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Unveiling the potency of FDA-approved oxidopamine HBr for cervical cancer regulation and replication proteins.
Helmi, Nawal; Hamadi, Abdullah; Al-Amer, Osama M; Madkhali, Hassan A; Oyouni, Atif Abdulwahab A; Alqosaibi, Amany I; Almulhim, Jawaher; Alghamdi, Rashed Mohammed; Hakeem, Israa J; Rafeeq, Misbahuddin M.
Afiliación
  • Helmi N; Department of Biochemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia.
  • Hamadi A; Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, University of Tabuk, Tabuk, Saudi Arabia.
  • Al-Amer OM; Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, University of Tabuk, Tabuk, Saudi Arabia.
  • Madkhali HA; Department of Pharmacology and Toxicology, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia.
  • Oyouni AAA; Department of Biology, Faculty of Science, University of Tabuk, Tabuk, Saudi Arabia.
  • Alqosaibi AI; Department of Biology, College of Science, Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia.
  • Almulhim J; Department of Biological Sciences, King Faisal University, 31982, Alahsa, Saudi Arabia.
  • Alghamdi RM; Department of Laboratory Medicine, Faculty of Applied College, Al-Baha University, Al-Baha, Saudi Arabia.
  • Hakeem IJ; Department of Biological Sciences, College of Science, University of Jeddah, Jeddah, Saudi Arabia.
  • Rafeeq MM; Department of Pharmacology, Faculty of Medicine, King Abdulaziz University, Rabigh, Jeddah, Saudi Arabia. marafeeq@kau.edu.sa.
Med Oncol ; 41(9): 223, 2024 Aug 09.
Article en En | MEDLINE | ID: mdl-39120789
ABSTRACT
Cervical Cancer remains a women's health concern worldwide and ranks among the most prevalent cancers, particularly in developing countries. Many women are diagnosed with cervical cancer, with a substantial number succumbing to the disease even after the availability of vaccines and drugs. The tumour microenvironment often exhibits immune evasion, including suppression of T-cell activity and altered cytokine, impacting the efficacy of therapeutic interventions and highlighting the need for treatments to modulate the immune response. Despite efforts to promote HPV vaccination and regular screenings, it causes many deaths, underscoring the urgent need for continued research, healthcare access, and rapid drug development or repurposing. In this study, we identified various proteins involved in cervical cancer cell cycle regulation and DNA replication proteins, performed the multitargeted docking with an FDA-approved library, and identified Oxidopamine HBr as a multitargeted drug. Studies extended with pharmacokinetics and compared with the standard values followed by DFT, which supported the compound as a multitargeted inhibitor. Further, the docked complexes were taken for the interaction fingerprints, and it was identified that there are many 9 polar, 5 hydrophobic, 2 aromatic, and 2 basic residues. We extended our studies for 100ns MD Simulation in water, and the computations explored the deviation and fluctuations under 2Å and many intermolecular interactions; the same trajectory files were used for the MM\GBSA studies. All the studies have supported the Oxidopamine HBr as a cervical cancer multitargeted inhibitor-however, experimental studies are needed before human use.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Neoplasias del Cuello Uterino / Simulación del Acoplamiento Molecular Límite: Female / Humans País/Región como asunto: America do norte Idioma: En Revista: Med Oncol Asunto de la revista: NEOPLASIAS Año: 2024 Tipo del documento: Article País de afiliación: Arabia Saudita Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Neoplasias del Cuello Uterino / Simulación del Acoplamiento Molecular Límite: Female / Humans País/Región como asunto: America do norte Idioma: En Revista: Med Oncol Asunto de la revista: NEOPLASIAS Año: 2024 Tipo del documento: Article País de afiliación: Arabia Saudita Pais de publicación: Estados Unidos