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QSAR Study of Neuraminidase enzyme by Molecular Mechanic method, for Nano drug design

International Conference on Biophysical Chemistry (ICBC)
Publication Date
  • Enzyme Neuraminidase
  • Qsar
  • Drug Design
  • Molecular Mechanic
  • Biology
  • Computer Science
  • Design
  • Medicine
  • Physics


Nowadays drug design is made by two methods namely QSAR & Docking. QSAR reveals a quantitative relation between structure & function based on Hamt & Hansh equations. Statistical analysis ,molecular mechanics & molecular graphics have done a great assistance in drug designing. For the purpose of understanding of drug designing methods we should have a complete knowledge of Receptor, Ligand, Binding site & Target site.Since H1N1 influenza A infection is highly contagious ,its spread as epidemics & pandemics has made it a horrible disease.The WHO has many concerns in this issue & expends millions of dollars to produce drugs to suppress or treat this disease.For treatment of this disease a thorough knowledge of neuroaminidase protein is essential in order to produce potent drugs to suppress this enzyme. Due to virus's genomic inconstancy & point mutations, drugs that are no longer useful against this virus should not be used & new more potent & suppressing drugs must be designed .We studied the drug binding sites in dielecterics(32,63&78,39) in various temperatures(310,315,329&333 K), using Bioinformatics ,molecular mechanics & MM+ Mont carlo methods.We measured the potential energy of amino acids binding to the drug. Drug binding sites are mor dependant to dielectric constants rather to temperature and the optimum dielectric constsnt is 39/78.

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