Identification of small molecules for hair growth stimulants (CIS2)
After the detailed analysis of scientific literature and recent patents, following targets were included into the reference set for virtual screening of novel hair growth stimulants:
- Transforming growth factor beta (TGF-β)
- PTHR1 (Parathyroid Hormone Receptor 1)
- FKBP (FK506-Binding Protein)
- Wnt activators
- JAK (Janus kinase)
- PDE4 (phosphodiesterase 4)
- NFkB (nuclear factor kB)
Open source and commercially available databaseses (SureChembl, ChemBL, SciFinder, Thomson Reuters Integrity) were analysed to collect the reference set for in silico screening procedure.
For every target, the following screening pipeline was applied:
- 2D pharmacophore similarity
- graph-based scaffold similarity
- 3D shape similarity
- molecular docking (in case when X-ray data is available)
After the in silico screening procedure, the chemical space of selected molecules was filtered with MCF (medicinal chemistry filters) to exclude toxic, unstable, reactive compounds, etc.
More than 5.500 compounds from the 2 collections were obtained as a result of virtual screening procedure (Tables 3,4, Figs. 3,4).
Fig.2: Sample of molecular structures filtered thru our CIS2 Chemical Inslico screening project on hair growth activators.