From:  Geothermal pteridophyte endophyte as a potential producer of anti-aggregation metabolites with relevance to neuroprotection

 Molecular Docking analysis of metabolite D11.

No.MoleculeBinding affinity (kcal/mol)Hydrogen interactionHydrophobic interactionVan der walls interaction
1Quercetin(–6.0)ALA 30PHE 13, ILE 31LYS 28, GLY 29, ASN 27, ALA 21, VAL 12, LEU 17
2Carmaphycin B(–5.6)PHE 20PHE 19VAL 18, ALA 21, GLY 29, ASN 27, VAL 24, GLU 22
3Kaempferol-7-O-deoxyhexosyl-3-O-acetylhexoside(–7.6)GLU 22, LYS 28PHE 19, ILE 31,ALA 21, VAL 24, ASN 27, GLY 29, ALA 30, LEU 17, VAL 18
4Hymenotamayonin F(–7.0)VAL 18PHE 19,PHE 20ALA 21, VAL 24, GLY 29, ASN 27
5Epicatechocorynantheine B(–6.7)ASN 27ILE 31, ALA 21, PHE 19VAL 18, LEU 17, ALA 39, PHE 20

Docking performed using AutoDock Vina (version 1.1.2) via PyRx (version 0.8; http://pyrx.sourceforge.net/).