Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies
JS Al-Otaibi, YS Mary, YS Mary, CY Panicker… - Journal of Molecular …, 2019 - Elsevier
Cocrystals of pyrazinamide with p-toluenesulfonic acid (PZTSA) and ferulic acid (PZFER)
are investigated by density functional calculations to find geometrical parameters,
wavenumbers and different molecular properties. The vibrational modes associated with the
phenyl and pyrazine rings have small changes during the cocrystal formation, while
changes are associated with the amide group of pyrazinamide, hydroxyl and carboxylic
groups of ferulic acid and SO 3 group of PZTSA. Using density functional theory method the …
are investigated by density functional calculations to find geometrical parameters,
wavenumbers and different molecular properties. The vibrational modes associated with the
phenyl and pyrazine rings have small changes during the cocrystal formation, while
changes are associated with the amide group of pyrazinamide, hydroxyl and carboxylic
groups of ferulic acid and SO 3 group of PZTSA. Using density functional theory method the …
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