Background: Dengue is a Neglected tropical disease (NTDs) with high incidence in Brazil. This disease is caused by Dengue virus and is transmitted by Aedes aegypti mosquito. The search for new approaches for controlli...Background: Dengue is a Neglected tropical disease (NTDs) with high incidence in Brazil. This disease is caused by Dengue virus and is transmitted by Aedes aegypti mosquito. The search for new approaches for controlling of this disease is the subject of numerous studies. The aaNAT is a key enzyme in the metabolism of A. aegypti and is crucial in the sclerotization process, as well as regulation of circadian rhythm and inactivation of neurotransmitters. Computational techniques applied to studies of biological systems become an effective weapon in the mapping and management of 3D data structures, giving direction and guidance of potential ligands that can form stable complexes with targets of interest, using a Molecular Docking approach. The present study was conducted by a virtual screening, followed by docking calculations, in order to find molecules that could inhibit aaNAT. In this study, we used available compounds in SAM database (Bioinformatics and Medicinal Chemistry Laboratory—Southwest Bahia State University, Jequié-Bahia, Brazil), PubChem and ZINC. Results: The result of dockings with selected ligands showed good energy affinities, presenting potential inhibitory interactions with the enzyme active site. Conclusions: The Coa-S-acetyl-tryptamine and 3-indoleacriloil-coenzyme-A showed the same binding energies -8.9 Kcal/Mol and were described as possible inhibitors of aaNAT.展开更多
Melatonin is involved in plant responses to various environmental stresses.Although many studies have demonstrated that the tolerance of plants to stress is improved by exogenous melatonin,the role of endogenous melat...Melatonin is involved in plant responses to various environmental stresses.Although many studies have demonstrated that the tolerance of plants to stress is improved by exogenous melatonin,the role of endogenous melatonin metabolism in the response of apples to UV-B stress remains unclear.Here,the human melatonin biosynthesis-related enzyme genes AANAT or HIOMT were transformed into‘GL-3'apple,and the transgenic lines were treated with UV-B stress.The ectopic expression of AANAT or HIOMT significantly increased the melatonin content in apples.After UV-B stress,the tolerance of apple lines with ectopic expression of AANAT or HIOMT was markedly improved.The decrease in chlorophyll fluorescence,the generation of reactive oxygen species and the shrinkage of stomata caused by UV-B stress were alleviated by AANAT or HIOMT ectopic expression.In addition,the total phenolic content was markedly increased in the transgenic lines compared with the WT(wild type).The increase in phenolic compounds was related to the increase in benzoic acid,hydroxycinnamic acid,dihydrochalcones and flavanols,among which increases in chlorogenic acid,phloridzin and procyanidin B1 content were most prominent.Furthermore,the transgenic lines did not only promote the expression of genes related to phenolic synthesis under UV-B stress,but they also increased the accumulation of phenolic compounds by inhibiting the expression of MdPPO and MdPOD related to phenolic degradation.In summary,our results demonstrate that AANAT-or HIOMT-mediated melatonin synthesis improved the tolerance of apples to UV-B stress,mainly by scavenging reactive oxygen species,increasing photosynthetic capacity and increasing total phenolic content.展开更多
文摘Background: Dengue is a Neglected tropical disease (NTDs) with high incidence in Brazil. This disease is caused by Dengue virus and is transmitted by Aedes aegypti mosquito. The search for new approaches for controlling of this disease is the subject of numerous studies. The aaNAT is a key enzyme in the metabolism of A. aegypti and is crucial in the sclerotization process, as well as regulation of circadian rhythm and inactivation of neurotransmitters. Computational techniques applied to studies of biological systems become an effective weapon in the mapping and management of 3D data structures, giving direction and guidance of potential ligands that can form stable complexes with targets of interest, using a Molecular Docking approach. The present study was conducted by a virtual screening, followed by docking calculations, in order to find molecules that could inhibit aaNAT. In this study, we used available compounds in SAM database (Bioinformatics and Medicinal Chemistry Laboratory—Southwest Bahia State University, Jequié-Bahia, Brazil), PubChem and ZINC. Results: The result of dockings with selected ligands showed good energy affinities, presenting potential inhibitory interactions with the enzyme active site. Conclusions: The Coa-S-acetyl-tryptamine and 3-indoleacriloil-coenzyme-A showed the same binding energies -8.9 Kcal/Mol and were described as possible inhibitors of aaNAT.
基金supported by the National Natural Science Foundation of China(31972389)the earmarked fund for the China Agriculture Research System(CARS-27)+1 种基金the Key S&T Special Projects of Shaanxi Province(2020zdzx03-01-02)Tang Scholar.The authors are grateful to Dr.Zhihong Zhang of Shenyang Agricultural University for donating the‘Gala'apple(M.domestica cv.Gala)plants.
文摘Melatonin is involved in plant responses to various environmental stresses.Although many studies have demonstrated that the tolerance of plants to stress is improved by exogenous melatonin,the role of endogenous melatonin metabolism in the response of apples to UV-B stress remains unclear.Here,the human melatonin biosynthesis-related enzyme genes AANAT or HIOMT were transformed into‘GL-3'apple,and the transgenic lines were treated with UV-B stress.The ectopic expression of AANAT or HIOMT significantly increased the melatonin content in apples.After UV-B stress,the tolerance of apple lines with ectopic expression of AANAT or HIOMT was markedly improved.The decrease in chlorophyll fluorescence,the generation of reactive oxygen species and the shrinkage of stomata caused by UV-B stress were alleviated by AANAT or HIOMT ectopic expression.In addition,the total phenolic content was markedly increased in the transgenic lines compared with the WT(wild type).The increase in phenolic compounds was related to the increase in benzoic acid,hydroxycinnamic acid,dihydrochalcones and flavanols,among which increases in chlorogenic acid,phloridzin and procyanidin B1 content were most prominent.Furthermore,the transgenic lines did not only promote the expression of genes related to phenolic synthesis under UV-B stress,but they also increased the accumulation of phenolic compounds by inhibiting the expression of MdPPO and MdPOD related to phenolic degradation.In summary,our results demonstrate that AANAT-or HIOMT-mediated melatonin synthesis improved the tolerance of apples to UV-B stress,mainly by scavenging reactive oxygen species,increasing photosynthetic capacity and increasing total phenolic content.
