Discovery of reversible selective MAO-B inhibitors with anti-AChE activity derived from 4-oxo-N, 4-diphenyl butanamides - Supplementary Material

<strong>Table S1.</strong> Docking results of 4-oxo-N, 4-diphenyl butanamides against AChE, and MAOs.

<strong>Table S2.</strong> Calculated physiochemical descriptors of 4-oxo-N, 4-diphenyl butanamides using QikProp

<strong>Table S3 </strong>Compound purity by HPLC (method):

<strong>Figure S1.</strong> HPLC Chromatogram (tR, 3.007 min) of compound <strong>6h</strong> at 250 nm.

<strong>Table S4</strong> Permeability of nine commercial drugs used for validation of PAMPA-BBB assay

<strong>Figure S2. </strong>Linear correlation chart of experimental and literature reported permeability of commercial drugs for PAMPA-BBB assay.

<strong>Table S5.</strong> Permeability of 4-oxo-N, 4-diphenyl butanamides determined by BBB-PAMPA assay
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<strong>Table S6.</strong> Cell viability and neuroprotection of synthesized compounds on SH-SY5Y cell line

^{<strong>1</strong>}<strong>H &amp; </strong>^{<strong>13</strong>}<strong>C NMR spectra of Synthesised compounds:</strong>

<strong>表S1.</strong> 4-氧代-N,4-二苯基丁酰胺类化合物对乙酰胆碱酯酶（AChE）及单胺氧化酶类（MAOs）的对接结果

<strong>表S2.</strong> 采用QikProp计算的4-氧代-N,4-二苯基丁酰胺类化合物的理化描述符

<strong>表S3 </strong>化合物纯度（通过高效液相色谱法（HPLC）测定）：

<strong>图S1.</strong> 化合物<strong>6h</strong>在250 nm波长下的高效液相色谱（HPLC）色谱图（保留时间tR=3.007 min）

<strong>表S4.</strong> 用于验证平行人工膜渗透性测定-血脑屏障（PAMPA-BBB）实验的9种市售药物的渗透性

<strong>图S2.</strong> PAMPA-BBB实验中市售药物的实验渗透性与文献报道渗透性的线性相关图

<strong>表S5.</strong> 通过血脑屏障平行人工膜渗透性测定（BBB-PAMPA）实验确定的4-氧代-N,4-二苯基丁酰胺类化合物的渗透性

^{<strong>1</strong>}<strong>H及</strong>^{<strong>13</strong>}<strong>C核磁共振（NMR）光谱：</strong>