Month: December 2022

Mousavi, Nayereh Sadat published the artcilePredicting the surface tension of mixtures of fatty acid ethyl esters and biodiesel fuels using UNIFAC activity coefficients, HPLC of Formula: 110-42-9, the main research area is surface tension mixture FAME biodiesel fuel UNIFAC.

This work presents the use of a formal thermodn. model together with UNIFAC activity coefficients model, without any further adjustable parameter, to predict the surface tension of biodiesel fuels based on the equality of chem. potentials between the vapor-liquid interface and liquid bulk. The biodiesel samples included in this work were reported previously in the open literature. They were produced from vegetable oils such as: canola, coconut, corn, cottonseed, hazelnut, lard, palm, peanut, rapeseed, safflower, soybean, sunflower, and Walnut. Surface tension values for 18 samples of binary, ternary and quaternary mixtures of fatty acid Et esters (FAEEs) at T = 298.15 were predicted with an average absolute relative deviation (AARD) = 1.39%. Surface tension values for 31 biodiesel samples composed by fatty acid Me esters (FAMEs) were also predicted at temperatures from 303.15 K to 353.15 K. The AARD value obtained for the 78 exptl. points of biodiesel samples was 1.86% which shows a very good agreement with exptl. measurements. In the UNIFAC method, predictions of surface tension values for the mixtures are based on the knowledge of the values of the surface tension for the pure components; these values were obtained from different sources. Also, two simple mixing rules on mass and mole fraction basis were used to predict the surface tension of biodiesel fuels. The AARD value obtained from the comparison between exptl. and calculated values were: 2.77% and 2.91% for mixing rules on mass and mole fractions, resp.

Fluid Phase Equilibria published new progress about Arachis hypogaea. 110-42-9 belongs to class esters-buliding-blocks, name is Methyl decanoate, and the molecular formula is C11H22O2, HPLC of Formula: 110-42-9.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Li, Jian-Feng published the artcileStructural characterization and aquatic toxicity prediction of esters, SDS of cas: 111-11-5, the main research area is aquatic toxicity ester compound structure relationship.

Based on the three-dimensional structures of the compounds, the structures of 48 ester compounds were expressed parametrically. Through multiple linear regression and partial least-squares regression, the relationship models between ester compound structures and aquatic toxicity log(1/IGC50) were established. The correlation coefficients (R2) of the models were 0.9974 and 0.9940, and the standard deviations (SD) were 0.0469 and 0.0646, resp. The stability of the models was evaluated by the leave-one-out internal cross-test. The correlation coefficients (RCV2) of the models of interactive tests were 0.9939 and 0.8952, and the standard deviation (SDCV) was 0.0715 and 0.0925, resp. The external samples were used to test the predictive ability of the models, and the correlation coefficients (Rtest2) of the external predictions were 0.9955 and 0.9955, and the standard deviations (SDtest) were 0.0720 and 0.0716, resp. The mol. structure descriptors could successfully represent the structural characteristics of the compounds, and the built models had good fitting effects, strong stability and high prediction accuracy. The present study has a good reference value for the study of the structure-toxicity relationship of toxic compounds in the environment.

Chinese Journal of Structural Chemistry published new progress about Aquatic toxicity. 111-11-5 belongs to class esters-buliding-blocks, name is Methyl octanoate, and the molecular formula is C9H18O2, SDS of cas: 111-11-5.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Li, Jian-Feng published the artcileStructural characterization and aquatic toxicity prediction of esters, Safety of Methyl decanoate, the main research area is aquatic toxicity ester compound structure relationship.

Based on the three-dimensional structures of the compounds, the structures of 48 ester compounds were expressed parametrically. Through multiple linear regression and partial least-squares regression, the relationship models between ester compound structures and aquatic toxicity log(1/IGC50) were established. The correlation coefficients (R2) of the models were 0.9974 and 0.9940, and the standard deviations (SD) were 0.0469 and 0.0646, resp. The stability of the models was evaluated by the leave-one-out internal cross-test. The correlation coefficients (RCV2) of the models of interactive tests were 0.9939 and 0.8952, and the standard deviation (SDCV) was 0.0715 and 0.0925, resp. The external samples were used to test the predictive ability of the models, and the correlation coefficients (Rtest2) of the external predictions were 0.9955 and 0.9955, and the standard deviations (SDtest) were 0.0720 and 0.0716, resp. The mol. structure descriptors could successfully represent the structural characteristics of the compounds, and the built models had good fitting effects, strong stability and high prediction accuracy. The present study has a good reference value for the study of the structure-toxicity relationship of toxic compounds in the environment.

Chinese Journal of Structural Chemistry published new progress about Aquatic toxicity. 110-42-9 belongs to class esters-buliding-blocks, name is Methyl decanoate, and the molecular formula is C11H22O2, Safety of Methyl decanoate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Chen, Yuefang published the artcileSynergy of Al2(SO4)3 and H3PO4 in co-solvents converts starch to 5-ethoxymethylfurfural, Computed Properties of 539-88-8, the main research area is synergy Al2SO4 H3PO4 solvent starch ethoxymethylfurfural.

Efficient synthesis of promising biofuel 5-ethoxymethylfurfural (EMF) directly from starch was developed over a mixed-acid system composed of Al2(SO4)3 and H3PO4 in ethanol-DMSO co-solvent medium. The reaction proceeds through the depolymerization of starch to form glucose over Bronsted acidic H3PO4, which is then isomerized to fructose by Al2(SO4)3, a Lewis acid catalyst. The mixed-acid system then synergistically catalyzes the formation of EMF. At 170°C, 36.9%, 39.8%, and 34.7% yields of EMF can be captured from corn starch, amylose and amylopectin, resp. Moreover, the conversion of cellobiose and wood pulp cellulose produces 38.5% and 9.5% yields of EMF.

Catalysis Communications published new progress about Aprotic solvents. 539-88-8 belongs to class esters-buliding-blocks, name is Ethyl 4-oxopentanoate, and the molecular formula is C7H12O3, Computed Properties of 539-88-8.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Dou, Dengfeng published the artcilePotent norovirus inhibitors based on the acyclic sulfamide scaffold, Formula: C6H14ClNO2, the main research area is preparation norovirus antiviral acyclic sulfamide scaffold.

The development of small mol. therapeutics to combat norovirus infection is of considerable interest from a public health perspective because of the highly contagious nature of noroviruses. A series of amino acid-derived acyclic sulfamide-based norovirus inhibitors has been synthesized and evaluated using a cell-based replicon system. Several compounds were found to display potent anti-norovirus activity, low toxicity, and good aqueous solubility These compounds are suitable for further optimization of pharmacol. and ADMET properties.

Bioorganic & Medicinal Chemistry published new progress about Antiviral agents. 10047-10-6 belongs to class esters-buliding-blocks, name is Methyl 2-aminopentanoate hydrochloride, and the molecular formula is C6H14ClNO2, Formula: C6H14ClNO2.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Hattori, Shin-Ichiro published the artcileGRL-0920, an indole chloropyridinyl ester, completely blocks SARS-CoV-2 infection, Formula: C12H9N3O5S, the main research area is SARSCoV2 indole chloropyridinyl ester replication; COVID-19; SARS-CoV-2; antiviral agents; main protease.

We assessed various newly generated compounds that target the main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and various previously known compounds reportedly active against SARS-CoV-2, employing RNA quant. PCR (RNA-qPCR), cytopathicity assays, and immunocytochem. Here, we show that two indole-chloropyridinyl-ester derivatives, GRL-0820 and GRL-0920, exerted potent activity against SARS-CoV-2 in cell-based assays performed using VeroE6 cells and TMPRSS2-overexpressing VeroE6 cells. While GRL-0820 and the nucleotide analog remdesivir blocked SARS-CoV-2 infection, viral breakthrough occurred. No significant anti-SARS-CoV-2 activity was found for several compounds reportedly active against SARS-CoV-2 such as lopinavir, nelfinavir, nitazoxanide, favipiravir, and hydroxychroloquine. In contrast, GRL-0920 exerted potent activity against SARS-CoV-2 (50% effective concentration [EC50] = 2.8μM) and dramatically reduced the infectivity, replication, and cytopathic effect of SARS-CoV-2 without significant toxicity as examined with immunocytochem. Structural modeling shows that indole and chloropyridinyl of the derivatives interact with two catalytic dyad residues of Mpro, Cys145 and His41, resulting in covalent bonding, which was verified using high-performance liquid chromatog.-mass spectrometry (HPLC/MS), suggesting that the indole moiety is critical for the anti-SARS-CoV-2 activity of the derivatives GRL-0920 might serve as a potential therapeutic for coronavirus disease 2019 (COVID-19) and might be optimized to generate more-potent anti-SARS-CoV-2 compounds IMPORTANCE Targeting the main protease (Mpro) of SARS-CoV-2, we identified two indole-chloropyridinyl-ester derivatives, GRL-0820 and GRL-0920, active against SARS-CoV-2, employing RNA-qPCR and immunocytochem. and show that the two compounds exerted potent activity against SARS-CoV-2. While GRL-0820 and remdesivir blocked SARS-CoV-2 infection, viral breakthrough occurred as examined with immunocytochem. In contrast, GRL-0920 completely blocked the infectivity and cytopathic effect of SARS-CoV-2 without significant toxicity. Structural modeling showed that indole and chloropyridinyl of the derivatives interacted with two catalytic dyad residues of Mpro, Cys145 and His41, resulting in covalent bonding, which was verified using HPLC/MS. The present data should shed light on the development of therapeutics for COVID-19, and optimization of GRL-0920 based on the present data is essential to develop more-potent anti-SARS-CoV-2 compounds for treating COVID-19.

mBio published new progress about Antiviral agents. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Formula: C12H9N3O5S.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Nunes, Damiana Antonia de Fatima published the artcileNS2B-NS3 protease inhibitors as promising compounds in the development of antivirals against Zika virus: A systematic review, Formula: C12H9N3O5S, the main research area is protease inhibitor antiviral agents zika virus infection enzymic inhibition; NS2B-NS3 protease; Zika virus; antiviral; enzymatic inhibition; noncompetitive inhibitors.

Zika virus (ZIKV) infections are associated with severe neurol. complications and are a global public health concern. There are no approved vaccines or antiviral drugs to inhibit ZIKV replication. NS2B-NS3 protease (NS2B-NS3 pro), which is essential for viral replication, is a promising mol. target for anti-ZIKV drugs. We conducted a systematic review to identify compounds with promising effects against ZIKV; we discussed their pharmacodynamic and pharmacophoric characteristics. The online search, performed using the PubMed/MEDLINE and SCOPUS databases, yielded 56 articles; seven relevant studies that reported nine promising compounds with inhibitory activity against ZIKV NS2B-NS3 pro were selected. Of these, five (niclosamide, nitazoxanide, bromocriptine, temoporfin, and novobiocin) are currently available on the market and have been tested for off-label use against ZIKV. The 50% inhibitory concentration values of these compounds for the inhibition of NS2B-NS3 pro ranged at 0.38-21.6 ΜM; most compounds exhibited noncompetitive inhibition (66%). All compounds that could inhibit the NS2B-NS3 pro complex showed potent in vitro anti-ZIKV activity with a 50% effective concentration ranging 0.024-50 ΜM. The 50% cytotoxic concentration of the compounds assayed using A549, Vero, and WRL-69 cell lines ranged at 0.6-1388.02 ΜM and the selectivity index was 3.07-1698. This review summarizes the most promising antiviral agents against ZIKV that have inhibitory activity against viral proteases.

Journal of Medical Virology published new progress about Antiviral agents. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Formula: C12H9N3O5S.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Bordicchia, Matteo published the artcileFeline Calicivirus Virulent Systemic Disease: Clinical Epidemiology, Analysis of Viral Isolates and In Vitro Efficacy of Novel Antivirals in Australian Outbreaks, Name: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, the main research area is sequence antiviral agent feline calicivirus upper respiratory tract disease; 2�C-methylcytidine; Caliciviridae; NITD-008; Vesivirus; nitazoxanide.

Feline calicivirus (FCV) causes upper respiratory tract disease (URTD) and sporadic outbreaks of virulent systemic disease (FCV-VSD). The basis for the increased pathogenicity of FCV-VSD viruses is incompletely understood, and antivirals for FCV-VSD have yet to be developed. We investigated the clinicoepidemiol. and viral features of three FCV-VSD outbreaks in Australia and evaluated the in vitro efficacy of nitazoxanide (NTZ), 2′-C-methylcytidine (2CMC) and NITD-008 against FCV-VSD viruses. Overall mortality among 23 cases of FCV-VSD was 39%. Metagenomic sequencing identified five genetically distinct FCV lineages within the three outbreaks, all seemingly evolving in situ in Australia. Notably, no mutations that clearly distinguished FCV-URTD from FCV-VSD phenotypes were identified. One FCV-URTD strain likely originated from a recombination event. Anal. of seven amino-acid residues from the hypervariable E region of the capsid in the cultured viruses did not support the contention that properties of these residues can reliably differentiate between the two pathotypes. On plaque reduction assays, dose-response inhibition of FCV-VSD was obtained with all antivirals at low micromolar concentrations; NTZ EC50, 0.4-0.6μM, TI = 21; 2CMC EC50, 2.7-5.3μM, TI > 18; NITD-008, 0.5 to 0.9μM, TI > 111. Investigation of these antivirals for the treatment of FCV-VSD is warranted. Feline calicivirus sequence has been deposited in GenBank under accession number MW880757-MW880771.

Viruses published new progress about Antiviral agents. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Name: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Kadil, Youness published the artcileIn silico study of pharmacological treatments against SARS-CoV2 main protease, Recommanded Product: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, the main research area is in silico pharmacol treatment SARS CoV2 main protease.

The COVID-19 caused by a new type of coronavirus has emerged from China and led to thousands of death globally. Despite the efforts engaged in studying this newly emerged virus and searching for its treatment, the understanding of the COVID-19 drug and target protein interactions still represent a key challenge. Several mols. have demonstrated In-Vitro activity against the SARS-CoV-2 virus and/ or potential clin. benefit in observational and non-randomized studies. Randomized clin. trials of an appropriate size are currently ongoing to establish the efficacy of these therapeutic proposals. Herein, concerning these diverse guidelines and therapeutic suggestions of different approaches to the treatment, this research aims to provide a mol. anal. of the interaction between the principal mols. cited in bibliog. and the active protease site of the virus.

Journal of Pure and Applied Microbiology published new progress about Antiviral agents. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Recommanded Product: 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Martins-Filho, Paulo Ricardo published the artcilePotential role for nitazoxanide in treating SARS-CoV-2 infection, Formula: C12H9N3O5S, the main research area is nitazoxanide SARS CoV 2 COVID 19 disease.

Until specific and effective antiviral therapies against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) become available, the management of corona-virus disease (COVID-19) is primarily based on supportive care and treatment of complication. Nitazoxanide is an FDA-approved drug for the treatment of parasite-mediated infectious diarrhea and enteritis with a favorable safety profile. High-quality trial evidence on nitazoxanide in the treatment of SARS-CoV-2 infection is urgently needed.

American Journal of Physiology published new progress about Antiviral agents. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Formula: C12H9N3O5S.

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics