QSAR Analysis for Antioxidant Activity of Dipicolinic Acid Derivatives

Rastija, Vesna; Molnar, Maja; Siladi, Tena; Masand, Vijay H.

doi:10.2174/1386207321666180213092352

Cited by 9 publications

(7 citation statements)

References 36 publications

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“…However, not all functional compounds with clear structures have been explored for their antioxidant activities. It is known that intramolecular hydrogen bonding makes a considerable contribution to the antioxidant activity of compounds (Rastija et al, 2018). Recently, a novel computational model based on molecular orbital fingerprint has proven to effectively predict molecular interactions (e.g., forming hydrogen bonds) (Gong et al, 2020).…”

Section: Resultsmentioning

confidence: 99%

The study of single‐cell dynamics contributes to the evaluation of food‐derived antioxidant capacity

Xiang

Qing

et al. 2023

eFood

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Exploring potential food‐derived bioactive substances that relieve oxidative stress is considered an important goal for antioxidant research. We first used the long‐pair electron index and orbital fingerprint to predict the molecular interactions in a range of polyphenols and polypeptides. We found Rutin and peptide PW5 had the highest LPE index values. Subsequently, by D‐galactose (D‐gal)‐induced oxidative NIH3T3 cell model, we proved both Rutin and PW5 could effectively protect cells against D‐gal‐induced damage, through enhancement in cell proliferation and reduction in β‐galactosidase activity. Although Rutin displayed better performance than PW5 in the oxidative stress model, we confirmed Rutin stimulated obvious changes in the morphology and motility of normal NIH3T3 cells based on the real‐time dynamic images. Taken together, combined computational and typical model experiment methods, proved useful in efficiently screening food‐derived antioxidants. Moreover, the analytical results of cell morphology and movement may provide novel insights for the safety evaluation of antioxidants.

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Section: Resultsmentioning

confidence: 99%

The study of single‐cell dynamics contributes to the evaluation of food‐derived antioxidant capacity

Xiang

Qing

et al. 2023

eFood

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Section: Resultsmentioning

confidence: 99%

“…According to Sanderson’s theory, a compound that exhibits high electronegativity, due to the equalization of electronegativity between two atoms, is associated with low reactivity; therefore, the lower the Mor16e value associated with the compound, the more pronounced its antioxidative potential is [ 26 ]. 3D-MoRSE type descriptors were also part of models obtained in the previously published studies for the prediction of antioxidative activity [ 23 ].…”

Section: Resultsmentioning

confidence: 99%

“…The minimum acceptable R 2 ext is ≥0.6 as well; CCC ≥ 0.85; RMSE and MAE as close to zero as possible and RMSE tr should be of smaller value than RMSE cv . Robust QSAR models should have R 2 yscr > Q 2 yscr [23]. In addition, plots of obtained correlation coefficients, r, in relation to the number of variables in the obtained QSAR models are shown in Figure 1.…”

Section: Development Of Qsar Model For the Prediction Of Antioxidativ...mentioning

confidence: 99%

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Antioxidant Activity of Pharmaceuticals: Predictive QSAR Modeling for Potential Therapeutic Strategy

et al. 2022

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Since oxidative stress has been linked to several pathological conditions and diseases, drugs with additional antioxidant activity can be beneficial in the treatment of these diseases. Therefore, this study takes a new look at the antioxidant activity of frequently prescribed drugs using the HPLC-DPPH method. The antioxidative activity expressed as the TEAC value of 82 drugs was successfully determined and is discussed in this work. Using the obtained values, the QSAR model was developed to predict the TEAC based on the selected molecular descriptors. The results of QSAR modeling showed that four- and seven-variable models had the best potential for TEAC prediction. Looking at the statistical parameters of each model, the four-variable model was superior to seven-variable. The final model showed good predicting power (r = 0.927) considering the selected descriptors, implying that it can be used as a fast and economically acceptable evaluation of antioxidative activity. The advantage of such model is its ability to predict the antioxidative activity of a drug regardless of its structural diversity or therapeutic classification.

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“…Many models were generated by varying 1–5 variables at a time from a set of 1602 descriptors. The fitness criteria of a model include R 2 ≥ 0.6, R 2 adj ≥ 0.6, Q 2 loo ≥ 0.6, high value for Fisher ratio ( F ), low regression standard deviation ( s ), lower correlation between descriptors ( K xx ), positive value for δ k , which is the difference in correlation between descriptors and the response ( y ) value and correlation among descriptors, and smaller root–mean–squared error for training calculation (RMSE tr ). , The parameters of the best five models calculated are given in Table .…”

Section: Resultsmentioning

confidence: 99%

Theoretical Insights into the Anti-SARS-CoV-2 Activity of Chloroquine and Its Analogs and In Silico Screening of Main Protease Inhibitors

2020

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Corona virus disease (COVID-19) is a dangerous disease rapidly spreading all over the world today. Currently there are no treatment options for it. Drug repurposing studies explored the potency of antimalarial drugs, chloroquine and hydroxychloroquine, against SARS-CoV-2 virus. These drugs can inhibit the viral protease, called chymotrypsin-like cysteine protease, also known as Main protease (3CL pro ); hence, we studied the binding efficiencies of 4-aminoquinoline and 8-aminoquinoline analogs of chloroquine. Six compounds furnished better binding energies than chloroquine and hydroxychloroquine. The interactions with the active site residues especially with Cys145 and His41, which are involved in catalytic diad for proteolysis, make these compounds potent main protease inhibitors. A regression model correlating binding energy and the molecular descriptors for chloroquine analogs was generated with R 2 = 0.9039 and Q 2 = 0.8848. This model was used to screen new analogs of primaquine and molecules from the Asinex compound library. The docking and regression analysis showed these analogs to be more potent inhibitors of 3CL pro than hydroxychloroquine and primaquine. The molecular dynamic simulations of the hits were carried out to determine the binding stabilities. Finally, we propose four compounds that show drug likeness toward SARS-CoV-2 that can be further validated through in vitro and in vivo studies.

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QSAR Analysis for Antioxidant Activity of Dipicolinic Acid Derivatives

Cited by 9 publications

References 36 publications

The study of single‐cell dynamics contributes to the evaluation of food‐derived antioxidant capacity

The study of single‐cell dynamics contributes to the evaluation of food‐derived antioxidant capacity

Antioxidant Activity of Pharmaceuticals: Predictive QSAR Modeling for Potential Therapeutic Strategy

Theoretical Insights into the Anti-SARS-CoV-2 Activity of Chloroquine and Its Analogs and In Silico Screening of Main Protease Inhibitors

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