Design, synthesis, biological evaluation, and in silico study of quinazoline-based dual inhibitors targeting EGFR and VEGFR-2 for cancer therapy

Arabian Journal of Chemistry, Journal Year: 2025, Volume and Issue: 0, P. 1 - 8

Published: March 31, 2025

Language: Английский

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Mechanistic Molecular Insights and Quantum Biological Properties of Methyl-Imidazole Derivatives as Potential Anticancer Agents

Asian Journal of Chemistry, Journal Year: 2025, Volume and Issue: 37(5), P. 1211 - 1223

Published: April 30, 2025

Methyl-imidazole derivatives are attracting considerable scientific attention because of their extensive and significant bioactivities. Hence, this work focuses on the investigation geometry, frontier molecular orbitals (FMOs), HOMO-LUMO energy gap, docking, bioavailability, ADMET pharmacokinetic properties 1-(4-methoxyphenyl)-2,4,5-trimethyl-1H-imidazole (M1), 4-(4,5-dimethyl-1H-imidazol-1-yl)benzenesulfonic acid (M2), N-hydroxy-N-(4-(2,4,6-trimethyl-1H-imidazol-1-yl)phenyl)hydroxylamine (M3) 2,4,5-trimethyl-1H-imidazole (M4) respectively, utilizing DFT at 6-311++g(d,p) basis set with different functionals viz. B3LYP, B3PW91, M062X, PBE0 ωB967XD. A high-level quantum computational study docking were performed to ascertain stability, reactivity drug likeness titled molecules. Especially, compound M2 had least gap (3.92 eV) its can be explained based attached sulphonic substituent compared M1, M3 M4, respectively. Interestingly, studied compounds showed good biological activities against various cancer proteins PDB IDs 3F66, 4XVE, 1XF0 5Y8Y. The molecules present a valuable opportunity for developing drugs improved therapeutic indices.

Language: Английский

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New quinazoline-N-4-fluorophenyl derivatives as potential anticancer agents: Discovery of a promising dual EGFR/VEGFR-2 inhibitor

Journal of King Saud University - Science, Journal Year: 2024, Volume and Issue: 36(11), P. 103518 - 103518

Published: Nov. 4, 2024

Language: Английский

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