Targeting programmed death ligand 1 for anticancer therapy using computational drug repurposing and molecular simulations
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| Publicat a: | Scientific Reports (Nature Publisher Group) vol. 15, no. 1 (2025), p. 28742-28754 |
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| Altres autors: | , , , |
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Nature Publishing Group
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| Accés en línia: | Citation/Abstract Full Text Full Text - PDF |
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| 022 | |a 2045-2322 | ||
| 024 | 7 | |a 10.1038/s41598-025-14503-0 |2 doi | |
| 035 | |a 3237115919 | ||
| 045 | 2 | |b d20250101 |b d20251231 | |
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| 100 | 1 | |a Khan, Mohd Shahnawaz |u Department of Biochemistry, College of Science, King Saud University, Riyadh, Kingdom of Saudi Arabia (ROR: https://ror.org/02f81g417) (GRID: grid.56302.32) (ISNI: 0000 0004 1773 5396) | |
| 245 | 1 | |a Targeting programmed death ligand 1 for anticancer therapy using computational drug repurposing and molecular simulations | |
| 260 | |b Nature Publishing Group |c 2025 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a Discovering new drug candidates for complex diseases like cancer is a significant challenge in modern drug discovery. Drug repurposing provides a cost-effective and time-efficient strategy to identify existing drugs for novel therapeutic targets. Here, we exploited an integrated in-silico approach to identify repurposed drugs that could inhibit programmed death-ligand 1 (PD-L1). PD-L1 is a crucial protein that plays a pivotal role in immune checkpoint regulation, making it a potential target for cancer treatment. Using a drug repurposing approach, we combined molecular docking and molecular dynamics (MD) simulations to study the binding efficiency of FDA-approved drug molecules targeting PD-L1. From the binding affinities and interaction analysis of the first screening, several molecules emerged as PD-L1 binders. Two of them, Lumacaftor and Vedaprofen, showed appropriate drug profiles and biological activities and stood out as highly potent binding partners of the PD-L1. MD simulation was performed for 500 ns to assess the conformational and stability changes of PD-L1-Lumacaftor and PD-L1-Vedaprofen complexes. The simulations revealed sustained structural integrity and stable binding of both complexes throughout the 500 ns trajectories, supporting their potential as PD-L1 inhibitors. While the findings are promising, they remain computational and require experimental validation to confirm biological efficacy and specificity. This study also emphasizes the role of bioinformatics approaches in drug repurposing that can help in the identification of novel anticancer agents. | |
| 610 | 4 | |a Food & Drug Administration--FDA | |
| 653 | |a Cancer | ||
| 653 | |a PD-L1 protein | ||
| 653 | |a Binders | ||
| 653 | |a Bioinformatics | ||
| 653 | |a Therapeutic targets | ||
| 653 | |a Binding sites | ||
| 653 | |a Biological products | ||
| 653 | |a Drug development | ||
| 653 | |a Computer applications | ||
| 653 | |a Molecular dynamics | ||
| 653 | |a Efficiency | ||
| 653 | |a Proteins | ||
| 653 | |a Simulation | ||
| 653 | |a Principal components analysis | ||
| 653 | |a FDA approval | ||
| 653 | |a Immune checkpoint | ||
| 653 | |a Antineoplastic drugs | ||
| 653 | |a Pharmacokinetics | ||
| 653 | |a Ligands | ||
| 653 | |a Immunosuppressive agents | ||
| 653 | |a Cancer therapies | ||
| 653 | |a Environmental | ||
| 700 | 1 | |a Shamsi, Anas |u Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE (ROR: https://ror.org/01j1rma10) (GRID: grid.444470.7) (ISNI: 0000 0000 8672 9927) | |
| 700 | 1 | |a Shahwan, Moyad |u Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE (ROR: https://ror.org/01j1rma10) (GRID: grid.444470.7) (ISNI: 0000 0000 8672 9927); Department of Clinical Sciences, College of Pharmacy and Health Sciences, Ajman University, Ajman, UAE (ROR: https://ror.org/01j1rma10) (GRID: grid.444470.7) (ISNI: 0000 0000 8672 9927); Center of Excellence in Precision Medicine and Digital Health, Department of Physiology, Faculty of Dentistry, Chulalongkorn University, Bangkok, Thailand (ROR: https://ror.org/028wp3y58) (GRID: grid.7922.e) (ISNI: 0000 0001 0244 7875) | |
| 700 | 1 | |a Dinislam, Khuzin |u Department of General Chemistry, Bashkir State Medical University, Republic of Bashkortostan, Ufa, Russia (ROR: https://ror.org/02w1g0f30) (GRID: grid.411540.5) (ISNI: 0000 0001 0436 3958) | |
| 700 | 1 | |a Yadav, Dharmendra Kumar |u Department of Biologics College of Pharmacy, Gachon University, Hambakmoeiro 191, Yeonsu-gu, 21924, Incheon, Republic of Korea (ROR: https://ror.org/03ryywt80) (GRID: grid.256155.0) (ISNI: 0000 0004 0647 2973) | |
| 773 | 0 | |t Scientific Reports (Nature Publisher Group) |g vol. 15, no. 1 (2025), p. 28742-28754 | |
| 786 | 0 | |d ProQuest |t Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/3237115919/abstract/embedded/L8HZQI7Z43R0LA5T?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text |u https://www.proquest.com/docview/3237115919/fulltext/embedded/L8HZQI7Z43R0LA5T?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text - PDF |u https://www.proquest.com/docview/3237115919/fulltextPDF/embedded/L8HZQI7Z43R0LA5T?source=fedsrch |