Identification, isolation, structural characterisation, synthesis and <i>in silico</i> toxicity prediction of the alkaline hydrolytic degradation product of brivaracetam by using LC-PDA, preparative HPLC, LC/HESI/LTQ, FTIR, and <sup>1</sup>H NMR

Bhamare, Pankaj; Umadoss, P.; Upmanyu, Neeraj; Dubey, Rupal

doi:10.1039/c9ay02582k

Cited by 10 publications

(4 citation statements)

References 46 publications

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“…The data were used to build the model through physical–chemical descriptors and Mondrian’s shaped prediction, which offers similar prediction accuracy for both active and inactive sets, where the validity values are around 0.90, at a significance level of 0.1. This toxicological web server predicts the molecular toxicity of the target molecule based on the mechanism of action in different animal models and their organs [ 100 , 101 , 102 , 103 , 104 , 105 , 106 , 107 , 108 , 109 , 110 ].…”

Section: Resultsmentioning

confidence: 99%

Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach

Costa

Neto

Silva

et al. 2022

IJMS

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Aedes aegypti is the main vector that transmits viral diseases such as dengue, hemorrhagic dengue, urban yellow fever, zika, and chikungunya. Worldwide, many cases of dengue have been reported in recent years, showing significant growth. The best way to manage diseases transmitted by Aedes aegypti is to control the vector with insecticides, which have already been shown to be toxic to humans; moreover, insects have developed resistance. Thus, the development of new insecticides is considered an emergency. One way to achieve this goal is to apply computational methods based on ligands and target information. In this study, sixteen compounds with acceptable insecticidal activities, with 100% larvicidal activity at low concentrations (2.0 to 0.001 mg·L−1), were selected from the literature. These compounds were used to build up and validate pharmacophore models. Pharmacophore model 6 (AUC = 0.78; BEDROC = 0.6) was used to filter 4793 compounds from the subset of lead-like compounds from the ZINC database; 4142 compounds (dG < 0 kcal/mol) were then aligned to the active site of the juvenile hormone receptor Aedes aegypti (PDB: 5V13), 2240 compounds (LE < −0.40 kcal/mol) were prioritized for molecular docking from the construction of a chitin deacetylase model of Aedes aegypti by the homology modeling of the Bombyx mori species (PDB: 5ZNT), which aligned 1959 compounds (dG < 0 kcal/mol), and 20 compounds (LE < −0.4 kcal/mol) were predicted for pharmacokinetic and toxicological prediction in silico (Preadmet, SwissADMET, and eMolTox programs). Finally, the theoretical routes of compounds M01, M02, M03, M04, and M05 were proposed. Compounds M01–M05 were selected, showing significant differences in pharmacokinetic and toxicological parameters in relation to positive controls and interaction with catalytic residues among key protein sites reported in the literature. For this reason, the molecules investigated here are dual inhibitors of the enzymes chitin synthase and juvenile hormonal protein from insects and humans, characterizing them as potential insecticides against the Aedes aegypti mosquito.

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Section: Resultsmentioning

confidence: 99%

Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach

Costa

Neto

Silva

et al. 2022

IJMS

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“…BRV in bulk and its dose forms may now be accurately measured via a simple reverse-phase liquid chromatographic method devised by Salomi et al, (23). To separate the samples, a C18 column was used, with a flow rate of 1.2 ml/min of methanol: buffer as the mobile phase.…”

Section: Results Pharmaceutical Methods Of Brvmentioning

confidence: 99%

“…It is relatively unknown what the alkaline hydrolytic degradation product of BRV consists of. Rupal Dubey et al (27) published a research paper that identified this product, isolated it, characterized it structurally, and predicted its in-silico toxicology. An isocratic reverse-phase HPLC-UV technique was developed to determine BRV in the presence of impurities and degradation products.…”

Section: Miscellaneous Methodsmentioning

confidence: 99%

A Brief Review of Analytical Methods for the Estimation of Brivaracetam in Pharmaceutical Formulation and Biological Matrices

2022

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Partial-onset seizures are treated with Brivaracetam, which is a chemical butanamide derivative. Brivaracetam (BRV) in pharmaceutical and biological samples can be determined using various analytical techniques, including HPLC, UV-visible, and hybrid techniques including LC-MS, LC-MS/MS, UPLC-MS/MS, & other techniques, all of which are discussed in this review article. The review will analyze BRV determination using a variety of analytical approaches in comparison with each other. The findings of this review paper can be used as a starting point for future analysis of BRV.

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“…Stability indicating assay methods is useful to study the possible degradation pathway of drug substance and drug products. Forced degradation studies are recommended to study the degradation pathway and knowledge of degrading products of drug substance and their products [25][26][27][28][29] .…”

Section: Regulatory Requirement Of Stability Indicating Methods Develomentioning

confidence: 99%

Untitled

2019

IJPSR

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Stability of pharmaceuticals is defined as the ability to retain the quality, purity, Identity, and safety throughout the shelf life of products. It is of main concern because drug substance and products lose its Potency and quality after the time passes, due to change in environmental conditions such as temperature, light, and humidity. It is essential that quality of drugs should maintain throw out the life cycle of drug products for their safe and effective use. The need for constant monitoring of the drug substance and product for their quality and purity has the origin of the development of various stability testing methods. Stability testing now becomes a regulatory requirement for filing NDA and ANDA to USFDA and various regulatory agencies. Stability indicating methods had originated from advancement in various analytical instrument technologies. Stability indicating methods of drug substance and products have the ability for separation, identification, qualification, and quantification of all impurities associated with drug substance and drug product at any storage Conditions to give the exact concentration of drug substance or analyte at any time point over the shelf life of products and beyond. These are helpful to understand the degradation pathways as well as obtaining knowledge about impurities developed during processing which should not be present in drug products or have a specific limit, if present. The present review explored the importance, regulatory requirement, various analytical techniques used and some successfully developed stability indicating methods for different drug substance and drug products. INTRODUCTION: Drug substance is defined as an active ingredient which is used in the treatment and mitigation of various diseases and disorders whereas, drug products are defined as the different marketed formulations present for drug substance to take or easily administered in the patient for showing its required therapeutic effect.

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Identification, isolation, structural characterisation, synthesis and in silico toxicity prediction of the alkaline hydrolytic degradation product of brivaracetam by using LC-PDA, preparative HPLC, LC/HESI/LTQ, FTIR, and ¹H NMR

Abstract: Brivaracetam is a racetam derivative of levetiracetam with very limited data available on its degradation behaviour.

Cited by 10 publications

References 46 publications

Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach

Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach

A Brief Review of Analytical Methods for the Estimation of Brivaracetam in Pharmaceutical Formulation and Biological Matrices

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Identification, isolation, structural characterisation, synthesis and in silico toxicity prediction of the alkaline hydrolytic degradation product of brivaracetam by using LC-PDA, preparative HPLC, LC/HESI/LTQ, FTIR, and 1H NMR

Abstract: Brivaracetam is a racetam derivative of levetiracetam with very limited data available on its degradation behaviour.

Cited by 10 publications

References 46 publications

Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach

Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach

A Brief Review of Analytical Methods for the Estimation of Brivaracetam in Pharmaceutical Formulation and Biological Matrices

Untitled

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Product

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Identification, isolation, structural characterisation, synthesis and in silico toxicity prediction of the alkaline hydrolytic degradation product of brivaracetam by using LC-PDA, preparative HPLC, LC/HESI/LTQ, FTIR, and ¹H NMR