Cyclopeptide alkaloids from the Greek shrub Paliurus spina - christi and their in silico binding affinity to Dipeptidyl Peptidase IV.

A new cyclopeptide alkaloid, spinachristene A ( 1 ), along with two previously described, sanjoinenine ( 2 ) and oxyphylline C ( 3 ), were isolated from the fruits of Paliurus spina-christi Mill. All three metabolites are being isolated for the first time from the genus Paliurus . A model for the in silico binding affinity of compounds 1 - 3 to Dipeptidyl Peptidase IV (DPP4), which is related to type 2 diabetes (T2D), was developed. According to our model, compounds 1-3 were ranked in positions 9/12, 11/12 and 8/12, respectively and are predicted to exhibit significant affinity to DPP4, in the range of low 2-digit μΜ.