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QSAR study of N6-(substituted-phenylcarbamoyl) adenosine-5′-uronamides as agonist for A1 adenosine receptors

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Abstract

The TOPological Sub-Structural Molecular Design (TOPS-MODE) approach has been applied to the study of the affinity of A1 adenosine receptor of different N6-(substituted-phenylcarbamoyl) adenosine-5′-uronamides analogues. A model able to describe close to 84% of the variance in the values for binding experiments of 23 analogues of these compounds through multilinear regression analysis (MRA) was developed with the use of the mentioned approach. In contrast, no one of three different approaches, with the same number of variables, including the use of BCUT, randic molecular profiles, and geometrical descriptors was able to explain more than 75% of the variance in the mentioned property with the same number of descriptors.

In addition, the TOPS-MODE approach permitted us to find the contribution of different fragments to the biological property giving the model a straightforward structural interpretability.

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Authors and Affiliations

  1. Service Unit, Department of Drug Design, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, Villa Clara, C.P. 53100, Cuba

    Maykel Pérez González

  2. Department of Drug Design, Chemical Bioactives Center, Central University of Las Villas, Santa Clara, Villa Clara, C.P. 54830, Cuba

    Maykel Pérez González

  3. Department of Organic Chemistry, Vigo University, Vigo, C.P. 36200, Spain

    Maykel Pérez González & Maria del Carmen Terán Moldes

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  1. Maykel Pérez González
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  2. Maria del Carmen Terán Moldes
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Correspondence to Maykel Pérez González.

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González, M.P., Moldes, M.d.C.T. QSAR study of N6-(substituted-phenylcarbamoyl) adenosine-5′-uronamides as agonist for A1 adenosine receptors. Bull. Math. Biol. 66, 907–920 (2004). https://doi.org/10.1016/j.bulm.2004.04.002

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  • DOI: https://doi.org/10.1016/j.bulm.2004.04.002

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