Successful «In Silico» Design of New Efficient Uranyl Bindersстатья
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Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
Аннотация:ISIDA (In Silico Design and Data Analysis) software have been used for
computer-aided molecular design of novel monoamides that efficiently extract
U(VI). A set of available experimental uranyl partition coefficients (logD) in a
water/toluene system for 19 monoamides has been used in order to establish quantitat-
ive relationships between the structure of the molecules and their extraction properties
using different machine-learning methods (multi-linear regression analysis, associated
neural networks, support vector machine). Then, developed structure-property models
have been applied to screen a virtual combinatorial library containing about 10,500
molecules. Hits’ selection has been performed taking into account for the extraction
property of molecules, their aqueous solubility (potential extractants must not be
soluble in water), and synthetic feasibility. Selected 21 hits have been synthesized
and studied experimentally as uranyl extractants using the same protocol as for the
molecules from the initial data set. Experiment shows that the theoretical calculations
reasonably well predict logD values for novel compounds. The data set of novel mono-
amides has been significantly enriched by efficient uranyl binders. One of the novel
molecules displays a slightly larger affinity for uranyl than previously known
extractants.