Structural investigation of selective binding dynamics for the pheromone-binding protein 1 of the grapevine moth, Lobesia botrana.

The European grapevine moth, Lobesia botrana (Denis & Schiffermüller), is a serious pest in vineyards in North and South America. Mating disruption techniques have been used to control and monitor L. botrana on the basis of its sexual communication. This needs a well-tuned olfactory system, in which it is believed that pheromone-binding proteins (PBPs) are key players that transport pheromones in the antennae of moths. In this study, the selectivity of a PBP, named as LbotPBP1, was tested by fluorescence binding assays against 11 sex pheromone components and 6 host plant volatiles. In addition, its binding mechanism was predicted on the basis of structural analyses by molecular docking and complex and steered molecular dynamics (SMD). Our results indicate that LbotPBP1 binds selectively to sex pheromone components over certain host plant volatiles, according to both in vitro and in silico tests. Thus, chain length (14 carbon atoms) and functional groups (i.e., alcohol and ester) appear to be key features for stable binding. Likewise, residues such as Phe12, Phe36, and Phe118 could participate in unspecific binding processes, whilst Ser9, Ser56, and Trp114 could participate in the specific recognition and stabilization of sex pheromones instead of host plant volatiles. Moreover, our SMD approach supported 11-dodecenyl acetate as the best ligand for LbotPBP1. Overall, the dynamics simulations, contact frequency analysis and SMD shed light on the binding mechanism of LbotPBP1 and could overcome the imprecision of molecular docking, supporting the in vitro binding assays. Finally, the role of LbotPBP1 in the chemical ecology of L. botrana is discussed.

A New Finite-Time Observer for Nonlinear Systems: Applications to Synchronization of Lorenz-Like Systems.

This paper proposes a synchronization methodology of two chaotic oscillators under the framework of identical synchronization and master-slave configuration. The proposed methodology is based on state observer design under the frame of control theory; the observer structure provides finite-time synchronization convergence by cancelling the upper bounds of the main nonlinearities of the chaotic oscillator. The above is showed via an analysis of the dynamic of the so called synchronization error. Numerical experiments corroborate the satisfactory results of the proposed scheme.

Multisynchronization of chaotic oscillators via nonlinear observer approach.

The goal of this work is to synchronize a class of chaotic oscillators in a master-slave scheme, under different initial conditions, considering several slaves systems. The Chen oscillator is employed as a benchmark model and a nonlinear observer is proposed to reach synchronicity between the master and the slaves' oscillators. The proposed observer contains a proportional and integral form of a bounded function of the synchronization error in order to provide asymptotic synchronization with a satisfactory performance. Numerical experiments were carried out to show the operation of the considered methodology.

Stabilization of a chaotic oscillator via a class of integral controllers under input saturation.

This work presents the straightforward design of an integral controller with an anti-windup structure to prevent undesirable behavior when actuator saturation is considered, and the proposed controller improves the performance of the closed-loop dynamics of a class of nonlinear oscillators. The proposed integral controller has an adaptive control gain, which includes the absolute value of the named control error to turn off the integral action when it is saturated. Closed-loop stability analysis is performed under the Lyapunov theory framework, where it can be concluded that the system behaves in an asymptotically stable way. The proposed methodology is successfully applied to a Rikitake-type oscillator, considering a single input-single output (SISO) structure for regulation and tracking trajectory purposes. For comparison, an equivalent fixed gain integral controller is also implemented to analyze the corresponding anti-windup properties of the proposed control structure. Numerical experiments are conducted, showing the superior performance of the proposed controller.

SIR-SI model with a Gaussian transmission rate: Understanding the dynamics of dengue outbreaks in Lima, Peru.

INTRODUCTION: Dengue is transmitted by the Aedes aegypti mosquito as a vector, and a recent outbreak was reported in several districts of Lima, Peru. We conducted a modeling study to explain the transmission dynamics of dengue in three of these districts according to the demographics and climatology. METHODOLOGY: We used the weekly distribution of dengue cases in the Comas, Lurigancho, and Puente Piedra districts, as well as the temperature data to investigate the transmission dynamics. We used maximum likelihood minimization and the human susceptible-infected-recovered and vector susceptible-infected (SIR-SI) model with a Gaussian function for the infectious rate to consider external non-modeled variables. RESULTS/PRINCIPAL FINDINGS: We found that the adjusted SIR-SI model with the Gaussian transmission rate (for modelling the exogenous variables) captured the behavior of the dengue outbreak in the selected districts. The model explained that the transmission behavior had a strong dependence on the weather, cultural, and demographic variables while other variables determined the start of the outbreak. CONCLUSION/SIGNIFICANCE: The experimental results showed good agreement with the data and model results when a Bayesian-Gaussian transmission rate was employed. The effect of weather was also observed, and a strong qualitative relationship was obtained between the transmission rate and computed effective reproduction number Rt.

Acetylcholinesterase inhibitory activity from Amaryllis belladonna growing in Chile: enzymatic and molecular docking studies.

Alkaloid profiles from Amaryllis belladonna plants collected in Chile were examined by GC-MS to assess their inhibitory activity on acetylcholinesterase (AChE) using in vitro and in silico methodologies. The alkaloid extract was roughly separated by column chromatography on silica gel. AChE inhibitory activities from extracts and purified alkaloids were tested by the Ellman method and a molecular docking study was performed to assess the interaction between AChE and purified alkaloids. Sixteen alkaloids were found from hexane and chloroform extracts, and three were isolated and identified as buphanidrine, acetylcaranine and lycorine. Chloroform extract showed the greatest AChE inhibitory activity with IC50 value 8.89 µg/mL, whereas buphanidrine exhibited the highest inhibitory activity, with IC50 value 17.56 µg/mL. Inhibition kinetics showed that buphanidrine acts as a mixed inhibitor and molecular docking supports this inhibition mechanism. Overall, our study supports the potential use of A. belladonna as an alkaloid source with AChE inhibitory activity.[Formula: see text].

An Overview of Antennal Esterases in Lepidoptera.

Lepidoptera are used as a model for the study of insect olfactory proteins. Among them, odorant degrading enzymes (ODEs), that degrade odorant molecules to maintain the sensitivity of antennae, have received less attention. In particular, antennal esterases (AEs; responsible for ester degradation) are crucial for intraspecific communication in Lepidoptera. Currently, transcriptomic and genomic studies have provided AEs in several species. However, efforts in gene annotation, classification, and functional assignment are still lacking. Therefore, we propose to combine evidence at evolutionary, structural, and functional level to update ODEs as well as key information into an easier classification, particularly of AEs. Finally, the kinetic parameters for putative inhibition of ODEs are discussed in terms of its role in future integrated pest management (IPM) strategies.

Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach.

Adenovirus 36 (Ad-36) is related to human obesity due to its adipogenic activity mediated by the early 4 open reading frame 1 (E4orf1) protein. Mechanisms underlying the adipogenic effect of E4orf1 are not completely understood; however, the proliferation and differentiation of fat cells are increased through the activation of the phosphatidyl inositol 3 kinase pathway by binding proteins containing PDZ domain. This study characterized E4orf1 tridimensional structure and analyzed its interactions with PDZ domain-containing proteins in order to provide new information about the behavior of this viral protein and its targets, which could provide an interesting druggable target for obesity-related cardiometabolic alterations. In silico strategies such as homology modeling, docking, and molecular dynamics (MD) were used to study the interaction of E4orf1 with five PDZ domains of disk large homolog 1 (PDZ-1 and PDZ-2), membrane-associated guanylate kinase 1 (PDZ-3), and multi-PDZ domain protein 1 (PDZ-7 and PDZ-10). Mutagenesis analysis of selected residues was performed to evaluate their effects on the stabilization of E4orf1:PDZ complexes. MD simulations showed that the E4orf1:PDZ10 complex was more stable than the others ones. The highly hydrophobic residues at the C-terminal region (114-125) of the E4orf1 are essential in the initial phase stabilization of the complexes. Moreover, the residues 80-85 in the core region contribute to longer stabilization of the E4orf1:PDZ10 complex, a result that was confirmed by in silico mutagenesis. In conclusion, E4orf1 forms a stable complex with PDZ10 domain, and the residues 80-85 are of particular importance. The characterization of E4orf1 interactions with PDZ domains provides an initial approach to discover druggable targets for Ad-36-induced obesity.

Analysis of the grapevine moth Lobesia botrana antennal transcriptome and expression of odorant-binding and chemosensory proteins.

The grapevine moth, Lobesia botrana, is considered a harmful pest for vineyards in Chile as well as in North America and Europe. Currently, monitoring and control methods of L. botrana are based on its main sex pheromone component, being effective for low population densities. In order to improve control methods, antennal olfactory proteins in moths, such as odorant-binding proteins (OBPs) and odorant receptors (ORs) have been studied as promising targets for the discovery of new potent semiochemicals, which have not been reported for L. botrana. Therefore, the objective of this study was to identify the repertoire of proteins related to chemoreception in L. botrana by antennal transcriptome and analyze the relative expression of OBPs and CSPs in male and female antennae. Through next-generation sequencing of the antennal transcriptome by Ilumina HiSeq2500 we identified a total of 118 chemoreceptors, from which 61, 42 and 15 transcripts are related to ORs, ionotropic receptors (IRs) and gustatory receptors (GRs), respectively. Furthermore, RNA-Seq data revealed 35 transcripts for OBPs and 18 for chemosensory proteins (CSPs). Analysis by qRT-PCR showed 20 OBPs significantly expressed in female antennae, while 5 were more expressed in males. Similarly, most of the CSPs were significantly expressed in female than male antennae. All the olfactory-related sequences were compared with homologs and their phylogenetic relationships elucidated. Finally, our findings in relation to the improvement of L. botrana management are discussed.

Monitoring in a predator-prey systems via a class of high order observer design.

The goal of this work is the monitoring of the corresponding species in a class of predator-prey systems, this issue is important from the ecology point of view to analyze the population dynamics. The above is done via a nonlinear observer design which contains on its structure a high order polynomial form of the estimation error. A theoretical frame is provided in order to show the convergence characteristics of the proposed observer, where it can be concluded that the performance of the observer is improved as the order of the polynomial is high. The proposed methodology is applied to a class of Lotka-Volterra systems with two and three species. Finally, numerical simulations present the performance of the proposed observer.