
NSFASC 92-100368
Chevron Petroleum TechnologyUNSPECIFIED
Chevron Chemical CoUNSPECIFIED
Chevron Research and Technology Co.UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:6
PubMed Central ID:PMC20111
Record Number:CaltechAUTHORS:20141202-110010303
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Official Citation:Vaidehi, N., & Goddard, W. A. (1997). The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A. Proceedings of the National Academy of Sciences, 94(6), 2466-2471.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:52266
Deposited On:03 Dec 2014 20:31
Last Modified:10 Nov 2021 19:23

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