Document Detail


In silico Designing and Screening of Lead Compounds to NS5-Methyltransferase of Dengue Viruses.
MedLine Citation:
PMID:  22313305     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Ribavirin and its 553 analogues have been docked with NS5-methyltransferase of Dengue viruses using Glide- HTVS and Glide-XP computational tools and the compounds have been screened based on their Glide-Gscores to identify lead ribavirin analogues that may act as inhibitors to the enzyme. Upon studying the interactions of ribavirin triphosphate (RTP) and triphosphate of lead ribavirin analogues with NS5-methyltransferase and Janus tyrosine Kinase-2 (JAK2) enzymes using molecular docking and dynamic methods, the possible mechanism by which the ribavirin causes haemolytic anaemia has been proposed. De novo RTP-analogues showing stronger affinities with NS5-methyltransferase and weaker affinities with JAK2 have been designed. The essential structural features of the de novo RTP-analogues for developing them as specific antiviral drugs against the infections due to dengue viruses have been discussed in detail.
Authors:
Dakshinamurthy Sivakumar; Thirunavukkarasu Sivaraman
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Medicinal chemistry (Shāriqah (United Arab Emirates))     Volume:  7     ISSN:  1875-6638     ISO Abbreviation:  Med Chem     Publication Date:  2011 Nov 
Date Detail:
Created Date:  2012-02-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101240303     Medline TA:  Med Chem     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  655-62     Citation Subset:  IM    
Affiliation:
Department of Bioinformatics, School of Chemical and Biotechnology, SASTRA University, Thanjavur - 613401, Tamil Nadu, India. sivaram@scbt.sastra.edu.
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