Discovery of Novel Multiangiogenic Agents Targeting VEGFR2, EphB4, FGFR-1, and TIE-2: Receptor-Based Pharmacophore Modeling, Virtual Screening, and Molecular Modeling Studies

ACS Omega, Journal Year: 2025, Volume and Issue: 10(14), P. 13880 - 13897

Published: April 1, 2025

The angiogenesis phenomenon is crucial for the formation of new blood vessels in cancer cells. cancerous cells' progress hampers other healthy main objective this study to explore and decipher multimodal natural compounds against VEGFR2, EphB4, FGFR-1, TIE-2 drug targets arrest progression. receptor-based pharmacophore modeling was developed validated through enrichment parameters. Further, hypothesis allowed screening druglike product databases such as SuperNatural 3.0, COCONUT, LOTUS. common pharmacophoric featured were assessed binding affinities using absolute end-point methods. Finally, density functional theory has been studied understand chemical reactivity stability protein complexes. Among all screened compounds, 17 found align accurately models having higher fitness scores scores. Taking reference drugs sorafenib (VEGFR2), NVP-BHG712 (EphB4), pemiganitib (FGFR-1), DP1919 (TIE-2), three promising CNP0003920, CNP0243075, CNP0211397 concluded based on their energies, interactions, molecular dynamics, optimal pharmacokinetic toxicity profiles. (DFT) results suggested that identified bound with complexes are stable. Our findings can represent a starting point developing analogues proteins.

Language: Английский

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New S- and N-alkyl functionalized bis-1,2,4-Triazolyl-based Derivatives as Potential Dual EGFRWT and EGFRT790M Inhibitors: Synthesis, Anti-proliferative Evaluation, Molecular Docking Study and ADMET Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140720 - 140720

Published: Nov. 1, 2024

Language: Английский

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Human Epididymis Protein 4 (HE4) as a promising biomarker and therapy target in fibrotic diseases: A review

Journal of Holistic Integrative Pharmacy, Journal Year: 2024, Volume and Issue: 5(4), P. 291 - 298

Published: Dec. 1, 2024

Language: Английский

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