Abstract
A combined experimental and theoretical investigation has been reported on N-(alanine)-p-styrene sulfonamide (abbreviated as ASS). The new title compound have been synthesized for the first time from the reaction of p-styrene sulfonyl chloride and (S)-alanine in the mild condition. The ASS was confirmed using FT-IR and 1H-NMR spectra. IR and 1H NMR spectrum, MEP and HOMO–LUMO analysis of the ASS have been investigated using DFT method. 1H-NMR chemical shift values have been compared with experimental data. The potential energy distribution (PED) of the normal modes among the respective internal coordinates have been calculated for ASS using the BALGA program and compared with theoretical and experimental values. The ASS is investigated against Staphylococcus aureus and Escherichia coli. Molecular Docking study has also been reported.
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