دورية أكاديمية
Identification of a Potential Zika Virus Inhibitor Targeting NS5 Methyltransferase Using Virtual Screening and Molecular Dynamics Simulations.
| العنوان: | Identification of a Potential Zika Virus Inhibitor Targeting NS5 Methyltransferase Using Virtual Screening and Molecular Dynamics Simulations. |
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| المؤلفون: | Santos FRS; Laboratório de Microbiologia Médica , Universidade Federal de São João Del-Rei , Divinópolis , Minas Gerais , Brasil., Lima WG; Departamento de Produtos Farmacêuticos, Faculdade de Farmácia , Universidade Federal de Minas Gerais , Belo Horizonte , Minas Gerais , Brasil., Maia EHB; Laboratório de Quı́mica Farmacêutica Medicinal , Universidade Federal de São João Del-Rei , Minas Gerais , Divinópolis , Brasil., Assis LC; Laboratório de Quı́mica Farmacêutica Medicinal , Universidade Federal de São João Del-Rei , Minas Gerais , Divinópolis , Brasil., Davyt D; Departamento de Quı́mica Orgánica , Universidad de la República , Montevideo , Uruguay., Taranto AG; Laboratório de Quı́mica Farmacêutica Medicinal , Universidade Federal de São João Del-Rei , Minas Gerais , Divinópolis , Brasil., Ferreira JMS; Laboratório de Microbiologia Médica , Universidade Federal de São João Del-Rei , Divinópolis , Minas Gerais , Brasil. |
| المصدر: | Journal of chemical information and modeling [J Chem Inf Model] 2020 Feb 24; Vol. 60 (2), pp. 562-568. Date of Electronic Publication: 2020 Feb 07. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Washington, D.C. : American Chemical Society, c2005- |
| مواضيع طبية MeSH: | Molecular Dynamics Simulation*, Antiviral Agents/*pharmacology , Methyltransferases/*antagonists & inhibitors , Zika Virus/*drug effects , Zika Virus/*enzymology, Antiviral Agents/chemistry ; Antiviral Agents/metabolism ; Binding Sites ; Databases, Pharmaceutical ; Drug Evaluation, Preclinical ; Hydrogen Bonding ; Methyltransferases/chemistry ; Methyltransferases/metabolism ; Molecular Docking Simulation ; Protein Conformation ; User-Computer Interface |
| مستخلص: | The NS5 methyltransferase (MTase) has been reported as an attractive molecular target for antivirals discovery against the Zika virus (ZIKV). Here, we report structure-based virtual screening of 42 390 structures from the Development Therapeutics Program (DTP) AIDS Antiviral Screen Database. Among the docked compounds, ZINC1652386 stood out due to its high affinity for MTase in comparison to the cocrystallized ligand MS2042, which interacts with the Asp146 residue in the MTase binding site by hydrogen bonding. Subsequent molecular dynamics simulations predicted that this compound forms a stable complex with MTase within 50 ns. Thus, ZINC1652386 may represent a promising ZIKV methyltransferase inhibitor. |
| المشرفين على المادة: | 0 (Antiviral Agents) EC 2.1.1.- (Methyltransferases) |
| تواريخ الأحداث: | Date Created: 20200128 Date Completed: 20210412 Latest Revision: 20210412 |
| رمز التحديث: | 20221213 |
| DOI: | 10.1021/acs.jcim.9b00809 |
| PMID: | 31985225 |
| قاعدة البيانات: | MEDLINE |
Find this issue from the American Chemical Society | تدمد: | 1549-960X |
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| DOI: | 10.1021/acs.jcim.9b00809 |