Exploring the binding interactions of NOP receptor with designed natural phytochemical-neuropeptide conjugates: an in silico and SPR study

Applied Biological Chemistry

Table 5 Pharmacokinetic properties of NPFF and MiF-1 and conjugates

Peptide/Conjugate	logP	Human intestinal absorption	BBB penetration	PgP inhibitor	PgP substrate	Pfizer rule	MDCK permeability	hERG blockers
NPFF	0.884	0.994	0.003	0.912	0.503	Accepted	9.25E-05	0.03
Betanin-NPFF	− 0.054	1	0.005	0	0.695	Accepted	4.47E-05	0.006
Betanin-di-NPFF	1.056	1	0	0	0.294	Accepted	1.66E-05	0
Betanin-tri-NPFF	2.574	1	0	0	0.149	Accepted	1.53E-05	0
Gallate-NPFF	0.806	1	0.001	0.192	0.852	Accepted	4.52E-05	0.016
Pomolate-NPFF	4.199	0.932	0.003	1	0.014	Accepted	1.34E-04	0.018
Sinapate-NPFF	1.643	0.996	0.002	0.999	0.984	Accepted	1.02E-04	0.024
MiF-1	− 0.367	0.01	0.137	0.009	0.83	Accepted	1.91E-05	0.032
Betanin-MiF-1	− 1.373	0.997	0.102	0	0.936	Accepted	1.14E-04	0.008
Betanin-di-MiF-1	− 1.148	0.996	0.089	0	0.881	Accepted	6.60E-05	0.008
Betanin-tri-MiF-1	− 0.193	0.999	0.056	0	0.881	Accepted	4.94E-05	0.008
Gallate-MiF-1	− 0.482	0.32	0.351	0.001	0.981	Accepted	3.30E-06	0.007
Pomolate-MiF-1	4.655	0.042	0.689	0.745	0	Accepted	2.97E-05	0.015
Sinapate-MiF-1	0.944	0.236	0.978	0.146	0.988	Accepted	5.65E-06	0.034