A recent discovery of aromatase crystal structure triggered the efforts to design novel aromatase inhibitors for breast cancer therapy. While correlating docking scores with inhibitory potencies of known ligands, feeble robustness of scoring functions toward prediction was observed. This prompted us to develop new prediction models using stepwise regression analysis based on consensus of different docking and their scoring methods (GOLD, LIGANDFIT, and GLIDE). Quantitative structure-activity relationships were developed between the aromatase inhibitory activity (pIC 50 ) of flavonoid derivatives (n = 39) and docking scores and docking descriptors. QSAR models have been validated internally [using leave-oneout cross-validated r 2 cv (LOO À Q2 )] and externally to ensure the predictive capacity of the models.
Design, Microwave-Assisted Synthesis and in silico Docking Studies of New 4H-Pyrimido[2,1-b]benzothiazole-2-arylamino-3-cyano-4-ones (III) as PossibleAdenosine A2B Receptor Antagonists. -(BALAKUMAR, C.; KISHORE, D. P.; RAO, K. V.; NARAYANA, B. L.; RAJWINDER, K.; RAJKUMAR, V.; RAO*, A. R.; Indian J.
A new series of fused thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidinones was synthesized by condensation of ethyl-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophene-2-yl carbamate with aryl acid hydrazides in quantitative yields using a facile, one-pot procedure under microwave-assisted conditions.
Synthesis of 4-Alkoxy-2-aminothiophene-3-carbonitriles. -A facile protocol for the synthesis of functionalized title compounds (IV) (16 examples) involves transesterification of substrates with higher alcohols, subsequent reaction with dinitrile and final Gewald reaction. No reaction takes place with a tertiary alcohol. The process can also be used for the preparation of some amino analogues of type (VI). -(RAO, K. V.; BALAKUMAR, C.; NARAYANA, B. L.; KISHORE, D. P.; RAJWINDER, K.; RAO*, A. R.; Tetrahedron Lett. 54 (2013) 10, 1274-1278, http://dx.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.