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Design, Synthesis, Docking Studies and Molecular Dynamics Simulation of New 1,3,5-Triazine Derivatives as Anticancer Agents Selectively Targeting Pancreatic Adenocarcinoma (Capan-1).
Asghar, Shazia; Hameed, Shahid; Al-Masoudi, Najim A; Saeed, Bahjat; Shtaiwi, Amneh.
Afiliación
  • Asghar S; Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320, Pakistan.
  • Hameed S; Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320, Pakistan.
  • Al-Masoudi NA; Department of Chemistry, College of Science, University of Basrah, Basrah, 61001, Iraq.
  • Saeed B; A Tannenhof 8, 78464, Constanz, Germany.
  • Shtaiwi A; Department of Chemistry, College of Education for Pure Science, University of Basrah, Basrah, 61001, Iraq.
Chem Biodivers ; 21(5): e202400112, 2024 May.
Article en En | MEDLINE | ID: mdl-38606640
ABSTRACT
On the basis of remarkable anticancer profile of s-triazine nucleus, a new series of 2-methoxy-4-(3-morpholino-5-(arylamino)phenoxy)benzaldehyde derivatives 11 a-u was prepared and evaluated for in vitro antiproliferative activity against eight diverse human cancer cell lines (Capan-1, HCT-116, LN229, NCI-H460, DND-41, HL-60, K562 and Z138). Compounds 11 o, 11 r and 11 s were the most potent anticancer agents on pancreatic adenocarcinoma (Capan-1) cell line with IC50 value of 1.4, 5.1 and 5.3 µM, respectively, while compounds 11 f, 11 g, 11 k, 11 l and 11 n displayed selective activity against the pancreatic adenocarcinoma (Capan-1) cell line with IC50 values of 7.3-11.5 µM. These results indicate that derivative 11 o may serve as a promising lead compound for the ongoing development of novel antiproliferative agents. The docking studies were conducted to predict the interactions of derivative 11 o with putative protein targets in pancreatic adenocarcinoma (Capan-1) cell line, specifically the prenyl-binding protein PDEδ. Furthermore, the analysis of the molecular dynamics simulation results demonstrated that complex 11 o promoted a higher stability to the prenyl-binding protein PDEδ.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Neoplasias Pancreáticas / Triazinas / Ensayos de Selección de Medicamentos Antitumorales / Diseño de Fármacos / Adenocarcinoma / Proliferación Celular / Simulación de Dinámica Molecular / Simulación del Acoplamiento Molecular / Antineoplásicos Límite: Humans Idioma: En Revista: Chem Biodivers Asunto de la revista: BIOQUIMICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Suiza
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Neoplasias Pancreáticas / Triazinas / Ensayos de Selección de Medicamentos Antitumorales / Diseño de Fármacos / Adenocarcinoma / Proliferación Celular / Simulación de Dinámica Molecular / Simulación del Acoplamiento Molecular / Antineoplásicos Límite: Humans Idioma: En Revista: Chem Biodivers Asunto de la revista: BIOQUIMICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Suiza