دورية أكاديمية
Bioinformatics and systems biology analysis revealed PMID26394986-Compound-10 as potential repurposable drug against covid-19.
| العنوان: | Bioinformatics and systems biology analysis revealed PMID26394986-Compound-10 as potential repurposable drug against covid-19. |
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| المؤلفون: | Nisar H; Department of Life-Sciences, University of Management and Technology, Lahore, Pakistan., Wajid B; Ibn Sina Research & Development Division, Sabz-Qalam, Lahore, Pakistan.; Department of Electrical Engineering, University of Engineering and Technology, Lahore, Pakistan., Anwar F; Mayo Hospital, Lahore, Pakistan., Ahmad A; Department of Bioinformatics, Hazara University, Mansehra, Pakistan., Javaid A; School of Biochemistry and Biotechnology, University of the Punjab, Lahore, Pakistan., Attique SA; Bioinformatics Institute, Agency for Science, Technology and Research (A(*)STAR), Singapore, Singapore., Nisar W; Department of Public Health, University of Health Sciences, Lahore, Pakistan., Saeed A; Department of Bioinformatics, Hazara University, Mansehra, Pakistan., Shahid S; Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, Pakistan., Sadaf S; School of Biochemistry and Biotechnology, University of the Punjab, Lahore, Pakistan. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Sep; Vol. 42 (15), pp. 7972-7985. Date of Electronic Publication: 2023 Aug 03. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مواضيع طبية MeSH: | Drug Repositioning*/methods , COVID-19 Drug Treatment* , Antiviral Agents*/pharmacology , Antiviral Agents*/chemistry , SARS-CoV-2*/drug effects , SARS-CoV-2*/genetics , Computational Biology*/methods , Molecular Docking Simulation* , Protein Interaction Maps*/drug effects, Humans ; Systems Biology/methods ; COVID-19/virology ; Molecular Dynamics Simulation |
| مستخلص: | The global health pandemic known as COVID-19, which stems from the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has become a significant concern worldwide. Several treatment methods exist for COVID-19; however, there is an urgent demand for previously established drugs and vaccines to effectively combat the disease. Since, discovering new drugs poses a significant challenge, making the repurposing of existing drugs can potentially reduce time and costs compared to developing entirely new drugs from scratch. The objective of this study is to identify hub genes and associated repurposed drugs targeting them. We analyzed differentially expressed genes (DEGs) by analyzing RNA-seq transcriptomic datasets and integrated with genes associated with COVID-19 present in different databases. We detected 173 Covid-19 associated genes for the construction of a protein-protein interaction (PPI) network which resulted in the identification of the top 10 hub genes/proteins (STAT1, IRF7, MX1, IRF9, ISG15, OAS3, OAS2, OAS1, IRF3, and IRF1). Hub genes were subjected to GO functional and KEGG pathway enrichment analyses, which indicated some key roles and signaling pathways that were strongly related to SARS-CoV-2 infections. We conducted drug repurposing analysis using CMap, TTD, and DrugBank databases with these 10 hub genes, leading to the identification of Piceatannol, CKD-712, and PMID26394986-Compound-10 as top-ranked candidate drugs. Finally, drug-gene interactions analysis through molecular docking and validated via molecular dynamic simulation for 80 ns suggests PMID26394986-Compound-10 as the only potential drug. Our research demonstrates how in silico analysis might produce repurposing candidates to help respond faster to new disease outbreaks.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: COVID-19; MD simulation; bioinformatics; molecular docking; repurposing |
| المشرفين على المادة: | 0 (Antiviral Agents) |
| تواريخ الأحداث: | Date Created: 20230803 Date Completed: 20240912 Latest Revision: 20240912 |
| رمز التحديث: | 20240912 |
| DOI: | 10.1080/07391102.2023.2242500 |
| PMID: | 37534820 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2023.2242500 |