Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, João Pessoa, PB 58051-900, Brazil.
Health Sciences Center, Lauro Wanderley University Hospital, Federal University of Paraíba, João Pessoa, PB 58059-900, Brazil.
Molecules. 2021 Feb 2;26(3):766. doi: 10.3390/molecules26030766.
The growing demand for agricultural products has led to the misuse/overuse of insecticides; resulting in the use of higher concentrations and the need for ever more toxic products. Ecologically, bioinsecticides are considered better and safer than synthetic insecticides; they must be toxic to the target organism, yet with low or no toxicity to non-target organisms. Many plant extracts have seen their high insecticide potential confirmed under laboratory conditions, and in the search for plant compounds with bioinsecticidal activity, the Lamiaceae family has yielded satisfactory results.
The aim of our study was to develop computer-assisted predictions for compounds with known insecticidal activity against and .
Structure analysis revealed -kaurane, kaurene, and clerodane diterpenes as the most active, showing excellent results. We also found that the interactions formed by these compounds were more stable, or presented similar stability to the commercialized insecticides tested. Overall, we concluded that the compounds bistenuifolin L () and bistenuifolin K (), were potentially active against enzymes and salvisplendin C () and salvixalapadiene (), are potentially active against . We observed and highlight that the diterpenes bistenuifolin L (), bistenuifolin K (), salvisplendin C (), and salvixalapadiene (), present a high probability of activity and low toxicity against the species studied.
对农产品需求的不断增长导致杀虫剂被滥用以至过度使用；这导致了更高浓度杀虫剂的使用，以及对毒性更大的产品的需求。从生态学角度来看，生物杀虫剂被认为优于合成杀虫剂；它们必须对目标生物有毒，但对非目标生物的毒性低或没有毒性。许多植物提取物在实验室条件下已经证实具有很高的杀虫剂潜力，在寻找具有生物杀虫活性的植物化合物时，唇形科产生了令人满意的结果。
我们研究的目的是开发计算机辅助预测已知对 和 具有杀虫活性的化合物。
结构分析表明贝壳杉烷、贝壳杉烯和 clerodane 二萜类化合物是最活跃的，表现出极好的效果。我们还发现，这些化合物形成的相互作用更稳定，或者与测试的商业化杀虫剂具有相似的稳定性。总的来说，我们得出结论，化合物 bistenuifolin L（）和 bistenuifolin K（）可能对 酶具有活性，而 salvisplendin C（）和 salvixalapadiene（）可能对 具有活性。我们观察到并强调，二萜 bistenuifolin L（）、bistenuifolin K（）、salvisplendin C（）和 salvixalapadiene（）对所研究的物种具有高活性和低毒性的可能性。
