2024
DOI: 10.1002/slct.202404283
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Unveiling Novel Hybrids Quinazoline/Phenylsulfonylfuroxan Derivatives with Potent Multi‐Anticancer Inhibition: DFT and In Silico Approach Combining 2D‐QSAR, Molecular Docking, Dynamics Simulations, and ADMET Properties

Abdelmadjid Guendouzi,
Lotfi Belkhiri,
Abdelkrim Guendouzi
et al.

Abstract: In this work, the biological activities of 29 novel quinazoline/phenylsulfonylfuroxan derivatives (1a–z, 1aa, 1ab, 2a, 2b, 2d, and 2f) were computationally investigated as potential anti‐cancer inhibitors against five cell lines, i.e., H1975, MCF‐7, Eca‐109, MGC‐803, and A549, which are involved in various diseases, including lung, breast, esophageal squamous carcinoma, and gastric cancer. The 2D‐QSAR predictive approach, exploiting multiple linear regression (MLR) models and rigorous internal and external cro… Show more

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