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• W1871696945 abstract "The X-ray diffraction and spectroscopic properties of 1-amino-4-hydroxy-9,10-anthraquinone (1-AHAQ), a simple analogue of anthracycline chemotherapeutic drugs were studied by adopting experimental and computational methods. The optimized geometrical parameters obtained from computational methods were compared with the results of X-ray diffraction analysis and the two were found to be in reasonably good agreement. X-ray diffraction study, Density Functional Theory (DFT) and natural bond orbital (NBO) analysis indicated two types of hydrogen bonds in the molecule. The IR spectra of 1-AHAQ were studied by Vibrational Energy Distribution Analysis (VEDA) using potential energy distribution (PED) analysis. The electronic spectra were studied by TDDFT computation and compared with the experimental results. Experimental and theoretical results corroborated each other to a fair extent. To understand the biological efficacy of 1-AHAQ, it was allowed to interact with calf thymus DNA and human breast adino-carcinoma cell MDA-MB-231. It was found that the molecule induces apoptosis in this adinocarcinoma cell, with little, if any, cytotoxic effect in HBL-100 normal breast epithelial cell." @default.
• W1871696945 created "2016-06-24" @default.
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• W1871696945 date "2015-12-01" @default.
• W1871696945 modified "2023-10-03" @default.
• W1871696945 title "1-Amino-4-hydroxy-9,10-anthraquinone – An analogue of anthracycline anticancer drugs, interacts with DNA and induces apoptosis in human MDA-MB-231 breast adinocarcinoma cells: Evaluation of structure–activity relationship using computational, spectroscopic and biochemical studies" @default.
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• W1871696945 doi "https://doi.org/10.1016/j.bbrep.2015.10.008" @default.
• W1871696945 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5669404" @default.
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• W1871696945 hasPublicationYear "2015" @default.
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