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      https://www.ias.ac.in/article/fulltext/jcsc/132/0050

    • Keywords

       

      Triflamides; anticancer drugs; molecular docking; virtual mutations

    • Abstract

       

      The DNA topoisomerase enzymes, Topo I and Topo II, have been used as molecular targets for drug design of anticancer agents. The search is for new anticancer therapies that respond to the toxicity of current drug treatments and tumor resistance. The present study provides insights into a likely dual inhibitoryeffect on Topo I and II of trifluoromethylsulfonamide (triflamide) derivatives by computational docking studies. The physicochemical properties of these compounds were evaluated by Lipinski’s rules. Molecular docking simulations were conducted to determine the possible molecular target, mode and energy binding of the triflamide derivatives. An in silico analysis indicated that the triflamide derivatives interact with amino acid residues at the active site of Topo I and Topo II. The highest binding energy for the Topo I complex was shown by 1g and for the Topo II complex by 1e; these studies were validated by the analysis of decoys. Virtual mutations of Topo I and Topo II were tested, revealing the importance of certain active site residues on the binding mode and binding energy of the test triflamide derivatives. Overall, the results suggest that thecompounds 1g and 1e could be drugs promising for the future design and development of anticancer agents

    • Author Affiliations

       

      ANDRADE-PAVON DULCE1 GOMEZ-GARCIA OMAR2 ALVAREZTOLEDANO CECILIO3

      1. Escuela Nacional de Ciencias Biolo´gicas, Instituto Polite´cnico Nacional, Prolongacio´n de Carpio y Plan de Ayala S/N; Colonia Santo Toma´s, 11340 Mexico City, Mexico
      2. Departamento Quı´mica Orga´nica, Escuela Nacional de Ciencias Biolo´gicas-Instituto Polite´cnico Nacional, Prolongacio´n de Carpio y Plan de Ayala S/N; Colonia Santo Toma´s, 11340 Mexico City, Mexico
      3. Instituto de Quı´mica-UNAM, Circuito Exterior, Ciudad Universitaria, C.P. 04510 Coyoaca´n, Mexico City, Mexico
    • Dates

       
  • Journal of Chemical Sciences | News

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