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- W4312491510 abstract "The current work focuses on the synthesis, characterization and docking study of two new fluorine containing steroidal esters, viz. 1a (3-β-(4-fluoro benzoyloxy)stigmast-5-en) and 1b (3-β-(2-fluoro benzoyloxy)stigmast-5-en). Synthesis of compounds 1a and 1b was done by conjugating β-sitosterol (1) with 4-fluorobenzoic acid and 2-fluorobenzoic acid, respectively using high yielding Steglich esterification method and their structures were identified using 1H NMR, FT-IR and UV spectroscopy as well as mass spectrometry. Docking studies of compounds 1, 1a and 1b assisted in evaluating the inhibitory effect of these steroids against the 2ITO a lung cancer protein. The ΔG values (binding energy) of all the compounds revealed that synthetic derivatives 1a (with binding energy –9.6 Kcal/mol) and 1b (with binding energy –9.5 Kcal/mol) are more potent than the parent molecule, compound 1 (with binding energy –7.5 Kcal/mol). A comparative atoms in molecules (AIM) studies predicted greater stability of compound 1b over 1a. High value of β0 of 1a (4.1 × 10–30 esu) suggested that they may be used as NLO materials." @default.
- W4312491510 created "2023-01-05" @default.
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- W4312491510 date "2022-01-01" @default.
- W4312491510 modified "2023-10-18" @default.
- W4312491510 title "Efficient Synthesis of Fluorinated Derivatives from Isolated 24-Ethyl cholest-5-en-3β-ol: Characterization, Quantum Chemical Calculations by DFT and Molecular Docking" @default.
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- W4312491510 doi "https://doi.org/10.14233/ajchem.2022.24011" @default.
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