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In-silico discovery of common molecular signatures for which SARS-CoV-2 infections and lung diseases stimulate each other, and drug repurposing.
Alamin, Muhammad Habibulla; Rahaman, Md Matiur; Ferdousi, Farzana; Sarker, Arnob; Ali, Md Ahad; Hossen, Md Bayazid; Sarker, Bandhan; Kumar, Nishith; Mollah, Md Nurul Haque.
Afiliación
  • Alamin MH; Faculty of Science, Department of Statistics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh.
  • Rahaman MM; Faculty of Science, Department of Statistics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh.
  • Ferdousi F; Zhejiang University-University of Edinburgh Institute, Zhejiang University School of Medicine, Zhejiang University, Haining, P. R. China.
  • Sarker A; Faculty of Science, Department of Statistics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh.
  • Ali MA; Faculty of Science, Department of Biochemistry and Molecular Biology, University of Rajshahi, Rajshahi, Bangladesh.
  • Hossen MB; Faculty of Science, Department of Statistics, Bioinformatics Laboratory (Dry), University of Rajshahi, Rajshahi, Bangladesh.
  • Sarker B; Faculty of Science, Department of Statistics, Bioinformatics Laboratory (Dry), University of Rajshahi, Rajshahi, Bangladesh.
  • Kumar N; Faculty of Science, Department of Chemistry, University of Rajshahi, Rajshahi, Bangladesh.
  • Mollah MNH; Faculty of Science, Department of Statistics, Bioinformatics Laboratory (Dry), University of Rajshahi, Rajshahi, Bangladesh.
PLoS One ; 19(7): e0304425, 2024.
Article en En | MEDLINE | ID: mdl-39024368
ABSTRACT
COVID-19 caused by SARS-CoV-2 is a global health issue. It is yet a severe risk factor to the patients, who are also suffering from one or more chronic diseases including different lung diseases. In this study, we explored common molecular signatures for which SARS-CoV-2 infections and different lung diseases stimulate each other, and associated candidate drug molecules. We identified both SARS-CoV-2 infections and different lung diseases (Asthma, Tuberculosis, Cystic Fibrosis, Pneumonia, Emphysema, Bronchitis, IPF, ILD, and COPD) causing top-ranked 11 shared genes (STAT1, TLR4, CXCL10, CCL2, JUN, DDX58, IRF7, ICAM1, MX2, IRF9 and ISG15) as the hub of the shared differentially expressed genes (hub-sDEGs). The gene ontology (GO) and pathway enrichment analyses of hub-sDEGs revealed some crucial common pathogenetic processes of SARS-CoV-2 infections and different lung diseases. The regulatory network analysis of hub-sDEGs detected top-ranked 6 TFs proteins and 6 micro RNAs as the key transcriptional and post-transcriptional regulatory factors of hub-sDEGs, respectively. Then we proposed hub-sDEGs guided top-ranked three repurposable drug molecules (Entrectinib, Imatinib, and Nilotinib), for the treatment against COVID-19 with different lung diseases. This recommendation is based on the results obtained from molecular docking analysis using the AutoDock Vina and GLIDE module of Schrödinger. The selected drug molecules were optimized through density functional theory (DFT) and observing their good chemical stability. Finally, we explored the binding stability of the highest-ranked receptor protein RELA with top-ordered three drugs (Entrectinib, Imatinib, and Nilotinib) through 100 ns molecular dynamic (MD) simulations with YASARA and Desmond module of Schrödinger and observed their consistent performance. Therefore, the findings of this study might be useful resources for the diagnosis and therapies of COVID-19 patients who are also suffering from one or more lung diseases.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Reposicionamiento de Medicamentos / SARS-CoV-2 / COVID-19 / Tratamiento Farmacológico de COVID-19 / Enfermedades Pulmonares Límite: Humans Idioma: En Revista: PLoS One Asunto de la revista: CIENCIA / MEDICINA Año: 2024 Tipo del documento: Article País de afiliación: Bangladesh Pais de publicación: Estados Unidos

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Reposicionamiento de Medicamentos / SARS-CoV-2 / COVID-19 / Tratamiento Farmacológico de COVID-19 / Enfermedades Pulmonares Límite: Humans Idioma: En Revista: PLoS One Asunto de la revista: CIENCIA / MEDICINA Año: 2024 Tipo del documento: Article País de afiliación: Bangladesh Pais de publicación: Estados Unidos