Synthesis, crystal structure and biological evaluation of new phosphoramide derivatives as urease inhibitors using docking, QSAR and kinetic studies.

@article{Gholivand2019SynthesisCS,
  title={Synthesis, crystal structure and biological evaluation of new phosphoramide derivatives as urease inhibitors using docking, QSAR and kinetic studies.},
  author={Khodayar Gholivand and Mahsa Pooyan and Fahimeh Mohammadpanah and Foroogh Pirastefar and Peter C. Junk and Jun Wang and Ali Asghar Ebrahimi Valmoozi and Ahmad Mani-Varnosfaderani},
  journal={Bioorganic chemistry},
  year={2019},
  volume={86},
  pages={
          482-493
        }
}
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TLDR
A structural model for new potential inhibitors has been defined based on the activity results and the conclusions of the molecular modeling study on phosphoramide derivatives as urease inhibitors.
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TLDR
The structure-activity relationships of a series of phosphoramide derivatives for which the activity as urease inhibitors in both in vitro and in vivo assays is known are studied to propose a union mode to the active site of the enzyme for these compounds.
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TLDR
A series of temephos (Tem) derivatives were synthesized and characterized by 31P, 13C, and 1H NMR and FT-IR spectral techniques and it was clarified that the net charges of nitrogen and phosphorus atoms contribute important electronic function in the inhibition of ChEs.
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DFT–QSAR models for enzymes demonstrated the importance of ELUMO parameter in describing the anti-AChE and anti-urease activities of the synthesized compounds and electrophilicity descriptor can control the influence of the polarizability properties of N–H functional group of PAH derivatives in the inhibition of enzymes.
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