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Zenodo
2025
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| Online Access: | https://doi.org/10.5281/zenodo.15324517 |
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| _version_ | 1866902055530004480 |
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| author | Biraje, Tejaswini Maruti Biraje , Shonak Sandeep Adivarekar, Ishwari Ashok Nimbalkar, Prathamesh Amar Patil, Babaso Vitthal Udugade |
| author_facet | Biraje, Tejaswini Maruti Biraje , Shonak Sandeep Adivarekar, Ishwari Ashok Nimbalkar, Prathamesh Amar Patil, Babaso Vitthal Udugade |
| contents | <p><span lang="EN-US">Osteosarcoma, a malignant bone tumor commonly affecting adolescents, continues to pose therapeutic challenges due to limited treatment options and high recurrence rates. This study investigates the Retinoblastoma protein (PDB ID: 2QDJ), a key regulator of the cell cycle, as a potential target for drug repurposing in osteosarcoma therapy. The protein structure was refined using PDB-REDO, resulting in improved stereochemical quality, which was validated using tools from the SAVES v6.0 server. Structure-based virtual screening of FDA-approved drugs was conducted using the DrugRep web server, identifying top candidates based on binding affinity. Docking analysis revealed strong interactions between the protein and ligands such as Paliperidone and Indacaterol. Further, binding site prediction using Prank Web highlighted key interacting residues. Molecular dynamics simulations performed via iMODS confirmed the structural stability and flexibility of the protein-ligand complexes. The integrated in silico approach employed in this study supports the potential of repurposing existing drugs for osteosarcoma treatment and lays the groundwork for future in vitro and in vivo investigations.</span></p> <p><span lang="EN-US"> </span></p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15324517 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Structure-Based Drug Repurposing For Osteosarcoma via Targeting the Mutant Retinoblastoma Protein (PDB ID: 2QDJ) Biraje, Tejaswini Maruti Biraje , Shonak Sandeep Adivarekar, Ishwari Ashok Nimbalkar, Prathamesh Amar Patil, Babaso Vitthal Udugade <p><span lang="EN-US">Osteosarcoma, a malignant bone tumor commonly affecting adolescents, continues to pose therapeutic challenges due to limited treatment options and high recurrence rates. This study investigates the Retinoblastoma protein (PDB ID: 2QDJ), a key regulator of the cell cycle, as a potential target for drug repurposing in osteosarcoma therapy. The protein structure was refined using PDB-REDO, resulting in improved stereochemical quality, which was validated using tools from the SAVES v6.0 server. Structure-based virtual screening of FDA-approved drugs was conducted using the DrugRep web server, identifying top candidates based on binding affinity. Docking analysis revealed strong interactions between the protein and ligands such as Paliperidone and Indacaterol. Further, binding site prediction using Prank Web highlighted key interacting residues. Molecular dynamics simulations performed via iMODS confirmed the structural stability and flexibility of the protein-ligand complexes. The integrated in silico approach employed in this study supports the potential of repurposing existing drugs for osteosarcoma treatment and lays the groundwork for future in vitro and in vivo investigations.</span></p> <p><span lang="EN-US"> </span></p> |
| title | Structure-Based Drug Repurposing For Osteosarcoma via Targeting the Mutant Retinoblastoma Protein (PDB ID: 2QDJ) |
| url | https://doi.org/10.5281/zenodo.15324517 |