Open AccessTHE SCREENING IN SILICO OF POTENTIAL 11-HYDROXYSTEROIDDEHYDROGENASE 1 INHIBITORS
Author(s) -
В. В. Липсон,
V. V. Borodina,
Ruslan Gr. Redkin,
N. V. Svetlichnaya,
T. A. Zubatyuk
Publication year - 2016
Publication title -
problemi endokrinnoï patologìï
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.141
H-Index - 2
eISSN - 2518-1432
pISSN - 2227-4782
DOI - 10.21856/j-pep.2016.1.08
Subject(s) - in silico , virtual screening , docking (animal) , sulfur , chemistry , amino acid residue , combinatorial chemistry , enzyme , nitrogen , molecule , stereochemistry , computational biology , biochemistry , organic chemistry , biology , drug discovery , peptide sequence , medicine , nursing , gene
It was conducted the virtual screening by molecular docking with the program AutoDoc 4.2. for 27 000 structures of nitrogen and sulfur containing heterocyclic compounds has been carried out in order to identify of the enzyme 11β-hydroxysteroiddehydrogenase (11β-HSD1) inhibitors among them. It was established that spiro(pyrrolidin-3,2’-oxindoles), molecules of which have the residues of sulfurcontaining amino acids have been demonstrated in silico the greatest affinity to the specified target. We concluded of the expediency of these substances synthesis, and their anti-diabetic properties were experimentally estimated