Molecular docking, semi-empirical and molecular dynamics studies were conducted for a, b and c-cy... more Molecular docking, semi-empirical and molecular dynamics studies were conducted for a, b and c-cyclodextrin-associated inclusion complexes of antipyrine. The results of molecular modeling were systematically analyzed to determine the stability of inclusion complexes. In preliminary computational screening, b and c-cyclodextrin inclusion complexes of antipyrine were found to be more stable as compared to a-cyclodextrin based on docking score and binding free energies. Further, inclusion complex of antipyrine with c-cyclodextrin was prepared by freeze drying method. Formation of the inclusion complex was investigated by solid state characterization techniques such as thermogravimetric analysis, differential scanning calorimetry, X-ray diffraction, Fourier transform infrared spectroscopy and scanning electron microscopy. The changes observed in decomposition temperature, diffractogram, vibrational frequencies and morphological appearance confirmed the formation of inclusion complex. In addition, results from 1 H NMR and 2D NOESY studies supported the inclusion phenomenon. The results obtained from computational studies were found to be in consistent with experimental data to ascertain the encapsulation of antipyrine into c-cyclodextrin. The inclusion complex was found to be non-toxic toward MDCK-1 cell lines. Thus, this approach may be helpful in the formulation of drug molecules using cyclodextrins.
Molecular docking, semi-empirical and molecular dynamics studies were conducted for a, b and c-cy... more Molecular docking, semi-empirical and molecular dynamics studies were conducted for a, b and c-cyclodextrin-associated inclusion complexes of antipyrine. The results of molecular modeling were systematically analyzed to determine the stability of inclusion complexes. In preliminary computational screening, b and c-cyclodextrin inclusion complexes of antipyrine were found to be more stable as compared to a-cyclodextrin based on docking score and binding free energies. Further, inclusion complex of antipyrine with c-cyclodextrin was prepared by freeze drying method. Formation of the inclusion complex was investigated by solid state characterization techniques such as thermogravimetric analysis, differential scanning calorimetry, X-ray diffraction, Fourier transform infrared spectroscopy and scanning electron microscopy. The changes observed in decomposition temperature, diffractogram, vibrational frequencies and morphological appearance confirmed the formation of inclusion complex. In addition, results from 1 H NMR and 2D NOESY studies supported the inclusion phenomenon. The results obtained from computational studies were found to be in consistent with experimental data to ascertain the encapsulation of antipyrine into c-cyclodextrin. The inclusion complex was found to be non-toxic toward MDCK-1 cell lines. Thus, this approach may be helpful in the formulation of drug molecules using cyclodextrins.
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Papers by Ramesh Gannimani
inclusion complexes of antipyrine. The results of molecular modeling were systematically
analyzed to determine the stability of inclusion complexes. In preliminary computational
screening, b and c-cyclodextrin inclusion complexes of antipyrine were found to be more stable as compared
to a-cyclodextrin based on docking score and binding free energies. Further, inclusion complex of
antipyrine with c-cyclodextrin was prepared by freeze drying method. Formation of the inclusion complex
was investigated by solid state characterization techniques such as thermogravimetric analysis, differential
scanning calorimetry, X-ray diffraction, Fourier transform infrared spectroscopy and scanning
electron microscopy. The changes observed in decomposition temperature, diffractogram, vibrational frequencies
and morphological appearance confirmed the formation of inclusion complex. In addition,
results from 1
H NMR and 2D NOESY studies supported the inclusion phenomenon. The results obtained
from computational studies were found to be in consistent with experimental data to ascertain the
encapsulation of antipyrine into c-cyclodextrin. The inclusion complex was found to be non-toxic toward
MDCK-1 cell lines. Thus, this approach may be helpful in the formulation of drug molecules using
cyclodextrins.
inclusion complexes of antipyrine. The results of molecular modeling were systematically
analyzed to determine the stability of inclusion complexes. In preliminary computational
screening, b and c-cyclodextrin inclusion complexes of antipyrine were found to be more stable as compared
to a-cyclodextrin based on docking score and binding free energies. Further, inclusion complex of
antipyrine with c-cyclodextrin was prepared by freeze drying method. Formation of the inclusion complex
was investigated by solid state characterization techniques such as thermogravimetric analysis, differential
scanning calorimetry, X-ray diffraction, Fourier transform infrared spectroscopy and scanning
electron microscopy. The changes observed in decomposition temperature, diffractogram, vibrational frequencies
and morphological appearance confirmed the formation of inclusion complex. In addition,
results from 1
H NMR and 2D NOESY studies supported the inclusion phenomenon. The results obtained
from computational studies were found to be in consistent with experimental data to ascertain the
encapsulation of antipyrine into c-cyclodextrin. The inclusion complex was found to be non-toxic toward
MDCK-1 cell lines. Thus, this approach may be helpful in the formulation of drug molecules using
cyclodextrins.