Six compounds were isolated from Penicillium sp. SG-W3, a marine-derived fungus, and their inhibitory activities against target enzymes relating to neurological diseases were evaluated. Compound 1 (pannorin) was a potent and selective monoamine oxidase (MAO)-A inhibitor with a 50% inhibitory concentration (IC50) of 1.734 μM and a selectivity index (SI) of > 23.07 versus MAO-B, and it showed an efficient antioxidant activity. All compounds showed weak inhibitory activities against acetylcholinesterase, butyrylcholinesterase, and β-secretase. The inhibition constant (Ki) of 1 for MAO-A was 1.049 ± 0.030 μM with competitive inhibition. Molecular docking simulation predicted that compound 1 forms hydrogen bonds with MAO-A, and binds more tightly to MAO-A than to MAO-B (− 25.02 and − 24.06 kcal/mol, respectively). These results suggest that compound 1 is a selective, reversible, and competitive MAO-A inhibitor that can be a therapeutic candidate for treating neurological diseases.

中文翻译：

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Pannorin 从海洋青霉菌中分离出来。SG-W3：选择性单胺氧化酶 A 抑制剂

从青霉菌中分离出六种化合物。评估了海洋来源的真菌SG-W3及其对与神经系统疾病相关的靶酶的抑制活性。化合物 1 (pannorin) 是一种有效的选择性单胺氧化酶 (MAO)-A 抑制剂，与 MAO-B 相比，50% 抑制浓度 (IC50) 为 1.734 μM，选择性指数 (SI) > 23.07，并且显示出高效的单胺氧化酶 (MAO)-A 抑制剂。抗氧化活性。所有化合物对乙酰胆碱酯酶、丁酰胆碱酯酶和β-分泌酶均表现出弱抑制活性。MAO-A 的抑制常数 (Ki) 为 1.049 ± 0.030 μM，具有竞争性抑制。分子对接模拟预测化合物 1 与 MAO-A 形成氢键，并且与 MAO-A 的结合比与 MAO-B 的结合更紧密（分别为 − 25.02 和 − 24.06 kcal/mol）。这些结果表明化合物 1 是一种选择性、可逆性和竞争性 MAO-A 抑制剂，可作为治疗神经系统疾病的候选药物。