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Identification of anti-Parkinson's Disease Lead Compounds from Aspergillus ochraceus Targeting Adenosin Receptors A2A
ChemistryOpen ( IF 2.5 ) Pub Date : 2021-06-08 , DOI: 10.1002/open.202100022 Linzhen Hu 1 , Shuying Tian 1 , Rongrong Wu 1 , Zhou Tong 1 , Wen Jiang 1 , Ping Hu 1 , Xueyang Xiao 1 , Xueke Zhang 1 , Hui Zhou 1 , Qingyi Tong 2 , Yuanyuan Lu 3 , Zhiyong Huang 1, 4 , Yong Chen 1 , Yonghui Zhang 2
ChemistryOpen ( IF 2.5 ) Pub Date : 2021-06-08 , DOI: 10.1002/open.202100022 Linzhen Hu 1 , Shuying Tian 1 , Rongrong Wu 1 , Zhou Tong 1 , Wen Jiang 1 , Ping Hu 1 , Xueyang Xiao 1 , Xueke Zhang 1 , Hui Zhou 1 , Qingyi Tong 2 , Yuanyuan Lu 3 , Zhiyong Huang 1, 4 , Yong Chen 1 , Yonghui Zhang 2
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Two novel alkaloids compounds together with fifteen know metabolites were identified from Aspergillus ochraceus. The stereochemistry features of the new molecules were determined via HRESIMS, NMR, ECD, and XRD analyses. Amongst these, compounds two compounds exhibited potential efficacy as anti-Parkinson's disease with the EC50 values of 2.30 and 2.45 μM, respectively. ADMET prediction showed that these compounds owned favorable drug-like characteristics and safe toxicity scores towards CNS drugs. Virtual screening analyses manifested that the compounds exhibited not only robust and reliable interactions to adenosine receptors A2A, but also higher binding selectivity to A2A receptors than to A1 and A3 receptors. Molecular dynamics simulation demonstrated the reliability of molecular docking results and the stability of the complexes obtained with the novel compounds and A2A receptors in natural environments. It is the first time that anti-PD lead compounds have been identified from Aspergillus ochraceus and targeting adenosine A2A receptors.
中文翻译：
赭曲霉中靶向腺苷受体 A2A 的抗帕金森病先导化合物的鉴定
从赭曲霉中鉴定出两种新型生物碱化合物以及十五种已知代谢物。通过 HRESIMS、NMR、ECD 和 XRD 分析确定了新分子的立体化学特征。其中，化合物中的两种化合物表现出抗帕金森病的潜在功效，EC 50值分别为2.30和2.45μM。ADMET预测表明这些化合物具有良好的类药特性和对中枢神经系统药物的安全毒性评分。虚拟筛选分析表明，这些化合物不仅表现出与腺苷受体 A 2A强大且可靠的相互作用，而且对 A 2A受体比对 A 1和 A 3受体具有更高的结合选择性。分子动力学模拟证明了分子对接结果的可靠性以及新型化合物与A 2A受体形成的复合物在自然环境中的稳定性。这是首次从赭曲霉中鉴定出针对腺苷 A 2A受体的抗 PD 先导化合物。
更新日期：2021-06-09
中文翻译：
赭曲霉中靶向腺苷受体 A2A 的抗帕金森病先导化合物的鉴定
从赭曲霉中鉴定出两种新型生物碱化合物以及十五种已知代谢物。通过 HRESIMS、NMR、ECD 和 XRD 分析确定了新分子的立体化学特征。其中，化合物中的两种化合物表现出抗帕金森病的潜在功效，EC 50值分别为2.30和2.45μM。ADMET预测表明这些化合物具有良好的类药特性和对中枢神经系统药物的安全毒性评分。虚拟筛选分析表明，这些化合物不仅表现出与腺苷受体 A 2A强大且可靠的相互作用，而且对 A 2A受体比对 A 1和 A 3受体具有更高的结合选择性。分子动力学模拟证明了分子对接结果的可靠性以及新型化合物与A 2A受体形成的复合物在自然环境中的稳定性。这是首次从赭曲霉中鉴定出针对腺苷 A 2A受体的抗 PD 先导化合物。
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