Gholivand, Khodayar published the artcileSynthesis, biological evaluation, QSAR study and molecular docking of novel N-(4-amino carbonylpiperazinyl) (thio)phosphoramide derivatives as cholinesterase inhibitors, Synthetic Route of 39546-32-2, the publication is Pesticide Biochemistry and Physiology (2014), 40-50, database is CAplus and MEDLINE.
Novel (thio)phosphoramidate derivatives based on piperidincarboxamide with the general formula of (NH2-C(O)-C5H9N)-P(X = O,S)R1R2 (1-5) and (NH2-C(O)-C5H9N)2-P(O)R (6-9) were synthesized and characterized by 31P, 13C, 1H NMR, IR spectroscopy. Furthermore, the crystal structure of compound (NH2-C(O)-C5H9N)2-P(O)(OC6H5) (6) was investigated. The activities of derivatives on cholinesterases (ChE) were determined using a modified Ellman’s method. Also the mixed-type mechanisms of these compounds were evaluated by Lineweaver-Burk plots. Mol. docking and quant. structure-activity relationship (QSAR) were used to understand the relationship between mol. structural features and anti-ChE activity, and to predict the binding affinity of phosphoramido-piperidinecarboxamides (PAPCAs) to ChE receptors. From mol. docking anal., noncovalent interactions especially hydrogen bonding as well as hydrophobic was found between PAPCAs and ChE. Based on the docking results, appropriate mol. structural parameters were adopted to develop a QSAR model. DFT-QSAR models for ChE enzymes demonstrated the importance of electrophilicity parameter in describing the anti-AChE and anti-BChE activities of the synthesized compounds The correlation matrix of QSAR models and docking anal. confirmed that electrophilicity descriptor can control the influence of the hydrophobic properties of P = (O, S) and C=O functional groups of PAPCA derivatives in the inhibition of human ChE enzymes.
Pesticide Biochemistry and Physiology published new progress about 39546-32-2. 39546-32-2 belongs to piperidines, auxiliary class Piperidine,Amine,Amide, name is Piperidine-4-carboxamide, and the molecular formula is C6H12N2O, Synthetic Route of 39546-32-2.
Referemce:
https://en.wikipedia.org/wiki/Piperidine,
Piperidine | C5H11N – PubChem