Radioiodination and biological distribution of a new <i>s</i>‐triazine derivative for tumor uptake evaluation

Motaleb, M. A.; Ibrahim, I. T.; Sarhan, Mona O.; Zaghary, Wafaa A.

doi:10.1002/jlcr.3682

Cited by 2 publications

(1 citation statement)

References 45 publications

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“…Molecular docking and dynamic simulations were applied to evaluate the binding modes and stability in the CDK4 active site in order to justify their inhibitory. The selectivity toward tumor cells can be evaluated by radio-iodination assay [ 49 ]. The selectivity of compound 2b with promising cytotoxic and CDK4 inhibition activity was confirmed by a radio-iodination assay.…”

Section: Introductionmentioning

confidence: 99%

Discovery of New Coumarin-Based Lead with Potential Anticancer, CDK4 Inhibition and Selective Radiotheranostic Effect: Synthesis, 2D & 3D QSAR, Molecular Dynamics, In Vitro Cytotoxicity, Radioiodination, and Biodistribution Studies

et al. 2021

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Novel 6-bromo-coumarin-ethylidene-hydrazonyl-thiazolyl and 6-bromo-coumarin-thiazolyl-based derivatives were synthesized. A quantitative structure activity relationship (QSAR) model with high predictive power r2 = 0.92, and RMSE = 0.44 predicted five compounds; 2b, 3b, 5a, 9a and 9i to have potential anticancer activities. Compound 2b achieved the best ΔG of –15.34 kcal/mol with an affinity of 40.05 pki. In a molecular dynamic study 2b showed an equilibrium at 0.8 Å after 3.5 ns, while flavopiridol did so at 0.5 Å after the same time (3.5 ns). 2b showed an IC50 of 0.0136 µM, 0.015 µM, and 0.054 µM against MCF-7, A-549, and CHO-K1 cell lines, respectively. The CDK4 enzyme assay revealed the significant CDK4 inhibitory activity of compound 2b with IC50 of 0.036 µM. The selectivity of the newly discovered lead compound 2b toward localization in tumor cells was confirmed by a radioiodination biological assay that was done via electrophilic substitution reaction utilizing the oxidative effect of chloramine-t. 131I-2b showed good in vitro stability up to 4 h. In solid tumor bearing mice, the values of tumor uptake reached a height of 5.97 ± 0.82%ID/g at 60 min p.i. 131I-2b can be considered as a selective radiotheranostic agent for solid tumors with promising anticancer activity.

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Section: Introductionmentioning

confidence: 99%

Discovery of New Coumarin-Based Lead with Potential Anticancer, CDK4 Inhibition and Selective Radiotheranostic Effect: Synthesis, 2D & 3D QSAR, Molecular Dynamics, In Vitro Cytotoxicity, Radioiodination, and Biodistribution Studies

et al. 2021

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Discovery and Design of Radiopharmaceuticals by In silico Methods

Salahinejad

Winkler

Shiri

2022

CRP

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There has been impressive growth in the use of radiopharmaceuticals for therapy, selective toxic payload delivery, and noninvasive diagnostic imaging of disease. The increasing timeframes and costs involved in the discovery and development of new radiopharmaceuticals have driven the development of more efficient strategies for this process. Computer-aided drug design (CADD) methods and machine learning (ML) have become more effective over the last two decades for drug and materials discovery and optimization They are now fast, flexible, and sufficiently accurate to accelerate the discovery of new molecules and materials. Radiopharmaceuticals have also started to benefit from rapid developments in computational methods. Here we review the types of computational molecular design techniques that have been used for radiopharmaceuticals design. We also provide a thorough examination of success stories in the design of radiopharmaceuticals, and the strengths and weaknesses of the computational methods. We begin by providing a brief overview of therapeutic and diagnostic radiopharmaceuticals and the steps involved in radiopharmaceuticals design and development. We then review the computational design methods used in radiopharmaceutical studies – molecular mechanics, quantum mechanics, molecular dynamics, molecular docking, pharmacophore modelling, and data-driven ML. Finally, the difficulties and opportunities presented by radiopharmaceutical modelling are highlighted. The review emphasizes the potential of computational design methods to accelerate the production of these very useful clinical radiopharmaceutical agents and aims to raise awareness among radiopharmaceutical researchers about computational modelling and simulation methods that can be of benefit to this field.

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Radioiodination and biological distribution of a new s‐triazine derivative for tumor uptake evaluation

Cited by 2 publications

References 45 publications

Discovery of New Coumarin-Based Lead with Potential Anticancer, CDK4 Inhibition and Selective Radiotheranostic Effect: Synthesis, 2D & 3D QSAR, Molecular Dynamics, In Vitro Cytotoxicity, Radioiodination, and Biodistribution Studies

Discovery of New Coumarin-Based Lead with Potential Anticancer, CDK4 Inhibition and Selective Radiotheranostic Effect: Synthesis, 2D & 3D QSAR, Molecular Dynamics, In Vitro Cytotoxicity, Radioiodination, and Biodistribution Studies

Discovery and Design of Radiopharmaceuticals by In silico Methods

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