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1	Crystal Structure Prediction of Diastereomeric Salts: A Step toward Rationalization of Racemate Resolution. Leusen, Frank J.J. January 2003 (has links) No / Crystal structure prediction simulations were carried out to explore the solid state packing alternatives of two diastereomeric salts consisting of a chlorine-substituted cyclic phosphoric acid and the two enantiomers of ephedrine. The experimentally observed crystal structures were correctly simulated with an error of a few kcal/mol. This represents a significant achievement in crystal structure prediction due to the complexity of the mathematical search problem at hand (two distinct molecules in the asymmetric unit, one of which is flexible) and due to the complex energetics of these organic salts. In principle, these simulations show the way toward a truly predictive model for racemate resolution by preferential crystallization of diastereomeric salts. Organic compounds Alcohols Ammonium Organic compounds Benzenic compound Chlorine Organic compounds Organic phosphate Oxygen phosphorus heterocycle Cocrystallization Diastereomer Crystal structure Mathematical models Digital simulation
2	Development of nonsymmetrical 1,4-disubstituted anthraquinones that are potently active against cisplatin-resistant ovarian cancer cells Teesdale-Spittle, P.H., Pors, Klaus, Brown, R., Patterson, Laurence H., Plumb, J.A. January 2005 (has links) No / A novel series of 1,4-disubstituted aminoanthraquinones were prepared by ipso-displacement of 1,4-difluoro-5,8-dihydroxyanthraquinones by hydroxylated piperidinyl- or pyrrolidinylalkyl-amino side chains. One aminoanthraquinone (13) was further derivatized to a chloropropyl-amino analogue by treatment with triphenylphosphine-carbon tetrachloride. The compounds were evaluated in the A2780 ovarian cancer cell line and its cisplatin-resistant variants (A2780/ cp70 and A2780/MCP1). The novel anthraquinones were shown to possess up to 5-fold increased potency against the cisplatin-resistant cells compared to the wild-type cells. Growth curve analysis of the hydroxyethylaminoanthraquinone 8 in the osteosarcoma cell line U-2 OS showed that the cell cycle is not frozen, rather there is a late cell cycle arrest consistent with the action of a DNA-damaging topoisomerase II inhibitor. Accumulative apoptotic events, using time lapse photography, indicate that 8 is capable of fully engaging cell cycle arrest pathways in G2 in the absence of early apoptotic commitment. 8 and its chloropropyl analogue 13 retained significant activity against human A2780/cp70 xenografted tumors in mice. Treatment resistance Transition metal Complexes Divalent metal Complexes Platinum II Complexes Malignant tumour Alkylating agent Vertebrata Mammalia Rodentia Cell line Chlorine Organic compounds Animal Ovary Tumour cell Human Alcohol Antineoplastic agent Mechanism of action Antimitotic Intraperitoneal administration Chemotherapy Cytotoxicity In vivo Pyrrolidine derivatives Piperidine derivatives Tricyclic compound Condensed benzenic compound Structure activity relation Diphenols Aromatic amine Ovarian cancer In vitro Chemical synthesis Cisplatin

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Crystal Structure Prediction of Diastereomeric Salts: A Step toward Rationalization of Racemate Resolution.

Development of nonsymmetrical 1,4-disubstituted anthraquinones that are potently active against cisplatin-resistant ovarian cancer cells