Molecular modeling studies of peptide drug candidates against SARS.

  title={Molecular modeling studies of peptide drug candidates against SARS.},
  author={Rui Zhang and Dongqing Wei and Qishi Du and Kuo-Chen Chou},
  journal={Medicinal chemistry (Shariqah (United Arab Emirates))},
  volume={2 3},
Flexible alignment and docking studies were conducted for the three octapeptides, ATLQANEV, AVLQSGFR, and ATLQAIAS, that were cleavable by SARS-CoV Mpro. It has been observed that all pharmacophores of the three peptides overlap very well, and that ATLQANEV binds best with the receptor, followed by AVLQSGFR, and then ATLQAIAS. During the process of docking the octapeptides to the SARS enzyme, the residues of the catalytic dyad, i.e., His-41 and Cys-145 are actively involved in forming the… CONTINUE READING

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