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• W3208648607 abstract "Abstract Asymmetric synthesis, in particular enantioselectivity, has permitted the assembly of complex molecules; consequently, many clinical trials are going on to compare the efficacy and safety of each pair of enantiomers. In this sense, to envisage the suitability to synthesize the ( S )‐stereoisomers (hypothetical) of ( R )‐perezone, ( R )‐isoperezone and their corresponding sulfur‐derivatives, in this work, their molecular properties (geometrical, electronic, and spectroscopic) and chemical reactivity descriptors at the theoretical level were compared with the results of the previously studied ( R )‐stereoisomers, using DFT/B3LYP/6‐311++G(d,p), in agreement between both ( S / R )‐enantiomers. Concerning the electronic properties, the 6‐isopropylsulfanyl‐(8 S )‐perezone ( 1 a ) and 6‐benzylsulfanyl‐(8 R )‐perezone ( 2 c ) are hard molecules, in addition (8 R )‐isoperezone ( 4 ), 3‐benzylsulfanyl‐(8 S )‐isoperezone ( 3 c ), and 6‐benzylsulfanyl‐(8 S )‐perezone ( 1 c ) displayed comparable features to 6‐benzylsulfanyl‐(8 R )‐perezone ( 2 c ). The docking studies showed that ( S )‐derivatives exhibited a lower affinity to COX‐2 due to steric hindrance. Thus, 2 c showed the highest affinity to COX‐2 (ΔG=−9.53 kcal/mol). The highest differences in ΔG values were shown between 1 c and 2 c , while the lowest differences in ΔG values were displayed by 3 a and 4 a . Finally, the biological activity prediction for the hypothetic ( S )‐compounds revealed anti‐neoplasic activity, consequently their synthesis is recommended." @default.
• W3208648607 created "2021-11-08" @default.
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• W3208648607 date "2021-10-25" @default.
• W3208648607 modified "2023-10-18" @default.
• W3208648607 title "Can (<i>S</i>)‐Stereoisomers of Perezone and Its Derivatives Show Similar Activity to Its (<i>R</i>)‐Stereoisomers? A Computational Characterization and Docking Study" @default.
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• W3208648607 doi "https://doi.org/10.1002/slct.202102539" @default.
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