Combining a QSAR Approach and Structural Analysis to Derive an SAR Map of Lyn Kinase Inhibition

Naboulsi, Imane; Aboulmouhajir, Aziz; Kouisni, Lamfeddal; Bekkaoui, Faouzi; Yasri, Abdelaziz

doi:10.3390/molecules23123271

Cited by 6 publications

(4 citation statements)

References 38 publications

(40 reference statements)

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“…It can be concluded that VS strategies, especially Pharmacophore-based VS and combined use of VS and molecular docking, can be a reliable tool for future discovery of new KIs and have a potential to replace a HTS that is costly and time consuming process. Case Studies Application of quantitative structure-activity relationship in structure elucidation of Lyn kinase inhibitors The generalized linear model (GLM) and the artificial neural network (ANN) QSAR models were combined with structural analysis in order to define pharmacophore of Lyn kinase inhibitors (Naboulsi et al, 2018). Lyn kinase is a member of the Src family of tyrosine kinases that was found to be correlated with chemotherapeutic resistance of cancer cells in patients with CML (Chakraborty et al, 2013;Aira et al, 2018).…”

Section: Ligand-based Methods In Drug Designmentioning

confidence: 99%

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

et al. 2020

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Rational drug design implies usage of molecular modeling techniques such as pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to explain the activity of biomolecules, define molecular determinants for interaction with the drug target, and design more efficient drug candidates. Kinases play an essential role in cell function and therefore are extensively studied targets in drug design and discovery. Kinase inhibitors are clinically very important and widely used antineoplastic drugs. In this review, computational methods used in rational drug design of kinase inhibitors are discussed and compared, considering some representative case studies.

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Section: Ligand-based Methods In Drug Designmentioning

confidence: 99%

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

et al. 2020

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“…Several potential kinase inhibitors, such as a dual ALX/FLT3 inhibitor and a CDK9 inhibitor, were reported on the basis of LBVS methodology. 180 , 181 There are many cases of QSAR models used in the design of kinase inhibitors for VEGFR2, 182 EGFR, 183 MCL-1, 184 IKK-β, 185 , 186 LYN, 187 and MER, 188 and so on. 177 , 178 …”

Section: Advances In Efficacy Assessment Models and Technologymentioning

confidence: 99%

An overview of kinase downregulators and recent advances in discovery approaches

Wang

et al. 2021

Sig Transduct Target Ther

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Since the clinical approval of imatinib, the discovery of protein kinase downregulators entered a prosperous age. However, challenges still exist in the discovery of kinase downregulator drugs, such as the high failure rate during development, side effects, and drug-resistance problems. With the progress made through multidisciplinary efforts, an increasing number of new approaches have been applied to solve the above problems during the discovery process of kinase downregulators. In terms of in vitro and in vivo drug evaluation, progress was also made in cellular and animal model platforms for better and more clinically relevant drug assessment. Here, we review the advances in drug design strategies, drug property evaluation technologies, and efficacy evaluation models and technologies. Finally, we discuss the challenges and perspectives in the development of kinase downregulator drugs.

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“…The generalized linear model (GLM) and the artificial neural network (ANN) QSAR models were combined with structural analysis in order to define pharmacophore of Lyn kinase inhibitors (Naboulsi et al, 2018). Lyn kinase is a member of the Src family of tyrosine kinases that was found to be correlated with chemotherapeutic resistance of cancer cells in patients with CML (Chakraborty et al, 2013;Aira et al, 2018).…”

Section: Application Of Quantitative Structure-activity Relationship ...mentioning

confidence: 99%

In Silico Methods for Drug Design and Discovery

Brogi¹,

Ramalho²,

Kuča³

et al. 2020

Frontiers Research Topics

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Frontiers in Chemistry 1October 2020 | In silico Methods for Drug Design and Discovery About FrontiersFrontiers is more than just an open-access publisher of scholarly articles: it is a pioneering approach to the world of academia, radically improving the way scholarly research is managed. The grand vision of Frontiers is a world where all people have an equal opportunity to seek, share and generate knowledge. Frontiers provides immediate and permanent online open access to all its publications, but this alone is not enough to realize our grand goals. Frontiers Journal SeriesThe Frontiers Journal Series is a multi-tier and interdisciplinary set of open-access, online journals, promising a paradigm shift from the current review, selection and dissemination processes in academic publishing. All Frontiers journals are driven by researchers for researchers; therefore, they constitute a service to the scholarly community. At the same time, the Frontiers Journal Series operates on a revolutionary invention, the tiered publishing system, initially addressing specific communities of scholars, and gradually climbing up to broader public understanding, thus serving the interests of the lay society, too. Dedication to QualityEach Frontiers article is a landmark of the highest quality, thanks to genuinely collaborative interactions between authors and review editors, who include some of the world's best academicians. Research must be certified by peers before entering a stream of knowledge that may eventually reach the public -and shape society; therefore, Frontiers only applies the most rigorous and unbiased reviews.Frontiers revolutionizes research publishing by freely delivering the most outstanding research, evaluated with no bias from both the academic and social point of view.By applying the most advanced information technologies, Frontiers is catapulting scholarly publishing into a new generation.

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Combining a QSAR Approach and Structural Analysis to Derive an SAR Map of Lyn Kinase Inhibition

Cited by 6 publications

References 38 publications

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

An overview of kinase downregulators and recent advances in discovery approaches

In Silico Methods for Drug Design and Discovery

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