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Several coumarin derivatives and their Pd(II) complexes as potential inhibitors of the main protease of SARS-CoV-2, an in silico approach
RSC Advances ( IF 3.9 ) Pub Date : 2020-9-23 , DOI: 10.1039/d0ra07062a Dejan A Milenković 1 , Dušan S Dimić 2 , Edina H Avdović 1, 3 , Zoran S Marković 1
RSC Advances ( IF 3.9 ) Pub Date : 2020-9-23 , DOI: 10.1039/d0ra07062a Dejan A Milenković 1 , Dušan S Dimić 2 , Edina H Avdović 1, 3 , Zoran S Marković 1
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The global pandemic of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) caused many fatalities among people and significantly influenced the global economy. Since efficient treatment is not available, the computational methods in biology and chemistry are a promising starting point towards adequate medication. Three previously synthesized coumarin derivatives and their Pd(II) complexes were examined for the binding affinity towards the Mpro protein of SARS-CoV-2 by molecular docking and compared to two Food and Drug Administration (FDA) drugs, cinanserin and chloroquine. All of the investigated compounds bind to the active position of the mentioned protein. Coumarin–Pd(II) complexes showed higher binding affinities compared to the approved drugs. The bindings of the bis(3-(1-((3-chlorophenyl)amino)ethylidene)-chroman-2,4-dione) palladium(II) complex, its corresponding ligand, and cinanserin to SARS-CoV-2 Mpro were further subjected to the molecular dynamics simulations. The binding free energies, computed by MM/PBSA approach were analyzed in detail and the importance of specific interactions outlined. These results showed that the molecules bearing structural similarity to the approved drugs and their complexes have the potential to inhibit the functional activity of SARS-CoV-2 protease and further experimental studies should be undertaken.
中文翻译：
几种香豆素衍生物及其 Pd(II) 复合物作为 SARS-CoV-2 主要蛋白酶的潜在抑制剂，一种计算机方法
严重急性呼吸系统综合症冠状病毒2（SARS-CoV-2）在全球大流行，造成多人死亡，并对全球经济产生了重大影响。由于无法实现有效的治疗，生物学和化学中的计算方法是实现充分药物治疗的一个有希望的起点。通过分子对接检查了三种先前合成的香豆素衍生物及其 Pd( II ) 复合物与 SARS-CoV-2 M pro蛋白的结合亲和力，并与两种食品和药物管理局 (FDA) 药物肉桂色林和氯喹进行了比较。所有研究的化合物都与上述蛋白质的活性位置结合。与已批准的药物相比，香豆素-Pd( II ) 复合物表现出更高的结合亲和力。双(3-(1-((3-氯苯基)氨基)亚乙基)-苯并二氢吡喃-2,4-二酮)钯( II )络合物及其相应配体和肉桂色林与SARS-CoV-2 M pro的结合进一步进行了分子动力学模拟。详细分析了通过 MM/PBSA 方法计算的结合自由能，并概述了特定相互作用的重要性。这些结果表明，与已批准药物结构相似的分子及其复合物具有抑制SARS-CoV-2蛋白酶功能活性的潜力，应进行进一步的实验研究。
更新日期：2020-09-23
中文翻译：
几种香豆素衍生物及其 Pd(II) 复合物作为 SARS-CoV-2 主要蛋白酶的潜在抑制剂，一种计算机方法
严重急性呼吸系统综合症冠状病毒2（SARS-CoV-2）在全球大流行，造成多人死亡，并对全球经济产生了重大影响。由于无法实现有效的治疗，生物学和化学中的计算方法是实现充分药物治疗的一个有希望的起点。通过分子对接检查了三种先前合成的香豆素衍生物及其 Pd( II ) 复合物与 SARS-CoV-2 M pro蛋白的结合亲和力，并与两种食品和药物管理局 (FDA) 药物肉桂色林和氯喹进行了比较。所有研究的化合物都与上述蛋白质的活性位置结合。与已批准的药物相比，香豆素-Pd( II ) 复合物表现出更高的结合亲和力。双(3-(1-((3-氯苯基)氨基)亚乙基)-苯并二氢吡喃-2,4-二酮)钯( II )络合物及其相应配体和肉桂色林与SARS-CoV-2 M pro的结合进一步进行了分子动力学模拟。详细分析了通过 MM/PBSA 方法计算的结合自由能，并概述了特定相互作用的重要性。这些结果表明，与已批准药物结构相似的分子及其复合物具有抑制SARS-CoV-2蛋白酶功能活性的潜力，应进行进一步的实验研究。
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