scholarly journals Maize Stem Buckling Failure is Dominated by Morphological Factors

2019 ◽  
Author(s):  
Christopher J Stubbs ◽  
Ryan Larson ◽  
Douglas D Cook
Keyword(s):  
In Silico ◽  
Structural Strength ◽  
Biological Activities ◽  
Bioenergy Crops ◽  
Tissue Properties ◽  
Three Point Bending ◽  
Geometric Factors ◽  
X Ray Computed ◽  
The Right

AbstractThe maize (Zea mays) stem is a biological structure that must both balance biotic and structural load bearing duties. These competing requirements are particularly relevant in the design of new bioenergy crops. With the right balance between structural and biological activities, it may be possible to design crops that are high-yielding and have digestible biomass. But increased stem digestibility is typically associated with a lower structural strength and higher propensity for lodging. This study investigates the hypothesis that geometric factors are much more influential in determining structural strength than tissue properties. To study these influences, both physical and in silico experiments were used. First, maize stems were tested in three-point bending. Specimen-specific finite element models were created based on x-ray computed tomography scans. Models were validated by comparison with in vitro data. As hypothesized, geometry was found to have a much stronger influence on structural stability than material properties. This information reinforces the notion that deficiencies in tissue strength could be offset by manipulation of stalk morphology, thus allowing the creation of stalks with are both resilient and digestible.HighlightThis study utilized physical and in silico experiments to confirm that geometric parameters are far more influential in determining stalk strength than mechanical tissue stiffnesses.

scholarly journals Maize stalk stiffness and strength are primarily determined by morphological factors

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Christopher J. Stubbs ◽  
Ryan Larson ◽  
Douglas D. Cook
Keyword(s):  
Material Properties ◽  
Structural Strength ◽  
Biological Activities ◽  
Structural Parameters ◽  
Sensitivity Analyses ◽  
Bioenergy Crops ◽  
Tissue Properties ◽  
Three Point Bending ◽  
X Ray Computed ◽  
The Right

AbstractThe maize (Zea mays) stem is a biological structure that must balance both biotic and structural load bearing duties. These competing requirements are particularly relevant in the design of new bioenergy crops. Although increased stem digestibility is typically associated with a lower structural strength and higher propensity for lodging, with the right balance between structural and biological activities it may be possible to design crops that are high-yielding and have digestible biomass. This study investigates the hypothesis that geometric factors are much more influential in determining structural strength than tissue properties. To study these influences, both physical and in silico experiments were used. First, maize stems were tested in three-point bending. Specimen-specific finite element models were created based on x-ray computed tomography scans. Models were validated by comparison with experimental data. Sensitivity analyses were used to assess the influence of structural parameters such as geometric and material properties. As hypothesized, geometry was found to have a much stronger influence on structural stability than material properties. This information reinforces the notion that deficiencies in tissue strength could be offset by manipulation of stalk morphology, thus allowing the creation of stalks which are both resilient and digestible.

α-Glucosidase Inhibition, Antioxidant and Docking Studies of Hydroxycoumarins and their Mono and Bis O-alkylated/acetylated Analogs

2018 ◽  
Vol 15 (2) ◽  
pp. 127-135 ◽  
Author(s):  
Parvesh Singh ◽  
Nomandla Ngcoya ◽  
Ramgopal Mopuri ◽  
Nagaraju Kerru ◽  
Neha Manhas ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Activities ◽  
Wide Spectrum ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Catalytic Site ◽  
Docking Simulations ◽  
In Silico Docking ◽  
Anti Oxidant

Background: Diabetes Mellitus (DM) is a complex metabolic disease illustrated by abnormally high levels of plasma glucose or hyperglycaemia. Accordingly, several α-glucosidase inhibitors have been developed for the treatment of diabetes and other degenerative disorders. While, a coumarin ring has the privilege to represent numerous natural and synthetic compounds with a wide spectrum of biological activities e.g. anti-cancer, anti-HIV, anti-viral, anti-malarial, anti-microbial, anti-convulsant, anti-hypertensive properties. Besides this, coumarins have also shown potential to inhibit α-glucosidase leading to a generation of new promising antidiabetic agents. However, the testing of O-substituted coumarins for α-glucosidase inhibition has evaded the attention of medicinal chemists. Methods: For O-alkylation/acetylation reactions, the hydroxyl coumarins (A-B) initially activated by K2CO3 in dry DMF were reacted with variedly substituted haloalkanes at room temperature under nitrogen. The synthesized compounds were tested for their α-glucosidase (from Saccharomyces cerevisiae) inhibitory activity and anti-oxidant activity using DPPH radical scavenging activity. In silico docking simulations were conducted using CDocker module in DS (Accelrys) to explore the binding modes of the representative compounds in the catalytic site of α-glucosidase. Results: All the coumarin analogues (A1, B1, A2-A10, B2-B8) including their precursors (A-B) were evaluated for their in vitro α-glucosidase inhibition using acarbose as a standard inhibitor. All the mono O-alkylated coumarins (except A1) showed significant (p <0.05) α-glucosidase inhibition relative to the hydroxyl coumarin (A) with IC50 values ranging between 11.084±0.117 to 145.24± 29.22 µg/mL. Compound 7-(benzyloxy)-4, 5-dimethyl-2H-chromen-2-one (A9) bearing a benzyl group (Ph-CH2-) at position 7 showed a remarkable (p <0.05) increase in the activity (IC50 = 11.084±0.117 µg/mL), almost four-fold more than acarbose (IC50 = 40.578±5.999 µg/mL). The introduction of –NO2 group dramatically improved the anti-oxidant activity of coumarin, while the O-alkylation/acetylation decreased the activity. Conclusion: The present study describes the synthesis of functionalized coumarins and their evaluation for α-glucosidase inhibition and antioxidant activity under in vitro conditions. Based on IC50 data, the mono O-alkylated coumarins were observed to be stronger inhibitors of α-glucosidase with respect to their bis O-alkylated analogues. Coumarin (A9) bearing O-benzyloxy group displayed the strongest α-glucosidase inhibition, even higher than the standard inhibitor acarbose. The coumarin (A10) bearing –NO2 group showed the highest anti-oxidant activity amongst the synthesized compounds, almost comparable to the ascorbic acid. Finally, in silico docking simulations revealed the role of hydrogen bonding and hydrophobic forces in locking the compounds in catalytic site of α-glucosidase.

Chalcones: As potent α-amylase enzyme inhibitors; synthesis, in vitro, and in silico studies

2020 ◽  
Vol 16 ◽  
Author(s):  
Mahboob Ali ◽  
Momin Khan ◽  
Khair Zaman ◽  
Abdul Wadood ◽  
Maryam Iqbal ◽  
...  
Keyword(s):  
In Silico ◽  
Enzyme Inhibitors ◽  
Biological Activities ◽  
Condensation Reaction ◽  
Type Ii Diabetes Mellitus ◽  
Spectroscopic Techniques ◽  
Chalcone Derivatives ◽  
In Silico Studies ◽  
Wide Range

: Background: The inhibition of α-amylase enzyme is one of the best therapeutic approach for the management of type II diabetes mellitus. Chalcone possesses a wide range of biological activities. Objective: In the current study chalcone derivatives (1-17) were synthesized and evaluated their inhibitory potential against α-amylase enzyme. Method: For that purpose, a library of substituted (E)-1-(naphthalene-2-yl)-3-phenylprop-2-en-1-ones was synthesized by ClaisenSchmidt condensation reaction of 2-acetonaphthanone and substituted aryl benzaldehyde in the presence of base and characterized via different spectroscopic techniques such as EI-MS, HREI-MS, 1H-, and 13C-NMR. Results: Sixteen synthetic chalcones were evaluated for in vitro porcine pancreatic α-amylase inhibition. All the chalcones demonstrated good inhibitory activities in the range of IC50 = 1.25 ± 1.05 to 2.40 ± 0.09 μM as compared to the standard commercial drug acarbose (IC50 = 1.34 ± 0.3 μM). Conclusion: Chalcone derivatives (1-17) were synthesized, characterized, and evaluated for their α-amylase inhibition. SAR revealed that electron donating groups in the phenyl ring have more influence on enzyme inhibition. However, to insight the participation of different substituents in the chalcones on the binding interactions with the α-amylase enzyme, in silico (computer simulation) molecular modeling analyses were carried out.

Preparation, characterization, and in vitro-in silico biological activities of Jatropha pelargoniifolia extract loaded chitosan nanoparticles

2021 ◽  
pp. 120867
Author(s):  
Mohammed S. Alqahtani ◽  
Hanan M. Al-Yousef ◽  
Ali S. Alqahtani ◽  
Md Tabish Rehman ◽  
Mohamed F. AlAjmi ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Activities ◽  
Chitosan Nanoparticles

Novel in vitro and in silico insights of the multi-biological activities and chemical composition of Bidens tripartita L.

2018 ◽  
Vol 111 ◽  
pp. 525-536 ◽  
Author(s):  
Sengul Uysal ◽  
Asli Ugurlu ◽  
Gokhan Zengin ◽  
Mehmet Cengiz Baloglu ◽  
Yasemin Celik Altunoglu ◽  
...  
Keyword(s):  
Chemical Composition ◽  
In Silico ◽  
Biological Activities ◽  
Bidens Tripartita

scholarly journals Investigation of biological activities of Colocasia gigantea Hook.f. leaves and PASS prediction, in silico molecular docking with ADME/T analysis of its isolated bioactive compounds

2020 ◽  
Author(s):  
Safaet Alam ◽  
Nazim Uddin Emon ◽  
Mohammad A. Rashid ◽  
Mohammad Arman ◽  
Mohammad Rashedul Haque
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
In Silico ◽  
Castor Oil ◽  
Biological Activities ◽  
Kappa Opioid Receptor ◽  
Soluble Extract ◽  
Docking Score

AbstractBackgroundColocasia gigantea is locally named as kochu and also better known due to its various healing power. This research is to investigate the antidiarrheal, antimicrobial, and antioxidant possibilities of the methanol soluble extract of Colocasia gigantea.MethodsAntidiarrheal investigation was performed by using in vivo castor oil induced diarrheal method where as in vitro antimicrobial and antioxidant investigation have been implemented by disc diffusion and DPPH scavenging method respectively. Moreover, in silico studies were followed by molecular docking analysis of several secondary metabolites were appraised with Schrödinger-Maestro v 11.1.ResultsThe induction of plant extract (200 and 400 mg/kg, b.w, p.o), the castor oil mediated diarrhea has been minimized 19.05 % (p < 0.05) and 42.86 % (p < 0.001) respectively. The methanolic extract of C. gigantea showed mild sensitivity against almost all the tested strains but it shows high consistency of phenolic content and furthermore yielded 67.68 μg/mL of IC50 value in the DPPH test. The higher and lower binding affinity was shown in beta-amyrin and monoglyceryl stearic acid against the kappa-opioid receptor (PDB ID: 4DJH) with a docking score of -3.28 kcal/mol and -6.64 kcal/mol respectively. In the antimicrobial investigation, Penduletin and Beta-Amyrin showed the highest and lowest binding affinity against the selected receptors with the docking score of -8.27 kcal/mol and -1.66 kcal/mol respectively.ConclusionThe results of our scientific research reflect that the methanol soluble extract of C. gigantea is safe which may provide possibilities of alleviation of diarrhea and as a potential wellspring of antioxidants which can be considered as an alternate source for exploration of new medicinal products.

scholarly journals Utilization Of Nano Ethanolic Extract Combination Chamber Bitter (Phyllanthus Niruri L.) And Garlic (Allium Sativum L.) As A Natural Immunomodulator In Nanoherbal Development, In Silico And In Vitro Study

2017 ◽  
Vol 2 (02) ◽  
pp. 110
Author(s):  
Kadek Hendra Darmawan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Allium Sativum ◽  
In Vitro Study ◽  
Ethanolic Extract ◽  
Phagocytic Index ◽  
Phyllanthus Niruri ◽  
The Right ◽  
Phagocytosis Activity

The Filantin compounds in chamber bitter (<em>Phyllanthus niruri</em> L.) and lectin in garlic (<em>Allium sativum</em> L.) was proven as immunomudulatory agents through interaction with <em>Toll-Like Reseptors</em> (TLR) which have role in innate immune responds. Immunomodulators drug available on the market still have many shortcomings such as the low potential. Drug developing by nanotechnology is the right solution to increase the potential of the drug by increasing the absorption and minimize the dose. This research aimed to know the interaction of filantin and lectin with TLR2-TLR1 receptors through <em>molecular docking</em> and produce the nanoemulsion combination of chamber bitter and garlic ethanolic extracts that have phagocytosis activity. <em>In silico </em>assay through <em>molecular docking</em> showed that filantin has affinity for binding to TLR2-TLR1, docking score of lectin (-33,5389) was lower than the filantin (-31.5112). That means lectin has higher affinity for binding to TLR2-TLR1. Nanoemulsion was formulated by SNEDDS methods with composition of co-surfactant: surfactant: oil is 1: 5,25: 1. The nanoemulsion stable at 0,414% (w/v). <em>In vitro</em> assay of phagocytic index (5,03) and ratio (95%) showed that the formulation with nanoemulsion of the combination has higher phagocyte index and ratio than the formulation without nanoemulsion or even the positive controls.

scholarly journals Effects of nicotinic acetylcholine receptor-activating alkaloids on anxiety-like behavior in zebrafish

2021 ◽  
Author(s):  
Ainhoa Alzualde ◽  
Oihane Jaka ◽  
Diogo A. R. S. Latino ◽  
Omar Alijevic ◽  
Iñaki Iturria ◽  
...  
Keyword(s):  
Acetylcholine Receptor ◽  
Nicotinic Acetylcholine Receptor ◽  
In Silico ◽  
Biological Activities ◽  
Nicotinic Acetylcholine ◽  
Diverse Range ◽  
In Silico Docking ◽  
Docking Model ◽  
Behavioral Paradigm

AbstractAlkaloids are a structurally complex group of natural products that have a diverse range of biological activities and significant therapeutic applications. In this study, we examined the acute, anxiolytic-like effects of nicotinic acetylcholine receptor (nAChR)-activating alkaloids with reported neuropharmacological effects but whose effects on anxiety are less well understood. Because α4β2 nAChRs can regulate anxiety, we first demonstrated the functional activities of alkaloids on these receptors in vitro. Their effects on anxiety-like behavior in zebrafish were then examined using the zebrafish novel tank test (NTT). The NTT is a relatively high-throughput behavioral paradigm that takes advantage of the natural tendency of fish to dive down when stressed or anxious. We report for the first time that cotinine, anatabine, and methylanatabine may suppress this anxiety-driven zebrafish behavior after a single 20-min treatment. Effective concentrations of these alkaloids were well above the concentrations naturally found in plants and the concentrations needed to induce anxiolytic-like effect by nicotine. These alkaloids showed good receptor interactions at the α4β2 nAChR agonist site as demonstrated by in vitro binding and in silico docking model, although somewhat weaker than that for nicotine. Minimal or no significant effect of other compounds may have been due to low bioavailability of these compounds in the brain, which is supported by the in silico prediction of blood–brain barrier permeability. Taken together, our findings indicate that nicotine, although not risk-free, is the most potent anxiolytic-like alkaloid tested in this study, and other natural alkaloids may regulate anxiety as well.

scholarly journals Synthesis and Evaluation of Biological Activities of Bis(spiropyrazolone)cyclopropanes: A Potential Application against Leishmaniasis

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4960
Author(s):  
Olalla Barreiro-Costa ◽  
Gabriela Morales-Noboa ◽  
Patricio Rojas-Silva ◽  
Eliana Lara-Barba ◽  
Javier Santamaría-Aguirre ◽  
...  
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
In Silico ◽  
Potential Application ◽  
Mammalian Cells ◽  
Biological Activities ◽  
Antioxidant Properties ◽  
Therapeutic Use ◽  
Derivatives Of

This work focuses on the search and development of drugs that may become new alternatives to the commercial drugs currently available for treatment of leishmaniasis. We have designed and synthesized 12 derivatives of bis(spiropyrazolone)cyclopropanes. We then characterized their potential application in therapeutic use. For this, the in vitro biological activities against three eukaryotic models—S. cerevisiae, five cancer cell lines, and the parasite L. mexicana—were evaluated. In addition, cytotoxicity against non-cancerous mammalian cells has been evaluated and other properties of interest have been characterized, such as genotoxicity, antioxidant properties and, in silico predictive adsorption, distribution, metabolism, and excretion (ADME). The results that we present here represent a first screening, indicating two derivatives of bis(spiropyrazolone)cyclopropanes as good candidates for the treatment of leishmaniasis. They have good specificity against parasites with respect to mammalian cells.

scholarly journals Analysis of the toxicological and pharmacokinetic profile of Kaempferol-3-O-β-D-(6”-E-p-coumaryl) glucopyranoside - Tiliroside: in silico, in vitro and ex vivo assay

2023 ◽  
Vol 83 ◽  
Author(s):  
A. P. Sousa ◽  
D. A. Fernandes ◽  
M. D. L. Ferreira ◽  
L. V. Cordeiro ◽  
M. F. V. Souza ◽  
...  
Keyword(s):  
In Silico ◽  
Ex Vivo ◽  
Biological Activities ◽  
In Silico Analysis ◽  
Pharmacokinetic Profile ◽  
Toxicity Assessment ◽  
Cellular Toxicity ◽  
Cellular Protection ◽  
Promising Therapeutic Approach

Abstract Tiliroside is a glycosidic flavonoid present in many plants species including Helicteres velutina K. Schum (Malvaceae sensu lato), commonly known in Brazil as “pitó”. This molecule has been shown to have many biological activities, however no study has been carried out to investigate the toxicity of this substance. The present work aimed to evaluate the possible cellular toxicity in silico, in vitro and ex-vivo of the kaempferol-3-O-β-D-(6”-E-p-coumaroyl) glucopyranoside (tiliroside), through chemical structure analysis, toxicity assessment and predictive bioactive properties, using human samples for in vitro and ex-vivo tests. The in silico analysis suggests that tiliroside exhibited great absorption index when penetrating biological membranes. In addition, it also displayed considerable potential for cellular protection against free radicals, and anticarcinogenic, antioxidant, antineoplastic, anti-inflammatory, anti-hemorrhagic and antithrombotic activities. The assessment of the hemolytic and genotoxic effects of tiliroside showed low hemolysis rates in red blood cells and absence of cellular toxicity in the oral mucosa cells. The data obtained indicate that this molecule could be a promising therapeutic approach as a possible new drug with biotechnological potential.

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