Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)

Table 1

Structures and inhibitory activity of compounds analyzed.

Compound	𝑛	Y	X	eqBuChE/EeAChE^a	MAO-B/MAO-A^a
1 (Figure 1)	—	—	—	0.0067±0.00047.4±0.10=1100	850000±1300015000±2200=0.020
2 (Figure 1)	—	—	—	>100>100 ≥100	100±7.063±2.0=0.63
3	0	CH	N	0.31±0.041.1±0.20=3.5	82±3.0750±20=9.1
4	1	CH	N	0.42±0.042.1±0.20=5.0	6.7±1.8130±41=19
5	2	CH	N	0.35±0.010.46±0.06=1.3	5.2±1.143±8.0=8.3
6	3	CH	N	0.26±0.070.99±0.08=3.8	10±4.02700±110=260
7	1	N	CH	>1000.80±0.10 ≥100	140±441400±500=10
8	2	N	CH	18.1±0.402.2±0.40=0.12	65±1711000±2400=170
9	2	N	N	>1007.6±0.40 ≥100	31±141600±710=54

aIC₅₀ (𝜇M).
Note: values are expressed as the mean ± standard error of the mean of at least three different experiments in quadruplicate [13].