In silico investigation of antiviral phytochemicals as potential drugs against nonstructural proteins of dengue virus 4

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dc.contributor.authorIqra Qaddir
dc.date.accessioned2018-03-13T07:29:12Z
dc.date.available2018-03-13T07:29:12Z
dc.date.issued2017
dc.descriptionSupervised by: Dr. Nouman Rasoolen_US
dc.description.abstractComputer aided drug design getting interest and increase the knowledge about biological processes and protein-ligand interactions. CADD helped to scientist to discover new potential drugs against different pathologies in humans. Computer aided techniques have been used for the treatment of viral disease. This study aimsat in silico drug development for Non-structural protein 4B (NS4B) and NS1 from dengue virus 4 (DEN4).The phytochemicals from 5 different medicinal plants Silybummarianum, Tanacetumparthenium, Aloe vera, Fumariaindica and Erythrina variegatewere selected for docking with DEN4-NS4B and DEN4-NS1. The compounds of Spiropyrazolopyridonenamed as four drugs has been also used for the inhibition of viral proteins. Theseplants are produce in climate of Pakistanand Indiaand have been used in treatment of various pathologies in human for a long period of time. In this study the molecular modeling has been performed for the generation of tertiary structure of 2 selected viral proteins DEN4-NS4B and DEN4-NS1 by using Modeller 9.7. After modeling the energy minimization and neutralization and dynamics simulations of these proteins has been done by Gromacs. Present study selected 275 phytochemicals from the five medicinal plants and docked with viral proteins (DEN4-NS4B and DEN4-NS1). The pharmaceutical properties of all phytochemicals has been analyzed through a tool (Swiss Admet).From 275 phytochemicals 29 were selected which showed novel anti-dengue activity. The four drugs of Spiropyrazolopyridone docked with DEN4-NS4B and DEN4-NS1 and analyzed that drug-III more effective against viral diseases. A total no of 104 analogs of drug-III obtained from PubChem database and selected 7 on the basis of drug like properties. The selected analogs docked with DEN4-NS4B and DEN4-NS1and 2 showed highest binding affinity.en_US
dc.identifier.urihttps://escholar.umt.edu.pk/handle/123456789/2848
dc.language.isoenen_US
dc.publisherUniversity of Management and Technology Lahoreen_US
dc.subjectComputer aided drugen_US
dc.subjectSilybummarianumen_US
dc.subjectTanacetumpartheniumen_US
dc.subjectMS Thesisen_US
dc.titleIn silico investigation of antiviral phytochemicals as potential drugs against nonstructural proteins of dengue virus 4en_US
dc.titleIn silico investigation of antiviral phytochemicals as potential drugs against nonstructural proteins of dengue virus 4en_us
dc.typeThesisen_US
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