In silico analysis of anticancer effects of anabasine derivatives

Abstract

In the paper a review of using of different derivatives of anabasine is represented. As well results of computer QSAR investigations of N-(anabazinil)-isobutyric acid, N-(anabazinil)- isovaleric acid, N-(anabazinil)-trimethylacetic acid, N-(anabazinil)-crotonic acid, N-(anabazinil)- chloroacetic acid are represented. For in silico analysis PASS, Molinspiration, OSIRIS software has been used. The results obtained show that summarizing all predictions N-(anabazinil)- isobutyric acid and N-(anabazinil)-chloroacetic acid are acceptable structures for creation new more active and effective derivatives as antitumor medicines. However, considering Cl-containing derivative it was concluded, that this molecule should be changed for decreasing parameters of toxicity with remaining the prospective bioactivity. Most given structures are corresponding to Lipinski’s rule and drug-likeness filters and can be considered as basic structures for constructing some new effective anticancer medicines.