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In silico identification of antiviral compounds for the treatment of chikungunya virus infection:qsar modelling and md simulation analysis

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Medicine in Novel Technology and Devices 2024年第2期22卷 102-114页

作者： Hayder M Abdulhamza Muthanna S.Farhan Sara.S Hassan hany Aqeel Al-Hussainy Amjad Ibrahim Oriabi Department of Pharmacy Kut University CollegeAlkutWasit52001Iraq Department of Pharmaceutical Chemistry College of PharmacyUniversity of BaghdadBaghdadIraq Al-Manara College for Medical Sciences Department of PharmacyIraq Department of Pharmacy Hilla University CollegeBabylonIraq dr hany akeel institute Iraqi Medical Research CenterBaghdad10001Iraq

Chikungunya virus(CHIKV),transmitted by arthropods,has gained global recognition for its impact on public *** has expanded globally,including Africa,Asia,and the Indian subcontinent,and has a helicase protein in its genome that is crucial for its ***,the study targeted the helicase protein of CHIKV with 745 antiviral compounds using an ML-based QSAR model and molecular *** binders(5279172,78161839,6474310,and 5330286)were selected for MD simulation based on the control(Silvestrol).All compounds had the highest binding scores,with 78161839 showing the most consistent RMSD and the least conformational variation,indicating high *** also showed the lowest binding free energy(ΔG¼31.31 kcal/mol),indicating energetically favourable *** and FEL also depicted the stable complex confirmation of the protein and 78161839 complex during the 100 ns ***,this study aimed to identify helicase function antiviral binders that could be experimentally tested for treating CHIKV.

关键词： Chikungunya virus Machine learning based QSAR Molecular dynamic solution Helicase

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Heat shock reduces HCV replication via regulation of ribosomal L22 in Alu-RNA molecule dependent manner

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Hepatoma Research 2018年第8期4卷 21-30页

作者： Hamada Farghaly Adel A.Guirgis hany Khalil Department of Molecular Biology Genetic Engineering and Biotechnology Research InstituteUniversity of Sadat CitySadat City 79Egypt

Aim: Hepatitis C virus (HCV) infection is a global health problem that affects more than 180 million people worldwide. HCV is associated with several hepatic and other hepatic disorders including malignancies. HCV is a small enveloped positive-single strand RNA virus that belongs to Hepacivirus in the family Flaviviridae. Here we aim to provide a new therapeutic strategy via treatment of infected HepG2 cells with heat shock (HS). Methods: The potential inhibitory effect of HS on HCV replication was assessed by the relative gene expression of NS5A and its corresponding protein by flowcytometry which has been additionally used to monitor other cellular factors. Results: HS treatment of infected HepG2 cells has the ability to disturb HCV replication possibly via stimulation of the Alu non-coding element which inhibits gene expression of ribosomal L22. Ribosomal protein L22 (RPl22) is one of the abundant RNA-binding proteins that are known to facilitate synthesis and translation of viral RNA and to participate in balancing the protein components of the ribosome itself. Conclusion: HS treatment of infected cells leads to up-regulation of long RNA-Alu molecule that regulates the expression of RPL22 and subsequently reduces HCV replication in HepG2 cells.

关键词： Hepatitis C virus Alu non-coding gene heat shock treatment

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