ArticleHeliyon2019
DFT-based reactivity and combined QSAR, molecular docking of 1,2,4,5-Tetrazine derivatives as inhibitors of Pim-1 kinase.
Article in Heliyon, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 15 citations in OpenAlex.
- Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations.Journal of molecular modeling · 2026Article
- Computational QSAR and structure-based identification of plerixafor-derived PIM-1 kinase inhibitors in diffuse large B-Cell lymphoma.Frontiers in chemistry · 2026Article
- Article
- Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations.Molecules (Basel, Switzerland) · 2024Article
- Underestimations in the In Silico-Predicted Toxicities of V-Agents.Journal of xenobiotics · 2023Article
- Theoretical Study of 2-(Trifluoromethyl)phenothiazine Derivatives with Two Hydroxyl Groups in the Side Chain-DFT and QTAIM Computations.Molecules (Basel, Switzerland) · 2021Article
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In the present work we have calculated several DFT reactivity descriptors for 1,2,4,5-Tetrazine at the B3LYP/6-311++G(d,p) level of theory in order to analyze its reactivity in vacuum and solvent phases. Whereas, the influence of the solvent was taken into account employing the PCM model. DFT-based descriptors such as (electronic chemical potential, electrophilicity, condensed Fukui function….) have been determined to predict the reactivity of 1,2,4,5-Tetrazine. A series of eighteen 1,2,4,5-Tetrazine derivatives was studied by using two computational techniques, namely, quantitative structure activity relationship (QSAR) and molecular docking. QSAR models of the antitumor activity of some 1,2,4,5-Tetrazine derivatives were established in gas and solvent phases which exhibited good statistical values for both cases. Whereas, multiple linear regression (MLR) procedure was used to obtain the best QSAR models and the leave-one-out (LOO) method to estimate the predictivity of our models. The most and the least active compounds were docked with the protein (3C4E) to confirm those obtained results from QSAR models and elucidate the binding mode between this type of compounds and corresponding protein.
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