Arabian Journal of Chemistry published new progress about Antitumor agents. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, Computed Properties of 17082-09-6.
Low, Chia Hui; Mohamad, Habsah; Mustafa, Siti Fatimah Zaharah; Mohd, Khamsah Suryati; Mat Nafi, Nor Elani published the artcile< Synthesis and computational study of 4-hydroxylbenzamide analogs as potential anti-breast cancer agent>, Computed Properties of 17082-09-6, the main research area is hydroxybenzamide preparation antitumor SAR mol docking; HDAC JAK2 EGFR inhibition.
In this work, several 4-hydroxybenzamide analogs, I [R = H, (E)-3-phenylprop-2-enoyl, 1,3-benzodioxole-5-carbonyl, etc.; R1 = H, 2-tert-butoxy-1,1-dimethyl-2-oxo-Et, 2-ethoxy-1,1-dimethyl-2-oxo-Et, etc.] , II [R2 = Me, tBu], III and IV coupled with 1,3-benzodioxole, α,β-unsaturated carbonyl and tert-Bu ester bases small mols. were synthesized via imidation, EDC coupling, and etherification reactions, then bio-active 4-hydroxybenzamide analogs, I,II, III and IV were studied using quantum calculations and mol. docking. The Frontier MOs and energy gap values were calculated using Time-Dependent D. Functional Theory (TD-DFT). Docking results showed I [R = (E)-3-phenylprop-2-enoyl, R1 = H] and IV as potent JAK2 inhibitors. I [R = 1,3-benzodioxole-5-carbonyl, 2-(1,3-benzodioxol-5-yl)ethyl, R1 = H] and I [R = H, R1 = (2-tert-butoxy-1,1-dimethyl-2-oxo-ethyl)] may be good HDAC II inhibitors. III may act as a potent EGFR inhibitor. These were followed by cytotoxic evaluation of 4-hydroxybenzamide analogs, I, II , III and IV on human estrogen receptor breast cancer cells (MCF-7), metastatic breast adenocarcinome cancer cells (MDA-MB-231) and fibroblast cells (NIH/3T3) resp. Mol. IV was found to have insignificant apoptosis against MCF 7 cell line and MDM-MD-231 cell lines with IC50 value 5.0μg/mL and 5.0μg/mL resp.
Arabian Journal of Chemistry published new progress about Antitumor agents. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, Computed Properties of 17082-09-6.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics