Laboratory of "Structural Bioinformatics"

Scientific supervisor: PhD in  Biological Sciences, Assoc. Unanyan L.S.

The purpose of the laboratory is research activity in the field of biomodeling and processes taking place in biomedical molecular systems.
The laboratory solves the following research tasks:
  1. in silico study of physico-chemical and pharmacokinetic parameters of compounds (ADME parameters);
  2. primary in silico assessment of toxicity of compounds;
  3. conducting a systematic search to identify and identify the complementarity of binding sites for the ligand-target system. Virtual screening of ligands based on pharmacophore;
  4. design and modification of bioactive compounds based on pharmacophore using chemoinformatics methods (design of medicinal compounds);
  5. prediction, determination and validation of molecular targets (proteins and nucleic acids) for the studied classes of compounds (Virtual target screening);
  6. conformational search for the best and reliable ligand orientation during ligand-target complexation (Molecular docking);
  7. in silico simulation of ligand-target system interactions in real time taking into account parameters close to real (Molecular dynamics);
  8. prediction of binding selectivity and the spectrum of action of ligands of various nature based on the analysis of virtual interactions (statistical processing of biological information).
The laboratory 's research interests cover the following areas:
  • Neurodegenerative diseases of humans and animals (Alzheimer's disease, Parkinson's);
  • Metabolic diseases of humans and animals (pathogenesis of diabetes mellitus and search for antidiabetic agents of various nature;
  • In silico development and evaluation of anticonvulsant bioactive compounds;
  • Chemoinformatics of antitumor compounds;
  • Databases of bioactive compounds.
Partner universities and research centers: Peter the Great St. Petersburg Polytechnic University (SPbPU), Stavropol Medical University.