QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity

Martínez, Juan C. Garro; Vega-Hissi, Esteban G.; Andrada, Matías F.; Estrada, Mario R.

doi:10.1517/17460441.2015.968123

Cited by 18 publications

(9 citation statements)

References 79 publications

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“…where Cov ( X , Y ) is the covariance between X and Y variables, x and y are the member of X and Y variables,

\overset{x}{true}

and

\overset{y}{true}

are mean of X and Y variables and n is the number of sampling ranges [22].…”

Section: Methodsmentioning

confidence: 99%

“…Three regression analyses were established and compared to create three regression models (RMs) and assess the degree of adulteration of lard in the cosmetic soap: multiple linear regression (MLR), partial least square regression (PLS‐R) and principal components regression (PCR). For quantification purposes, training, validation and testing datasets of six known concentrations of cosmetic soap at 20%, 40%, 60%, 80% and 100% lard adulterant were prepared and used in this experiment [22]. Determination coefficient ( R 2 ), mean square error (MSE) and relative standard error (RSE) were assessed after the models were created.…”

Section: Methodsmentioning

confidence: 99%

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Discrimination and authentication of lard blending with palm oil in cosmetic soap formulations

Aziz

Sani

Zakaria

et al. 2023

Intern J of Cosmetic Sci

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Background The employment of Fourier transforms infrared (FT‐IR) spectroscopy combined with chemometrics for determination and quantification of lard in a binary blend with palm oil in a cosmetic soap formulations. Objective To determine and quantify lard as an adulterant in a binary blend with palm oil in a cosmetic soap formulations by FT‐IR and multivariate analysis. Methods Fatty acids in lard, palm oil and binary blends were extracted via liquid–liquid extraction and were subjected to FTIR spectrometry, combined with principal component analysis (PCA) and discriminant analysis (DA) for the classification of lard in cosmetic soap formulations via two DA models: Model A (percentage of lard in cosmetic soap) and Model B (porcine and non‐porcine cosmetic soap). Linear regression (MLR), partial least square regression (PLS‐R) and principal components regression (PCR) were used to assess the degree of adulteration of lard in the cosmetic soap. Findings The FTIR spectrum of palm oil slightly differed from that of lard at the wavenumber range of 1453 cm −1 and 1415 cm −1 in palm oil and lard, respectively, indicating the bending vibrations of CH2 and CH3 aliphatic groups and OH carboxyl group respectively. Both of the DA models could accurately classify 100% of cosmetic soap formulations. Nevertheless, less than 100% of verification value was obtained when it was further used to predict the unknown cosmetic soap sample suspected of containing lard or a different percentage of lard. The PCA for Model A and Model B explained a similar cumulative variability (CV) of 92.86% for the whole dataset. MLR and PCR showed the highest determination coefficient (R2) of 0.996, and the lowest relative standard error (RSE) and mean square error (MSE), indicating that both regression models were effective in quantifying the lard adulterant in cosmetic soap. Conclusion FTIR spectroscopy coupled with chemometrics with DA, PCA and MLR or PCR can be used to analyse the presence of lard and quantify its percentage in cosmetic soap formulations.

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“…where Cov ( X , Y ) is the covariance between X and Y variables, x and y are the member of X and Y variables,

\overset{x}{true}

and

\overset{y}{true}

are mean of X and Y variables and n is the number of sampling ranges [22].…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Discrimination and authentication of lard blending with palm oil in cosmetic soap formulations

Aziz

Sani

Zakaria

et al. 2023

Intern J of Cosmetic Sci

View full text Add to dashboard Cite

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“…The chemical structures of the above phytocompounds ( Table 1 ) were acquired from the PubChem database, and each molecule underwent molecular mechanic preoptimization before being reoptimized with the 3D QSAR tools ( accessed on 18 June 2022)) [ 40 , 41 ].…”

Section: Methodsmentioning

confidence: 99%

“…Molecular descriptors, on the other hand, are mathematical variables that elucidate various properties of the molecules. The descriptor calculation for all phytochemicals was accomplished with the aid of the QSAR build tool ( (accessed on 18 June 2022)) [ 40 , 41 , 42 ].…”

Section: Methodsmentioning

confidence: 99%

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Virtual Screening and Quantitative Structure–Activity Relationship of Moringa oleifera with Melanoma Antigen A (MAGE-A) Genes against the Therapeutics of Non-Small Cell Lung Cancers (NSCLCs)

Bhat

Mahapatra

Sindhu

et al. 2022

Cancers

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In the last decade, there have been significant advancements in the treatment of non-small cell lung cancer, including remarkable gains in detection, diagnosis, and therapy. The emergence of molecular targeted therapies, immunotherapeutic inhibitors, and antiangiogenesis medicines has largely fueled improvements in combination therapy and systemic treatments, all of which have dramatically ameliorated patient outcomes. The Moringa oleifera bioactive compounds have been effective in the suppression of cancers, making them the therapeutic agents of choice for the current investigation to treat MAGE-A presented in NSCLC. The ligand entrants were screened for their pharmacological properties, and 2,2-diphenyl-1,3-benzodioxole was stipulated as the lead candidate. 2,2-Diphenyl-1,3-benzodioxole exhibited better pharmacological properties and superior binding with branched-chain amino acids, making it an ideal candidate to address MAGE-A. The study concluded that addressing MAGE-A to impede their activity and antigenicity can be exploited as immunotarget(s).

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Hypochlorous Acid Scavenger Activity of Heteroaryl‐Nitrones. A Combined Experimental and Theoretical Study

Dimarco Palencia,

Diaz,

Vega‐Hissi

et al. 2024

ChemistrySelect

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The HClO scavenging capacity of a group of heteroaryl‐nitrones (HA−N) that contain a substituted five‐membered ring (furan or thiophene) in their structure was studied using experimental and quantum computational methods. Experimentally, it was found that four HA−N showed scavenging activity with IC50 values ranging from 26.15 to 61.20 nM, while two HA−N were found to be inactive. To explain the HClO activity of the analyzed HA−N, we proposed and investigated a reaction mechanism based on a nucleophilic attack by the hypochlorous anion (pKa=7.46) on α‐carbon of each HA−N, taking into account the results obtained by calculating the electrostatic potential. For this purpose, we used the B3LYP functional of the density functional theory (DFT) and the basis set 6‐311+G(d,p) included in the Gaussian 09 program. We calculated the rate constants (k), the HOMO and LUMO energies, and several reactivity indices such as the electronic chemical potential (μ), chemical hardness (η), and global electrophilicity (ω) to establish a quantified relationship with the observed activities. The SAR analysis and the correlation between the rate constants and the global electrophilicity with the HClO scavenging activity allow us to explain the experimental activity presented by the six HA−N analyzed here.

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QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity

Cited by 18 publications

References 79 publications

Discrimination and authentication of lard blending with palm oil in cosmetic soap formulations

Discrimination and authentication of lard blending with palm oil in cosmetic soap formulations

Virtual Screening and Quantitative Structure–Activity Relationship of Moringa oleifera with Melanoma Antigen A (MAGE-A) Genes against the Therapeutics of Non-Small Cell Lung Cancers (NSCLCs)

Hypochlorous Acid Scavenger Activity of Heteroaryl‐Nitrones. A Combined Experimental and Theoretical Study

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