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Optimizing the resveratrol fragments for novel in silico hepatocellular carcinoma de novo drug design.
Naveed, Muhammad; Javed, Khushbakht; Aziz, Tariq; Abid, Amina; Rehman, Hafiz Muzzammel; Alharbi, Metab; Alshammari, Abdulrahman; Alasmari, Abdullah F.
Afiliación
  • Naveed M; Department of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore, 54590, Punjab, Pakistan. naveedquaidian@gmail.com.
  • Javed K; Department of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore, 54590, Punjab, Pakistan.
  • Aziz T; Laboratory of Animal Health Hygiene and Quality, University of Ioannina, 47132, Arta, Greece. iwockd@gmail.com.
  • Abid A; Department of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore, 54590, Punjab, Pakistan.
  • Rehman HM; Department of Biological Sciences, Faculty of Sciences, Superior University, Lahore, 54590, Punjab, Pakistan.
  • Alharbi M; Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, PO Box 11451, Riyadh, Saudi Arabia.
  • Alshammari A; Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, PO Box 11451, Riyadh, Saudi Arabia.
  • Alasmari AF; Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, PO Box 11451, Riyadh, Saudi Arabia.
Sci Rep ; 14(1): 17336, 2024 07 28.
Article en En | MEDLINE | ID: mdl-39068301
ABSTRACT
Hepatocellular carcinoma (HCC) incidence varies widely around the world and is impacted by factors such as the prevalence of chronic hepatitis B and C infections, alcohol intake, and access to healthcare. The proteins (BRAF_human, VGFR3_human, EGFR_human and UFO_human) play a vital role in hepatocellular carcinoma prognosis, which involves cell proliferation, cell growth, transmission of extracellular signals to the cell nucleus and consequently regulating many other cellular processes. Fostamatinib has been studied for its possible use in the treatment of hepatocellular cancer because it is a more convenient therapy choice for patients and has minor side effects on the human body. However, resveratrol phytochemical has been investigated for its potential use in the prevention and treatment of a wide range of disorders, including cancer, cardiovascular disease, diabetes, and neurological problems due to its frequently antioxidant, anti-inflammatory, and immune-modulating characteristics, which can aid in the prevention of chronic illnesses. This study developed de novo-based fragment-optimized resveratrol (FOR), enhancing therapeutic potential and lowering toxicity. The docking study was performed with four target proteins, and the findings reveal that the vascular endothelial growth factor receptor 3 protein possessed the highest binding energy values of -7.6 kcal/mol with FOR. Additionally, it completely fulfills the criteria of drug-likeliness rules. Thus, FOR proves to be an efficient drug candidate for future in-vivo studies against hepatocellular carcinoma.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Diseño de Fármacos / Carcinoma Hepatocelular / Simulación del Acoplamiento Molecular / Resveratrol / Neoplasias Hepáticas Límite: Humans Idioma: En Revista: Sci Rep Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Diseño de Fármacos / Carcinoma Hepatocelular / Simulación del Acoplamiento Molecular / Resveratrol / Neoplasias Hepáticas Límite: Humans Idioma: En Revista: Sci Rep Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Reino Unido