Top compounds in Ononis spinosa leaf extract having the lowest free energy of binding and with co-crystallised ligand (capsazepine)

Compound Free energy of binding
Residues involved in
hydrogen bond interactions
Residues involved in hydrophobic interactions
Campesterol –11.73 Arg557 Ser512, Leu515, Thr550, Ala546, Leu553, Met547, Phe587, Phe591, and Leu669
Stigmasterol –11.02 Arg557 and Gln700 Thr550, Leu515, Leu553, Ala566, and Glu570
Ononin –8.91 Tyr511 and Arg557 Leu515, Leu553, Ala566, and Ile573
Capsazepine (Ki = 120 nM) Glu570 Leu515, Met547, and Leu553
Korean J Pain 2021;34:262~270
© Korean J Pain