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- W4225164025 abstract "(E)-4-(benzylideneamino)benzenesulfonamide (M1) compound was synthesized with a reaction of benzaldehyde and sulfanilamide; the resulting compound was confirmed with characterization studies like Infrared, UV-Visible, 1HNMR, and 13CNMR. M1 compound compared with theoretical study consuming DFT with support of Gaussian 09 software package. The Infrared was done by DFT way with B3LYP/631G+(d,p) and B3LYP/6311G+(d,p) basis set. The physical properties (ADMET) show an excellent bioactivity score which is 0.55 were done by the Swiss ADME online tool. The MD lessons were done by Auto-dock; it shows the highest binding energy is -7.66 interacted with Human carbonyl reductase (4Z3D) protein. Discovery Studio is used for protein preparation and result visualization. Wave functions like ELF, LOL, ALIE, and RDG show excellent results calculated from Multiwfn software. Antimicrobial activity studies indicate the compound has high antibacterial activity compared to Clindamycin (positive control)." @default.
- W4225164025 created "2022-05-01" @default.
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- W4225164025 date "2022-09-01" @default.
- W4225164025 modified "2023-10-09" @default.
- W4225164025 title "Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide" @default.
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- W4225164025 doi "https://doi.org/10.1016/j.molstruc.2022.133187" @default.
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