Natural based piperine derivatives as potent monoamine oxidase inhibitors: an in silico ADMET analysis and molecular docking studies

Table 2 MAO inhibitory activity of piperine derivatives

Sr. no	hMAO-A IC₅₀, µM^a	hMAO-B IC₅₀, µM^a	Docking score hMAO-A	Free energy of binding, kcal/mol (hMAO-A)	Docking score hMAO-B	Free energy of binding, kcal/mol (hMAO-B)	Selectivity index^b
5	60.19 ± 0.087	14.19 ± 0.007	− 2.34	− 13.4	− 10.56	− 56.9	4.241
7	15.38 ± 0.071	52.20 ± 0.006	− 9.72	− 46.9	− 3.24	− 11.7	0.294
9	22.19 ± 0.07	71.01 ± 0.005	− 8.76	− 32.1	− 1.24	− 3.2	0.312
11	33.72 ± 0.071	20.59 ± 0.006	− 5.76	− 16.9	− 3.89	− 14.5	1.637
13	24.53 ± 0.002	65.99 ± 0.002	− 6.87	− 15.8	− 2.43	− 13.6	0.371
15	30.87 ± 0.005	12.15 ± 0.003	− 5.67	− 16.4	− 11.76	− 59.5	2.540
17a	32.33 ± 0.043	21.37 ± 0.007	− 4.84	− 12.9	− 8.65	− 33.2	1.512
17b	30.00 ± 0.005	17.90 ± 0.038	− 6.32	− 15.2	− 8.65	− 32.8	1.675
17c	16.11 ± 0.091	26.44 ± 0.063	− 7.98	− 16.2	− 5.43	− 17.3	0.609
Piperine	19.01 ± 0.031	17.57 ± 0.037	− 5.56	− 15.6	− 9.44	39.5	1.081
Clorgyline	18.74 ± 0.096	–	− 5.773	− 16.5	–	–	–
Harmine	23.12 ± 0.041	–	− 4.211	− 11.9	–	–	–
Pargyline	–	20.04 ± 0.095	–	–	− 6.061	− 15.3	–
Safinamide	–	24.23 ± 0.011	–	–	− 5.760	− 16.0	–

^aValues related for the evaluated compound absorption which provide 50% MAO-A and MAO-B inhibition, action, and are the mean SEM; statistical significance: p < 0.05 against the equivalent IC₅₀ values achieved against MAO-A and MAO-B, as identified through ANOVA/Dunnett’s test
^bSelectivity index = IC₅₀ (MAO-A)/IC₅₀ (MAO-B)

ISSN: 2661-801X