Zika Virus Targeting by Screening Inhibitors against NS2B/NS3 Protease
Autor: | Mohammad Sarwar Jamal, Fawzi Faisal Bokhari, Othman A. S. Baothman, Hani Choudhry, Mohammad Amjad Kamal, Faisal A. Alzahrani, Asma Alghamdi, Mazin A. Zamzami, Wesam H. Abdulaal, Mohiuddin Khan Warsi, Nawal Helmi, Mustafa Zeyadi, Mohammed A. Hassan, Muhammed A Bakhrebah, Ashraf Ali, Bushra S. Jarullah |
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Jazyk: | angličtina |
Rok vydání: | 2019 |
Předmět: |
0301 basic medicine
Article Subject medicine.drug_class medicine.medical_treatment lcsh:Medicine Viral Nonstructural Proteins Antiviral Agents General Biochemistry Genetics and Molecular Biology Zika virus 03 medical and health sciences Viral Proteins 0302 clinical medicine Drug Discovery medicine 030212 general & internal medicine Amino Acids Virtual screening NS3 Protease General Immunology and Microbiology biology Drug discovery Serine Endopeptidases lcsh:R General Medicine Zika Virus biology.organism_classification Virology Molecular Docking Simulation Flavivirus 030104 developmental biology Viral replication Antiviral drug Hydrophobic and Hydrophilic Interactions Peptide Hydrolases Protein Binding Research Article |
Zdroj: | BioMed Research International, Vol 2019 (2019) BioMed Research International |
ISSN: | 2314-6141 2314-6133 |
Popis: | Zika flavivirus is suspected to cause Guillain-Barre syndrome in adults and microcephaly, along with other congenital abnormalities in infants. Presently, no vaccines or therapeutics are available. Here, we report novel compounds identified by high-throughput virtual screening of Maybridge chemical database and molecular docking studies. We selected viral enzyme NS2B/NS3 serine protease as the therapeutic target because of its important role in viral replication. We selected seven potential compounds as antiviral drug candidates because of their high GOLD fitness score, high AutoDock Vina score, or X-Score binding energy and analyzed the strength of molecular interactions between the active site amino acids and selected compounds. Our study also provides a foundation for similar studies for the search of novel therapeutics against Zika virus. |
Databáze: | OpenAIRE |
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