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- Title
Synthesis, Cytotoxic Activity, Crystal Structure, DFT, Molecular Docking Study of β -Enaminonitrile Incorporating 1 H -Benzo[ f ]Chromene Moiety.
- Authors
Alsehli, Mosa H.; Al-Harbi, Lali M.; Okasha, Rawda M.; Fouda, Ahmed M.; Ghabbour, Hazem A.; Amr, Abd El-Galil E.; Elhenawy, Ahmed A.; El-Agrody, Ahmed M.
- Abstract
In this work, we used microwave irradiation conditions to synthesize β-enaminonitrile (4), which was affirmed using single crystal X-ray diffraction and the different spectral data. Two tumor cell lines, MCF-7 and MCF-7/ADR, as well as two normal cell lines, HFL-1 and WI-38, were used to assess the anticancer activity of compound 4. The studied molecule exhibited potent efficacy against the MCF-7 and MCF-7/ADR cell lines compared with the reference drugs. Furthermore, target compound 4 had feeble activity against HFL-1 and WI-38. The chemical reactivity was discussed using DFT and QTAIM analysis to study the intrinsic electronic properties of compound 4. A molecular docking study was also conducted to examine their binding affinity to the EGFR. Compound 4 revealed a stable binding mode at the enzyme active pocket more than the reference inhibitor. The docking analysis was performed for molecule (4).
- Subjects
CRYSTAL structure; MOIETIES (Chemistry); CELL lines; SINGLE crystals; ANTINEOPLASTIC agents; MOLECULAR docking
- Publication
Crystals (2073-4352), 2023, Vol 13, Issue 1, p24
- ISSN
2073-4352
- Publication type
Article
- DOI
10.3390/cryst13010024