Open AccessIn silico analysis of anticancer effects of anabasine derivatives
Author(s) -
N.L. Shapekova,
R.Z. Safarov
Publication year - 2021
Publication title -
l.n. gumilev atyndaġy euraziâ u̇lttyk̦ universitetìnìn̦ habaršysy. biologiâlyk̦ ġylymdar seriâsy
Language(s) - English
Resource type - Journals
eISSN - 2663-130X
pISSN - 2616-7034
DOI - 10.32523/2616-7034-2021-134-1-6-19
Subject(s) - chloroacetic acid , lipinski's rule of five , chemistry , anabasine , in silico , anthranilic acid , stereochemistry , quantitative structure–activity relationship , combinatorial chemistry , computational chemistry , organic chemistry , alkaloid , biochemistry , gene
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.