Aplicación de la topología molecular a la predicción de la actividad repelente de un grupo de carboxiamidas frente a Aedes aegypti

  1. Catalá-Sánchez, Bárbara
  2. Meca-Zapata, Alberto
  3. Zúñiga-Orozco, Marilyn
  4. Bruno, Louisemine
  5. Gálvez, Jorge
  6. García Domenech, Ramón 1
  1. 1 Catedrático Universitat de Valencia
Journal:
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

ISSN: 1888-8550

Year of publication: 2022

Issue: 14

Pages: 73-88

Type: Article

DOI: 10.46583/NEREIS_2022.1.1041 DIALNET GOOGLE SCHOLAR lock_openDialnet editor

More publications in: Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

Sustainable development goals

Abstract

Due to its biological characteristics, the mosquito Aedes aegypti is an important vector in the transmission cycle of various pathogens, especially of arboviruses. The burden of dengue and other diseases such as the Zika virus infection or the chikungunya fever has increased over the last decade. The spread of dengue caused by this vector, mainly in America, represents one of the greatest public health problems, being endemic in more than 30 countries. Faced with the lack of specific treatments to treat the infections caused by this mosquito, efforts have focused on controlling the vector, applying various combat strategies, including the application of insectici-des and larvicides to directly eliminate the mosquito population, as well as the use of repellants, as an individual protection strategy. The search for new repellants can be done using different tools, including molecular topology. In this context, using a topological-mathematical model, we evaluated the potential repellent activity of a series of preselected carboxyamides by using linear discriminant and multilinear regression analysis. After carrying out a virtual screening based on the selected model, new chemical structures with potential activity as repellants against Aedes aegypti are proposed.

Bibliographic References

  • Agosto M, El EN, San D, Molinos J de los. Level of knowledge in the prevention of transmissible diseases by Aegypti. 2021;(December 2018).
  • Gómez Garcia GF. Aedes (Stegomyia) aegypti (diptera: Culicidae) and its importance for hu-man health. Rev Cubana Med Trop. 2018;70(1):55–70.
  • Montero G, Fca B. Biología de Aedes aegypti. WwwProduccion-AnimalComAr [Internet]. 2009;1–4. Available from: http://www.produccion-animal.com.ar/fauna/79-Aedes_aegypti.pdf
  • Oliferenko P V., Oliferenko AA, Poda GI, Osolodkin DI, Pillai GG, Bernier UR, et al. Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay. PLoS One. 2013;8(9):1–13.
  • Kier LB, Hall LH. Molecular connectivity VII: Specific treatment of heteroatoms. J Pharm Sci. 1976;65(12):1806–9.
  • García-Domenech R, López-Peña W, Sanchez-Perdomo Y, Sanders JR, Sierra-Araujo MM, Za-pata C, et al. Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds. Int J Pharm. 2008;363(1–2):78–84.
  • De Gregorio C, Kier LB, Hall LH. QSAR modeling with the electrotopological state indices: Corticosteroids. J Comput Aided Mol Des. 1998;12(6):557–61.
  • Duart MJ, Antón-Fos GM, De Julian-Ortiz J V., Gozalbes R, Gálvez J, García-Domenech R. Use of molecular topology for the prediction of physicochemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs. Int J Pharm. 2002;246(1–2):111–9.
  • García-Domenech R, Gálvez J, de Julián-Ortiz J V., Pogliani L. Some new trends in chemical graph theory. Chem Rev. 2008;108(3):1127–69.
  • Hosoya H, Gotoh M, Murakami M, Ikeda S. Topological index and thermodynamic properties. 5. How can we explain the topological dependency of thermodynamic properties of alkanes with the topology of graphs? J Chem Inf Comput Sci. 1999;39(2):192–6.
  • Ivanciuc O, Ivanciuc T, Balaban AT. Quantitative structure-property relationship study of normal boiling points for halogen-/oxygen-/sulfur-containing organic compounds using the CODESSA program. Tetrahedron. 1998;54(31):9129–42.
  • Gálvez J, García-Domenech R, De Gregorio Alapont C, De Julián-Ortiz J V., Popa L. Pharmaco-logical distribution diagrams: A tool for de novo drug design. J Mol Graph. 1996;14(5):272–6.
  • Kier LB, Hall LH. General definition of valence delta-values for molecular connectivity. J Pharm Sci. 1983;72(10):1170–3.
  • Gálvez J, Garcia R, Salabert MT, Soler R. Charge Indexes. New Topological Descriptors. J Chem Inf Comput Sci. 1994;34(3):520–5.
  • Besalú E. Fast computation of cross-validated properties in full linear leave-many-out proce-dures. J Math Chem. 2001;29(3):191–204.
Data source: Dialnet