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Synthesis, Estrogen Receptor Binding Affinity and Molecular Docking of Pyrimidine-Piperazine-Chromene and -Quinoline Conjugates

Synthesis, Estrogen Receptor Binding Affinity and Molecular Docking of Pyrimidine-Piperazine-Chromene and -Quinoline Conjugates

Iram Parveen, Naseem Ahmed, Danish Idrees, Parvez Khan, Md Imtaiyaz Hassan

Bioorg Med Chem Lett. 2017 Sep 15;27(18):4493-4499.

PMID: 28797797

Abstract:

Substituted 2-amino-7-((6-(4-(2-hydroxyethyl) piperazin-1-yl)-2-methylpyrimidin-4-yl)oxy)-4-phenyl-4H-chromene-3-carbonitriles and 2-amino-7-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)oxy)-4-phenyl-1,4-dihydroquinoline-3-carbonitriles were synthesized via an efficient multi-component one pot synthesis under mild conditions. These compounds 1-20 were evaluated against human breast cancer cell lines (MCF-7) and human embryonic kidney cells (HEK293) for cytotoxic activities. Among them, compounds 6, 7, 15, 17 and 19 showed better anti-proliferative activities as (IC50 value 48±1.70, 65±1.13, 92±1.18, 30±1.17 and 16±1.10µM) than curcumin drug (48±1.11µM). Molecular docking was also performed with active compounds 6, 7 and 15 against Bcl-2 protein which gave good binding affinity (ΔG=-9.08, -8.29 and -7.70kcal/mol) respectively. Furthermore, the structure-activity relationship (SAR) analysis revealed that the chromene and quinoline moieties, when attached with pyrimide and piperazine moieties, enhanced anti-proliferative activities.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP56672914	[4-[Bis(2-hydroxyethyl)amino]phenyl]-1,1,2-ethylenetricarbonitrile		56672-91-4	Price

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