QSPR Models of β-dihydroagarofuran Derivatives: Exploring Lead Compounds for Pesticides

QSPR Models of β-dihydroagarofuran Derivatives: Exploring Lead Compounds for Pesticides

Elaine Fontes Ferreira da Cunha (Laboratory of Computational Chemistry, Department of Chemistry, Federal University of Lavras, Lavras, Brazil), Daniela Rodrigues Silva (Federal University of Lavras, Lavras, Brazil), Letícia Santos-Garcia (Federal University of Lavras, Lavras, Brazil), Letícia Cristina Assis (Federal University of Lavras, Lavras, Brazil), Tamiris Maria de Assis (Federal University of Lavras, Lavras, Brazil), Giovanna Cardoso Gajo (Federal University of Lavras, Lavras, Brazil) and Teodorico Castro Ramalho (Federal University of Lavras, Lavras, Brazil)
DOI: 10.4018/IJQSPR.2017070101
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Abstract

The use of chemical pesticides, although the most effective method for controlling insects, may in the long-term result in pest resistance development as well as it may impact on food quality, the environment and human health. Therefore, the botanical insecticides are interesting alternatives to minimize these undesirable effects, including a secondary metabolite in the Celastraceae family. Thus, a QSPR study was conducted for ß-dihidroagarofuran derivatives with pesticide properties in order to identify features that may improve the potency thereof. The best model obtained from alignment 3 showed values of Q2=0.657, R2=0.757, R2p=0672 and R2m(test)=0.509, indicating good predictive ability and statistical robustness. Moreover, the descriptors presented important pharmacophore groups for the development of new pesticides.
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Introduction

Currently, the increasing use of large amounts of pesticides and fertilizers in plantations has become essential to maximize agricultural productivity, as the human population is constantly growing, thus sustainable food production is a major challenge faced by the agricultural sector worldwide (de Oliveira, 2014).

Chemical pesticides are still the most effective method for pest control in agriculture however their use in the long-term results in the development of resistance by the insects and impacts food quality, producing serious threats to human health and the environment, which requires the conception of pesticides with new modes of action (de Oliveira, 2014; Zhao, 2016). Therefore, it is necessary to find less aggressive compounds as an alternative to be used as pesticides. Considering this, the botanical pesticides and/or compounds based on natural products have been identified as interesting alternatives to synthetic chemical pesticides in controlling pests, because apparently, they pose little threat to human health and the environment (Isman, 2006, pp. 45-66).

Plants from the Celastraceae family have a secondary metabolite in the class of sesquiterpenes with β-dihidroagarofuran skeleton which have broad biological activity as immunosuppressant (Duan et al., 2001), cytotoxic (Kuo et al., 1994), anti-HIV (Gonzàlez et al., 1989) and antitumor (Ujita, 1993; Takaishi, 1992). On top of that, they also have insecticidal activity (Mingan, 2006; Zhiqing, 2007; Wei, 2009, Zhao, 2016), and some of its derivatives have been used in plantations in China (Wei et al., 2009).

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