دورية أكاديمية
In-silico screening and identification of potential drug-like compounds for dengue-associated thrombocytopenia from Carica papaya leaf extracts.
| العنوان: | In-silico screening and identification of potential drug-like compounds for dengue-associated thrombocytopenia from Carica papaya leaf extracts. |
|---|---|
| المؤلفون: | Banjan B; Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University), Mangalore, India., Krishnan D; Centre for Systems Biology and Molecular Medicine, Yenepoya Research Centre, Yenepoya (Deemed to Be University), Mangalore, India., Koshy AJ; Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University), Mangalore, India., Soman S; Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University), Mangalore, India., Leelamma A; Department of Biochemistry, NSS College, Nilamel, Kollam, Kerala, India., Raju R; Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University), Mangalore, India., Revikumar A; Centre for Integrative Omics Data Science, Yenepoya (Deemed to be University), Mangalore, India. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Jul; Vol. 42 (11), pp. 5963-5981. Date of Electronic Publication: 2023 Jul 02. |
| 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: | Carica*/chemistry , Molecular Docking Simulation* , Thrombocytopenia*/drug therapy , Plant Extracts*/chemistry , Plant Extracts*/pharmacology , Plant Leaves*/chemistry , Molecular Dynamics Simulation* , Dengue*/drug therapy , Dengue*/virology, Humans ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism ; Viral Nonstructural Proteins/antagonists & inhibitors ; Protein Binding ; Dengue Virus/drug effects ; Toll-Like Receptor 4/metabolism ; Computer Simulation ; Binding Sites ; Phytochemicals/pharmacology ; Phytochemicals/chemistry |
| مستخلص: | Dengue virus is a mosquito-borne pathogen that causes a variety of illnesses ranging from mild fever to severe and fatal dengue haemorrhagic fever or dengue shock syndrome. One of the major clinical manifestations of severe dengue infection is thrombocytopenia. The dengue non-structural protein 1 (NS1) is the primary protein that stimulates immune cells via toll-like receptor 4 (TLR4), induces platelets, and promotes aggregation, which could result in thrombocytopenia. The leaf extracts of Carica papaya seem to have therapeutic benefits in managing thrombocytopenia associated with dengue. The present study focuses on understanding the underlying mechanism of the use of papaya leaf extracts in treating thrombocytopenia. We have identified 124 phytocompounds that are present in the papaya leaf extract. The pharmacokinetics, molecular docking, binding free energy calculations, and molecular dynamic simulations were performed to investigate the drug-like properties, binding affinities, and interaction of phytocompounds with NS1 protein as well as the interactions of NS1 with TLR4. Three phytocompounds were found to bind with the ASN130, a crucial amino acid residue in the active site of the NS1 protein. Thus, we conclude that Rutin, Myricetin 3-rhamnoside, or Kaempferol 3-(2''-rhamnosylrutinoside) may serve as promising molecules by ameliorating thrombocytopenia in dengue-infected patients by interfering the interaction of NS1 with TLR4. These molecules can serve as drugs in the management of dengue-associated thrombocytopenia after verifying their effectiveness and assessing the drug potency, through additional in-vitro assays.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: Dengue virus; carica papaya; non-structural protein 1; phytocompounds; thrombocytopenia |
| المشرفين على المادة: | 0 (Plant Extracts) 0 (Viral Nonstructural Proteins) 0 (Toll-Like Receptor 4) 0 (Phytochemicals) |
| تواريخ الأحداث: | Date Created: 20230703 Date Completed: 20240613 Latest Revision: 20240613 |
| رمز التحديث: | 20240614 |
| DOI: | 10.1080/07391102.2023.2230293 |
| PMID: | 37394810 |
| قاعدة البيانات: | MEDLINE |
PDF full text from Publisher 
Full Text Finder | تدمد: | 1538-0254 |
|---|---|
| DOI: | 10.1080/07391102.2023.2230293 |