scholarly journals ATIVIDADE INIBITÓRIA DE PESTICIDAS PIRETROIDES SOBRE A GLUTATIONA S-TRANSFERASE

Química Nova ◽  
2021 ◽  
Author(s):  
Eliane Ribeiro ◽  
Mihaela Badea ◽  
Danilo Ribeiro ◽  
Andressa Costa ◽  
Djanira dos Santos ◽  
...  
Keyword(s):  
Surface Waters ◽  
In Silico ◽  
Competitive Inhibition ◽  
Environmental Contaminants ◽  
The Other ◽  
Inhibition Mechanism ◽  
Glutathione S Transferase ◽  
Pyrethroid Pesticides ◽  
Rivers And Lakes ◽  
Ic50 Values

INHIBITORY ACTIVITY OF PYRETHROID PESTICIDES ON GLUTATHIONE S-TRANSFERASE. Glutathione S-transferase (GST) is one of the enzymes used to evaluate the effects caused by environmental contaminants. The aim of this work was to study the effects of four pyrethroid compounds (allethrin, cypermethrin, deltamethrin and fenpropathrin) on the catalytic activity of GST and to estimate the potential for environmental contamination in silico of these insecticides. Spectrophotometric analyses showed that the activity of the GST enzyme was inhibited by the four pesticides, with the values for the inhibition constant (Ki) varying from 0.12 to 20 µmol L-1, with the following order of inhibition from the highest to the lowest Ki value: deltamethrin > cypermethrin > allethrin > fenpropathrin. They presented a competitive and non-competitive inhibition mechanism depending on the compound. The IC50 values (concentration that inhibits 50% of the enzyme activity) showed the insecticide deltamethrin with greater inhibitory capacity, since it reduced the activity of the GST enzyme by half, even though it was in a lower concentration in relation to the other analyzed compounds. The in silico evaluation indicated the possibility of most of the insecticides contaminating the surface waters (rivers and lakes) adhered to the suspended sediment, but did not show any potential for contamination of groundwater through leaching.

Part I Introduction, 2 The Concept and Reality of the International Watercourse System

2019 ◽  
Author(s):  
McCaffrey Stephen C
Keyword(s):  
Surface Water ◽  
Fresh Water ◽  
Surface Waters ◽  
Water System ◽  
Hydrologic Cycle ◽  
The Other ◽  
System P ◽  
Rivers And Lakes ◽  
Condensation Surface ◽  
Absolute Control

This chapter examines the behavior of Earth’s water system and the concept of the international watercourse. Most of the water on Earth is in constant motion in the hydrologic cycle, which consists of the evaporation of water into the atmosphere, chiefly from the sea, and its return to Earth through precipitation and condensation. Surface waters contained in rivers and lakes are merely one small part of Earth’s hydrologic cycle. Because there is always groundwater underlying, and related to, surface water, any attempt to regulate one without addressing the other would be futile. Moreover, the constant movement of Earth’s water through the hydrologic cycle means that it would be futile for any one state to attempt to subject fresh water within its borders to absolute control.

In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 1,2,5-thiadiazole Derivative

2019 ◽  
Vol 15 (5) ◽  
pp. 445-455 ◽  
Author(s):  
Suraj N. Mali ◽  
Sudhir Sawant ◽  
Hemchandra K. Chaudhari ◽  
Mustapha C. Mandewale
Keyword(s):  
Molecular Docking ◽  
Dna Cleavage ◽  
In Silico ◽  
Oral Absorption ◽  
Inhibition Mechanism ◽  
Hydrogen Binding ◽  
Docking Score ◽  
Antibacterial Screening ◽  
Mycobacteria Tuberculosis

Background: : Thiadiazole not only acts as “hydrogen binding domain” and “two-electron donor system” but also as constrained pharmacophore. Methods:: The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1, 2,5-thiadiazol-3-yl) oxy) propyl) amino)- 2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology involves preparation of 4-morpholino-1, 2,5-thiadiazol-3-ol by hydroxylation of 4-(4-chloro-1, 2,5-thiadiazol-3-yl) morpholine followed by condensation with 2-(chloromethyl) oxirane to afford 4-(4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol- 3-yl) morpholine. Oxirane ring of this compound was opened by treating with 2-amino-2-methyl propan-1- ol to afford the target compound TML-Hydroxy. Structures of the synthesized compounds have been elucidated by NMR, MASS, FTIR spectroscopy. Results: : The DSC study clearly showed that the compound 4-maleate salt is crystalline in nature. In vitro antibacterial inhibition and little potential for DNA cleavage of the compound 4 were explored. We extended our study to explore the inhibition mechanism by conducting molecular docking, ADMET and molecular dynamics analysis by using Schrödinger. The molecular docking for compound 4 showed better interactions with target 3IVX with docking score of -8.508 kcal/mol with respect to standard ciprofloxacin (docking score= -3.879 kcal/mol). TML-Hydroxy was obtained in silico as non-carcinogenic and non-AMES toxic with good percent human oral absorption profile (69.639%). TML-Hydroxy showed the moderate inhibition against Mycobacteria tuberculosis with MIC 25.00 μg/mL as well as moderate inhibition against S. aureus, Bacillus sps, K. Pneumoniae and E. coli species. Conclusion: : In view of the importance of the 1,2,5-thiadiazole moiety involved, this study would pave the way for future development of more effective analogs for applications in medicinal field.

scholarly journals Deepening of In Silico Evaluation of SARS-CoV-2 Detection RT-qPCR Assays in the Context of New Variants

Genes ◽  
2021 ◽  
Vol 12 (4) ◽  
pp. 565
Author(s):  
Mathieu Gand ◽  
Kevin Vanneste ◽  
Isabelle Thomas ◽  
Steven Van Gucht ◽  
Arnaud Capron ◽  
...  
Keyword(s):  
Performance Evaluation ◽  
Severe Acute Respiratory Syndrome ◽  
In Silico ◽  
The Other ◽  
Viral Rna ◽  
Potential Threat ◽  
The World

For 1 year now, the world is undergoing a coronavirus disease-2019 (COVID-19) pandemic due to the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The most widely used method for COVID-19 diagnosis is the detection of viral RNA by RT-qPCR with a specific set of primers and probe. It is important to frequently evaluate the performance of these tests and this can be done first by an in silico approach. Previously, we reported some mismatches between the oligonucleotides of publicly available RT-qPCR assays and SARS-CoV-2 genomes collected from GISAID and NCBI, potentially impacting proper detection of the virus. In the present study, 11 primers and probe sets investigated during the first study were evaluated again with 84,305 new SARS-CoV-2 unique genomes collected between June 2020 and January 2021. The lower inclusivity of the China CDC assay targeting the gene N has continued to decrease with new mismatches detected, whereas the other evaluated assays kept their inclusivity above 99%. Additionally, some mutations specific to new SARS-CoV-2 variants of concern were found to be located in oligonucleotide annealing sites. This might impact the strategy to be considered for future SARS-CoV-2 testing. Given the potential threat of the new variants, it is crucial to assess if they can still be correctly targeted by the primers and probes of the RT-qPCR assays. Our study highlights that considering the evolution of the virus and the emergence of new variants, an in silico (re-)evaluation should be performed on a regular basis. Ideally, this should be done for all the RT-qPCR assays employed for SARS-CoV-2 detection, including also commercial tests, although the primer and probe sequences used in these kits are rarely disclosed, which impedes independent performance evaluation.

scholarly journals Sex Differentiation in Amphibians: Effect of Temperature and Its Influence on Sex Reversal

2021 ◽  
pp. 1-11
Author(s):  
Adrián Ruiz-García ◽  
Álvaro S. Roco ◽  
Mónica Bullejos
Keyword(s):  
Sexual Differentiation ◽  
Sex Differentiation ◽  
Environmental Contaminants ◽  
Natural Populations ◽  
Sex Reversal ◽  
The Other ◽  
Effect Of Temperature ◽  
Amphibian Species ◽  
Expected Increase

The role of environmental factors in sexual differentiation in amphibians is not new. The effect of hormones or hormone-like compounds is widely demonstrated. However, the effect of temperature has traditionally been regarded as something anecdotal that occurs in extreme situations and not as a factor to be considered. The data currently available reveal a different situation. Sexual differentiation in some amphibian species can be altered even by small changes in temperature. On the other hand, although not proven, it is possible that temperature is related to the appearance of sex-reversed individuals in natural populations under conditions unrelated to environmental contaminants. According to this, temperature, through sex reversal (phenotypic sex opposed to genetic sex), could play an important role in the turnover of sex-determining genes and in the maintenance of homomorphic sex chromosomes in this group. Accordingly, and given the expected increase in global temperatures, growth and sexual differentiation in amphibians could easily be affected, altering the sex ratio in natural populations and posing major conservation challenges for a group in worldwide decline. It is therefore particularly urgent to understand the mechanism by which temperature affects sexual differentiation in amphibians.

scholarly journals In Silico Bioactive Peptide Prediction from The Enzymatic Hydrolysates of Edible Seaweed Rubisco Large Chain

2021 ◽  
Vol 21 (12) ◽  
pp. 615-625
Author(s):  
Ayse Kose
Keyword(s):  
In Silico ◽  
Bioactive Peptides ◽  
Antioxidant Properties ◽  
In Silico Analysis ◽  
Bioactive Peptide ◽  
Bioactive Substances ◽  
Edible Seaweed ◽  
Ic50 Values ◽  
Peptide Prediction ◽  
Ancient Food

Seaweeds are one of the ancient food supplements on Earth. Especially Asian countries use seaweeds as the fundamental ingredient in their cuisine. Seaweeds are photosynthetic organisms living in aquatic ecosystems and in the coastal territories. Seaweeds out of farm areas are frequently observed as coastal wastes. However, seaweeds are outstanding sources for bioactive substances and investigation bioactive properties of seaweed RuBisCO has never been done. RuBisCO is the most abundant protein on Earth but a vast amount of RuBisCO goes through waste. In this study, bioactive peptide prediction of frequently consumed seaweed RuBisCO proteins were analyzed in silico to identify possible bioactive peptides as substitute or support for grain, meat, and dairy based bioactive peptides. A huge portion of peptides were di-, tri- peptides with IC50 values less than 300 µM according to the comparison of BIOPEP database. Including gastric digestion, more than half of the peptides showed DDP-IV and ACE inhibitory activity followed by antioxidant properties. Also, novel antiinflammatory and anti-cancer peptides were found through in silico analysis.

scholarly journals (Phenylamino)pyrimidine-1,2,3-triazole derivatives as analogs of imatinib: searching for novel compounds against chronic myeloid leukemia

2021 ◽  
Vol 17 ◽  
pp. 2260-2269
Author(s):  
Luiz Claudio Ferreira Pimentel ◽  
Lucas Villas Boas Hoelz ◽  
Henayle Fernandes Canzian ◽  
Frederico Silva Castelo Branco ◽  
Andressa Paula de Oliveira ◽  
...  
Keyword(s):  
Chronic Myeloid Leukemia ◽  
Tyrosine Kinase ◽  
Myeloid Leukemia ◽  
Kinase Inhibitors ◽  
Competitive Inhibition ◽  
Leukemia Cell ◽  
Docking Studies ◽  
Leukemia Cell Line ◽  
Inhibition Mechanism ◽  
Triazole Derivatives

The enzyme tyrosine kinase BCR-Abl-1 is the main molecular target in the treatment of chronic myeloid leukemia and can be competitively inhibited by tyrosine kinase inhibitors such as imatinib. New potential competitive inhibitors were synthesized using the (phenylamino)pyrimidine-pyridine (PAPP) group as a pharmacophoric fragment, and these compounds were biologically evaluated. The synthesis of twelve new compounds was performed in three steps and assisted by microwave irradiation in a 1,3-dipolar cycloaddition to obtain 1,2,3-triazole derivatives substituted on carbon C-4 of the triazole nucleus. All compounds were evaluated for their inhibitory activities against a chronic myeloid leukemia cell line (K562) that expresses the enzyme tyrosine kinase BCR-Abl-1 and against healthy cells (WSS-1) to observe their selectivity. Three compounds showed promising results, with IC50 values between 1.0 and 7.3 μM, and were subjected to molecular docking studies. The results suggest that such compounds can interact at the same binding site as imatinib, probably sharing a competitive inhibition mechanism. One compound showed the greatest interaction affinity for BCR-Abl-1 in the docking studies.

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