Multi-Objective Modeling of Herbicidal Activity from an Environmentally Friendly Perspective

2017 ◽  
Vol 2 (2) ◽  
pp. 16-26 ◽  
Author(s):  
Joyce K Daré ◽  
Stephen J Barigye ◽  
Matheus P. Freitas
Keyword(s):  
Weed Management ◽  
Photosynthetic Electron Transport ◽  
Structural Features ◽  
Herbicidal Activity ◽  
Soil Sorption ◽  
Qspr Model ◽  
Multi Objective ◽  
Validation Parameters ◽  
Triazine Derivatives ◽  
Qspr Modeling

Despite the attractiveness in weed management, herbicides can produce several hazardous effects due to their persistence in the environment. It is therefore important to strike a balance between the herbicidal activity and ecotoxicological profile. The aim of the present paper is to perform a multi-objective QSPR modeling of the bioactivity and soil sorption profile of a dataset of triazine derivatives, in order to gain understanding on the structural features favoring both high herbicidal activity and low soil sorption. To this end, the Photosynthetic Electron Transport (PET) inhibitory activity and the logKOC are selected, and a MIA-QSPR model is built for the pI50/log Koc ratio. The obtained model presented satisfactory performance evidenced by the calibration and validation parameters. Structural interpretation of the built model is performed using the recently implemented MIA-Plot tool, providing important guidelines on the structural moieties related with high pI50/logKOC ratio values as a desirable requirement in the development of high activity and eco-friendly triazines.

Chemometric Modeling of Structurally Diverse Carbamates for the Inhibition of Acetylcholinesterase (AChE) Enzyme in Alzheimer's Disease

2020 ◽  
Vol 5 (3) ◽  
pp. 6-60 ◽  
Author(s):  
Vinay Kumar ◽  
Achintya Saha
Keyword(s):  
Inhibitory Activity ◽  
Enzyme Inhibitors ◽  
Quantitative Structure Activity Relationship ◽  
Structural Features ◽  
Pharmacophore Modeling ◽  
Docking Studies ◽  
2D Qsar ◽  
Validation Parameters ◽  
Acetylcholinesterase Enzyme ◽  
Pharmacophore Models

In this research, we have developed two-dimensional quantitative structure-activity relationship (2D-QSAR) and group-based QSAR (GQSAR) models employing a dataset of 78 carbamate derivatives (acetylcholinesterase enzyme inhibitors). The developed models were validated using various stringent validation parameters. From the insights obtained from the developed 2D-QSAR and GQSAR models, we have found that the structural features appearing in the models are responsible for the enhancement of the inhibitory activity against the AChE enzyme. Furthermore, we have performed the pharmacophore modeling to unveil the structural requirements for the inhibitory activity. Additionally, molecular docking studies were performed to understand the molecular interactions involved in binding, and the results are then correlated with the requisite structural features obtained from the QSAR and pharmacophore models.

Cyanoacrylate Inhibitors of Photosynthetic Electron Transport in Atrazine Susceptible and Atrazine Resistant Brassica Chloroplasts

1987 ◽  
Vol 42 (6) ◽  
pp. 670-673 ◽  
Author(s):  
John N. Phillips ◽  
John L. Huppatz
Keyword(s):  
Electron Transport ◽  
Inhibitory Activity ◽  
Photosynthetic Electron Transport ◽  
Resistant Mutant ◽  
Herbicidal Activity ◽  
Optical Isomers ◽  
Wild Type ◽  
Specific Receptor ◽  
Receptor Sites ◽  
Alkyl Moiety

Comparison of the p/50 values for a series of cyanoacrylate derivatives in chloroplasts isolated from atrazinc susccptiblc (wild type) and atrazine resistant (mutant) Brassica napus biotvpes reveal that the degree and direction of discrimination can vary from being 200- fold more active against the wild type to 10-fold more active against the mutant. There appears to be a direct correlation between the level of inhibitory activity in thylakoids isolated from “susceptible” chloroplasts and the level of discrimination between “susceptible” and “resistant” chloroplasts - a correlation which can be improved by allowing for variations in molecular hydrophobicity. Studies with optically active ethoxyethyl-3-alkyl-2-cyano-3-α-methylbenzylamino acrylates suggest that there are specific receptor sites present in both “susceptible” and “resistant” chloroplasts for both the a-methylbenzyl chiral centre and the 3-alkyl moiety. There is a direct relationship between photosynthetic electron transport inhibitory activity and herbicidal activity of optical isomers.

Photoautotrophic Cultured Plant Cells: A Novel System to Survey New Photosynthetic Electron Transport Inhibitors

1991 ◽  
Vol 46 (7-8) ◽  
pp. 563-568 ◽  
Author(s):  
Fumihiko Sato ◽  
Yasuyuki Yamada ◽  
Sang Soo Kwak ◽  
Katsunori Ichinose ◽  
Mitsuhiro Kishida ◽  
...  
Keyword(s):  
Electron Transport ◽  
Cultured Cells ◽  
Plant Cells ◽  
Photosynthetic Electron Transport ◽  
Herbicidal Activity ◽  
Marchantia Polymorpha ◽  
Hill Reaction ◽  
Transport Inhibitors ◽  
Comparison Of The Results ◽  
The Hill

Abstract The responses of photoautotrophic (PA) cultured cells of tobacco (Nicotiana tabacum cv. Samsun NN) and liverwort (Marchantia polymorpha L.) to thirty-eight cyclohexanedione derivatives were surveyed. Each derivative was also tested for inhibitory activity on photosynthetic electron transport (PET), using isolated thylakoids, and herbicidal activity, using seed­ lings and mature plants. Comparison of the results from the different assays showed that the responses of PA cells to each com pound correlated more closely with the responses of seed­ lings and mature plants than did the results of the Hill reaction assays. Our findings suggest that PA cultured cells would be a suitable screening material for identifying potential herbicides with PET-inhibiting activity.

Fungal phytotoxins with potential herbicidal activity: chemical and biological characterization

2015 ◽  
Vol 32 (12) ◽  
pp. 1629-1653 ◽  
Author(s):  
Alessio Cimmino ◽  
Marco Masi ◽  
Marco Evidente ◽  
Stefano Superchi ◽  
Antonio Evidente
Keyword(s):  
Weed Management ◽  
Animal Health ◽  
Herbicidal Activity ◽  
Agricultural Products ◽  
Biological Characterization ◽  
Efficient Tool

Phytotoxins are an efficient tool to design natural safe bioherbicides for weed management. Agricultural products with low or nil risk to human and animal health could be obtained by avoiding the use of pesticides.

QSPR Modeling of Soil Sorption Coefficients (KOC) of Pesticides Using SPA-ANN and SPA-MLR

2009 ◽  
Vol 57 (15) ◽  
pp. 7153-7158 ◽  
Author(s):  
Nasser Goudarzi ◽  
Mohammad Goodarzi ◽  
Mario Cesar Ugulino Araujo ◽  
Roberto Kawakami Harrop Galvão
Keyword(s):  
Soil Sorption ◽  
Qspr Modeling

scholarly journals QSPR MODELS FOR ZETA-POTENTIAL OF NANO-OXIDES PREDICTION

2021 ◽  
Vol 26 (2(78)) ◽  
pp. 101-110
Author(s):  
Stelmakh Stelmakh ◽  
V. E. Kuz’min ◽  
L. M. Ognichenko
Keyword(s):  
Zeta Potential ◽  
Electrostatic Interactions ◽  
Liquid Drop ◽  
Data Curation ◽  
Liquid Drop Model ◽  
Qspr Model ◽  
Laboratory Equipment ◽  
Potential Value ◽  
Erroneous Result ◽  
Qspr Modeling

Nano-QSPR modeling often requires considering variety of factors, if neglected, may lead to erroneous result of the study. Frequently, the data turned out to be inaccurate, incomplete, or fragmentary. Obviously, the quality of experimental data directly depends on many factors: laboratory equipment, organization of internal regulations, skills of researchers, and so on. As a result of violations of algorithms and protocols of initial data streams processing – there are errors and distortions of data, that is why performing a solid multistep data-curation process is crucial for such procedures. Data curation procedure was performed and approximately 60% was rejected (due to various errors, incomplete or absent records for physicochemical parameters or conditions of performed experiment), followed up by using zeta-potential value dataset for 37 various sizes nanoparticles of 14 metal oxides for calculation of 1D SiRMS descriptors as well as «liquid drop» model cross-descriptors. An efficient consensus model was built (R2 = 0.88, R2test = 0.81). Predictive power (R2 = 0.84) of the model was tested using an external set of 5 nano-oxides and the possibility of satisfactory zeta-potential prediction was shown. Prediction of zeta-potential value within domain applicability of obtained QSPR model confirmed using a Williams plot. The interpretation of the final model was carried out and it was found that the contribution of descriptors was distributed between individual descriptors and cross-descriptors by 46% and 54% respectively. The contribution 1D SiRMS descriptors was 59%, the second group – 41% (liquid drop model descriptors – 29%, descriptors characterizing the metal atom – 12%). It was found that the most influential parameters are the characteristics that reflect the nature of the oxides. The parameters of electrostatic interactions have the highest contribution.

scholarly journals Aqueous Extracts Prepared with Young E. globulus Leaves as a Biocide - A Novel Post-Fire Management Strategy of Eucalyptus Stands

2021 ◽  
Author(s):  
Mafalda Pinto
Keyword(s):  
Weed Management ◽  
Eucalyptus Globulus ◽  
Management Strategy ◽  
Fire Management ◽  
Fire Hazard ◽  
Positive Control ◽  
Herbicidal Activity ◽  
Native Forest ◽  
Allelopathic Potential ◽  
Physiological Processes

Along with climate change, the native forest replacement by exotic species, such as Eucalyptus globulus, is contributing to a highly fire-prone environment. Since E. globulus detains several post-fire regeneration strategies, sustainable practices are needed to manage eucalyptus stands. Thus, eucalyptus allelopathic potential can be used for weed control. Therefore, this study aimed at assessing the herbicidal potential of post-fire regenerated E. globulus leaves in Portulaca oleracea, and unraveling the main physiological processes disturbed by biocide application. For this, an aqueous extract prepared with fresh leaves (FLE; 617 gfresh weightL-1) and other with oven-dried leaves (DLE; 250 gdry weightL-1) were prepared and foliar-sprayed twice-a-week at different dilutions in 7-days-old purslane plants. As positive control, glyphosate was used. After five weeks, results revealed that DLE at the highest dose detained the greatest herbicidal activity against P. oleracea. To understand how DLE impacted weed physiology, several biochemical and redox-related parameters were evaluated in purslane plants treated with DLE highest dose. Results suggested an overproduction of hydrogen peroxide, causing severe oxidative damage in roots. Overall, this study showed that young E. globulus dried leaves had powerful herbicidal properties against P. oleracea and can represent a feasible approach for weed management, while reducing fire hazard.

Study of CXCR4 chemokine receptor inhibitors using QSPR and molecular docking methodologies

2019 ◽  
Vol 18 (04) ◽  
pp. 1950018
Author(s):  
Tahereh Mostashari-Rad ◽  
Roya Arian ◽  
Houri Sadri ◽  
Alireza Mehridehnavi ◽  
Marzieh Mokhtari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Metastasis ◽  
Docking Simulation ◽  
Metabolic Stability ◽  
Host Cells ◽  
Structure Property ◽  
Qspr Model ◽  
Cxcr4 Receptor ◽  
Stability And Instability ◽  
Qspr Modeling

CXCR4 is involved in inflammation, cancer metastasis and also HIV-1 entry into immune host cells. In the present research, it was decided to investigate the efficacy of some CXCR4 inhibitors from both pharmacokinetics and pharmacodynamics points of view. Quantitative structure–property relationship (QSPR) approach was applied to model the metabolic stability and instability of the compounds. Using QSPR modeling, it was tried to predict the metabolic stability using new hybrid algorithm which consisted of three different steps: descriptor reduction (PCA), stable–instable classification (KNN) and biological stability prediction (PLS). In the QSPR step, it is shown that the descriptor reduction (PCA) affects the result of the classification procedure (KNN). Besides, the obtained QSPR model can predict the metabolic stability of the stable compounds with [Formula: see text] of 0.98 for train data and of 0.64 for test data. In other words, increment and decrement of stability were followed by the model. Molecular docking simulation was exploited to define the essential interactions of an effective inhibitor with CXCR4 receptor.

scholarly journals Manuka Oil, A Natural Herbicide with Preemergence Activity

Weed Science ◽  
2011 ◽  
Vol 59 (4) ◽  
pp. 464-469 ◽  
Author(s):  
Franck E. Dayan ◽  
J'Lynn Howell ◽  
Jannie P. Marais ◽  
Daneel Ferreira ◽  
Marja Koivunen
Keyword(s):  
Organic Agriculture ◽  
Weed Management ◽  
Herbicidal Activity ◽  
Natural Herbicides ◽  
Systemic Activity ◽  
Soil Persistence ◽  
Natural Herbicide ◽  
Leptospermum Scoparium ◽  
Manuka Oil

Natural herbicides approved in organic agriculture are primarily nonselective burn-down essential oils applied POST. Multiple applications are often required due to their low efficacy. To address this problem, the in vivo herbicidal activity of manuka oil, the essential oil distilled from manuka tree (Leptospermum scopariumJ.R. and G. Forst), was tested on selected broadleaf and grass weeds. While manuka oil exhibited good POST activity when applied in combination with a commercial lemongrass oil–based herbicide, it ultimately demonstrated interesting PRE activity, providing control of large crabgrass seedlings at a rate of 3 L ha−1. Manuka oil and its main active ingredient, leptospermone, were stable in soil for up to 7 d and had half-lives of 18 and 15 d, respectively. The systemic activity of manuka oil addresses many of the current limitations associated with natural herbicides. Additionally, its soil persistence opens up a multitude of new possibilities for the use of manuka oil as a tool for weed management and may be a potential bridge between traditional and organic agriculture.

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