Rivera G

References (4)

Title : Insecticidal Activity of Organic Extracts of Solidago graminifolia and Its Main Metabolites (Quercetin and Chlorogenic Acid) against Spodoptera frugiperda: An In Vitro and In Silico Approach - Herrera-Mayorga_2022_Molecules_27_
Author(s) : Herrera-Mayorga V , Guerrero-Sanchez JA , Mendez-Alvarez D , Paredes-Sanchez FA , Rodriguez-Duran LV , Nino-Garcia N , Paz-Gonzalez AD , Rivera G
Ref : Molecules , 27 : , 2022
Abstract : Spodoptera frugiperda (S. frugiperda) remains a global primary pest of maize. Therefore, new options to combat this pest are necessary. In this study, the insecticidal activity of three crude foliar extracts (ethanol, dichloromethane, and hexane) and their main secondary metabolites (quercetin and chlorogenic acid) of the species Solidago graminifolia (S. graminifolia) by ingestion bioassays against S. frugiperda larvae was analyzed. Additionally, the extracts were phytochemically elucidated by ultra-performance liquid chromatography-mass spectrometry (UPLC-MS) analysis. Finally, an in silico study of the potential interaction of quercetin on S. frugiperda acetylcholinesterase was performed. Organic extracts were obtained in the range from 5 to 33%. The ethanolic extract caused higher mortality (81%) with a half-maximal lethal concentration (LC(50)) of 0.496 mg/mL. Flavonoid secondary metabolites such as hyperoside, quercetin, isoquercetin, kaempferol, and avicularin and some phenolic acids such as chlorogenic acid, solidagoic acid, gallic acid, hexoside, and rosmarinic acid were identified. In particular, quercetin had an LC(50) of 0.157 mg/mL, and chlorogenic acid did not have insecticidal activity but showed an antagonistic effect on quercetin. The molecular docking analysis of quercetin on the active site of S. frugiperda acetylcholinesterase showed a -5.4 kcal/mol binding energy value, lower than acetylcholine and chlorpyrifos (-4.45 and -4.46 kcal/mol, respectively). Additionally, the interactions profile showed that quercetin had Pi-Pi interactions with amino acids W198, Y235, and H553 on the active site.
ESTHER : Herrera-Mayorga_2022_Molecules_27_
PubMedSearch : Herrera-Mayorga_2022_Molecules_27_
PubMedID: 35630802

Title : Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda - Mendez-Alvarez_2021_Mol.Divers__
Author(s) : Mendez-Alvarez D , Herrera-Mayorga V , Juarez-Saldivar A , Paz-Gonzalez AD , Ortiz-Perez E , Bandyopadhyay D , Perez-Sanchez H , Rivera G
Ref : Mol Divers , : , 2021
Abstract : The development of new, more selective, environmental-friendly insecticide alternatives is in high demand for the control of Spodoptera frugiperda (S. frugiperda). The major objective of this work was to search for new potential S. frugiperda acetylcholinesterase (AChE) inhibitors. A ligand-based virtual screening was initially carried out considering six scaffolds derived from eugenol and the ZINC15, PubChem, and MolPort databases. Subsequently, molecular docking analysis of the selected compounds on the active site and a second region (determined by blind molecular docking) of the AChE of S. frugiperda was performed. Molecular dynamics and Molecular Mechanics Poisson-Boltzmann Surface Area analyses were also applied to improve the docking results. Finally, three new eugenol analogs were evaluated in vitro against S. frugiperda larvae. The virtual screening identified 1609 compounds from the chemical libraries. Control compounds were selected from the interaction fingerprint by molecular docking. Only three new eugenol analogs (1, 3, and 4) were stable at 50 ns by molecular dynamics. Compounds 1 and 4 had the best biological activity by diet (LC(50) = 0.042 mg/mL) and by topical route (LC(50) = 0.027 mg/mL), respectively. At least three new eugenol derivatives possessed good-to-excellent insecticidal activity against S. frugiperda.
ESTHER : Mendez-Alvarez_2021_Mol.Divers__
PubMedSearch : Mendez-Alvarez_2021_Mol.Divers__
PubMedID: 34529209

Title : In Silico Study of the Resistance to Organophosphorus Pesticides Associated with Point Mutations in Acetylcholinesterase of Lepidoptera: B. mandarina, B. mori, C. auricilius, C. suppressalis, C. pomonella, H. armigera, P. xylostella, S. frugiperda, and S. litura - Reyes-Espinosa_2019_Int.J.Mol.Sci_20_
Author(s) : Reyes-Espinosa F , Mendez-Alvarez D , Perez-Rodriguez MA , Herrera-Mayorga V , Juarez-Saldivar A , Cruz-Hernandez MA , Rivera G
Ref : Int J Mol Sci , 20 : , 2019
Abstract : An in silico analysis of the interaction between the complex-ligands of nine acetylcholinesterase (AChE) structures of Lepidopteran organisms and 43 organophosphorus (OPs) pesticides with previous resistance reports was carried out. To predict the potential resistance by structural modifications in Lepidoptera insects, due to proposed point mutations in AChE, a broad analysis was performed using computational tools, such as homology modeling and molecular docking. Two relevant findings were revealed: (1) Docking results give a configuration of the most probable spatial orientation of two interacting molecules (AChE enzyme and OP pesticide) and (2) a predicted DeltaGb. The mutations evaluated in the form 1 acetylcholinesterase (AChE-1) and form 2 acetylcholinesterase (AChE-2) structures of enzymes do not affect in any way (there is no regularity of change or significant deviations) the values of the binding energy (DeltaGb) recorded in the AChE-OPs complexes. However, the mutations analyzed in AChE are associated with a structural modification that causes an inadequate interaction to complete the phosphorylation of the enzyme.
ESTHER : Reyes-Espinosa_2019_Int.J.Mol.Sci_20_
PubMedSearch : Reyes-Espinosa_2019_Int.J.Mol.Sci_20_
PubMedID: 31096579

Title : Identification of Snp's in the Ace-1 Gene of Spodoptera frugiperda Associated with Resistance to Organophosphorus Insecticides, - Herrera-Mayorga_2018_Southwest.Entomol_43_855
Author(s) : Herrera-Mayorga EV , Bello-Ruiz DG , Paredes-Sanchez FA , Segovia-Tagle V , Garcia-Aguirre KK , Lara-Ramirez EE , Rivera G
Ref : Southwestern Entomologist , 43 :855 , 2018
Abstract : Fall armyworm, Spodoptera frugiperda (J.E. Smith), is an important pest that damages agriculture worldwide. Organophosphorus insecticides are used for its control; however, intensive and inadequate use of insecticides has selected for resistance. The ace-1 gene confers cross resistance to organophosphorus and carbamate insecticides in cholinergic synapses. SNPs associated with resistance to organophosphorus insecticide were searched using resequencing of the ace-1 gene in populations of S. frugiperda from eight municipalities at Zacatecas, Mexico: Calera, Fresnillo, General R. Murguia, Loreto, Ojocaliente, Tepechitlan, Tlaltenango, and Villanueva. The ace-1 gene was amplified by PCR and bidirectionally sequenced in third and fifth larval instars. Results indicated the presence of the g-301 mutation in the population at Loreto, and the g-565 mutation in populations at Calera, Ojocaliente, Tepechitlan, and Villanueva (50% of the populations) with 25% homozygous and 25% heterozygous. The g-380 mutation was not observed at any town. New variations in positions g-396, g-498, and g-768 also were found. Using association analysis with a dendrogram, four groups of populations were two homozygous resistant and two homozygous susceptible. The results suggested an extensive analysis of resistance of populations in the State of Zacatecas and in Mexico to establish better strategies for controlling the pest.
ESTHER : Herrera-Mayorga_2018_Southwest.Entomol_43_855
PubMedSearch : Herrera-Mayorga_2018_Southwest.Entomol_43_855
Gene_locus related to this paper: spolt-ACHE1