Frontier orbital calculations revealed increased hardness for the –CF 3 modified drug D1 and increased softness for the iodinated drug D4 ; moreover, softness values of the drugs, except fluorine, followed an increasing trend with the substitution of halogens of greater atomic radii.
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Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach.
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