2022
DOI: 10.1142/s2737416522500223
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In Silico Screening for Novel Tyrosine Kinase Inhibitors with Oxindole Scaffold as Anti-Cancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies

Abstract: Recently, anti-cancer targeting drugs are directed against specific molecules and signaling pathways. These targeting agents have reasonable specificity, efficacy and less side effects. Tyrosine kinases, which play an essential role in growth factor signaling regulation, are significant targets in this type of therapy. Synthesized numerous tyrosine-kinase inhibitors (TKIs), such as substituted indolin-2-ones, are effective as anti-tumor and anti-leukemia agents. In this study, a series of novel substituted ind… Show more

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Cited by 2 publications
(2 citation statements)
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“…Although plenty of methods are available in the literature to predict the pathogenicity of mutations accurately, most of the methods do not provide a comprehensive understanding of the functional implications of these mutations. Since mutations can have complex functional consequences-for instance, they can affect the protein folding process and the binding of proteins to other macromolecules like other proteins, DNA, RNA, etc.-understanding the functional effect of mutation is essential for the drug discovery process [47][48][49][50][51][52][53][54]. In the current work, we aimed to assess the pathogenicity of a mutation using a thermodynamic approach, i.e., the change in folding free energy.…”
Section: Discussionmentioning
confidence: 99%
“…Although plenty of methods are available in the literature to predict the pathogenicity of mutations accurately, most of the methods do not provide a comprehensive understanding of the functional implications of these mutations. Since mutations can have complex functional consequences-for instance, they can affect the protein folding process and the binding of proteins to other macromolecules like other proteins, DNA, RNA, etc.-understanding the functional effect of mutation is essential for the drug discovery process [47][48][49][50][51][52][53][54]. In the current work, we aimed to assess the pathogenicity of a mutation using a thermodynamic approach, i.e., the change in folding free energy.…”
Section: Discussionmentioning
confidence: 99%
“…For this purpose, the RMSD was under 2 Å for the targets that were evaluated. 20,49 According to the docked model, 3c interacts with the minor groove of DNA (PDB ID: 3CO3), and 2a interacts with the 1LU5 structure with À10.39 kcal mol À1 and À13.52 kcal mol À1 binding energies, respectively (Fig. 4).…”
Section: Molecular Docking Studiesmentioning
confidence: 99%