Tavares, Ana Beatriz M. L. A. published the artcileA Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin, Safety of Phenyl(pyridin-2-yl)methanone, the publication is Advanced Theory and Simulations (2022), 5(5), 2100464, database is CAplus.
The bindings of three different anticancer drugs, Cu(BpT)Br (2-benzoylpyridine thiosemicarbazone copper), NAMI-A (imidazolium trans-imidazoledimethylsulfoxide-tetrachlorido ruthenate), and DOX (doxorubicin), widely used in the breast cancer treatment, to human serum albumin (HSA) are investigated using a quantum chem. approach based on the d. functional theory calculations employing a dispersion corrected exchange-correlation functional within a fragmentation strategy. As a consequence, it is possible to identify the magnitude of the most relevant quantum binding interactions of these supramol. complexes, and thus guide their mol. modification process. The data obtained in this work highlight the power of quantum calculations as an important tool for the drug design process, and pave the way for the use of HSA-ligand interactions during the rational design of new anticancer compounds More important, the results show that HSA/multi-drug complex, formed by the combination of the three individual anticancer drugs [Cu(BpT)Br]-(NAMI-A)-(DOX), increases the targeting ability compared with each single drugs interaction with HSA, in agreement with in vivo predictions.
Advanced Theory and Simulations published new progress about 91-02-1. 91-02-1 belongs to pyridine-derivatives, auxiliary class Pyridine,Benzene,Ketone, name is Phenyl(pyridin-2-yl)methanone, and the molecular formula is CBF6K, Safety of Phenyl(pyridin-2-yl)methanone.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem