A study on innovative computer simulation for drug design

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It is reported that non-steroidal anti-inflammatory drugs that block COX2 without inhibiting COX1 will be a better compound with less side effects. A proposal has been made to simulate enzyme selectivity by using Dcok4.0 and an article has been published in J.Chem. Software, 5(4) 147-62, (1999). Derivatives of HIV protease inhibitors have been synthesized by taking into consideration the structure of ligand complexes in HIV protease and a comparative study has been made between their Ki values and the Gibb's free energy obtained by applying molecular interaction between the enzyme and the ligand. A fair correlation was obtained and an article was reported in J.Chem. Software, 7(3) 103-114, (2001).Derivatives of anti-inflammatory agents with indole skeleton have been synthesized and their COX2 selectivity was examined by applying the originally proposed method and the paper was submitted to European Journal of Medicinal Chemistry.Docking modes of anti-inflammatory sampangine against DNA was investigated and we are in preparation to submit the result for publication. Besides, Docking modes of tyrosine kinase inhibitors and COX2 selective compounds retrieved from chemical substance database have been investigated, and the results will be published.Quite a few numbers of three-dimensional structures of prote in and DNA have been discovered and will be discovered more and more in the future . In addition to this feature, computer technology has made an enormous advancement. By applying these two types of advanced knowledge, we will continue to conduct docking research