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State-of-the-art tools unveil potent drug targets amongst clinically approved drugs to inhibit helicase in SARS-CoV-2.
Archives of Medical Science ( IF 3.8 ) Pub Date : 2020-04-17 , DOI: 10.5114/aoms.2020.94567 J Francis Borgio 1, 2 , Hind Saleh Alsuwat 1 , Waad Mohammed Al Otaibi 1 , Abdallah M Ibrahim 1, 3 , Noor B Almandil 4 , Lubna Ibrahim Al Asoom 5 , Mohammed Salahuddin 6 , Balu Kamaraj 7 , Sayed AbdulAzeez 1
Archives of Medical Science ( IF 3.8 ) Pub Date : 2020-04-17 , DOI: 10.5114/aoms.2020.94567 J Francis Borgio 1, 2 , Hind Saleh Alsuwat 1 , Waad Mohammed Al Otaibi 1 , Abdallah M Ibrahim 1, 3 , Noor B Almandil 4 , Lubna Ibrahim Al Asoom 5 , Mohammed Salahuddin 6 , Balu Kamaraj 7 , Sayed AbdulAzeez 1
Affiliation
Introduction
The extreme health and economic problems in the world due to the SARS-CoV-2 infection have led to an urgent need to identify potential drug targets for treating coronavirus disease 2019 (COVID-19). The present state-of-the-art tool-based screening was targeted to identify drug targets among clinically approved drugs by uncovering SARS-CoV-2 helicase inhibitors through molecular docking analysis.
Material and methods
Helicase is a vital viral replication enzyme, which unwinds nucleic acids and separates the double-stranded nucleic acids into single-stranded nucleic acids. Hence, the SARS-CoV-2 helicase protein 3D structure was predicted, validated, and used to screen the druggable targets among clinically approved drugs such as protease inhibitor, nucleoside reverse transcriptase inhibitor, and non-nucleoside reverse transcriptase inhibitors, used to treat HIV infection using molecular docking analysis.
Results
Interaction with SARS-CoV-2 helicase, approved drugs, vapreotide (affinity: â12.88; S score: â9.84 kcal/mol), and atazanavir (affinity: â11.28; S score: â9.32 kcal/mol), approved drugs for treating AIDS-related diarrhoea and HIV infection, respectively, are observed with significantly low binding affinity and MOE score or binding free energy. The functional binding pockets of the clinically approved drugs on SARS-CoV-2 helicase protein molecule suggest that vapreotide and atazanavir may interrupt the activities of the SARS-CoV-2 helicase.
Conclusions
The study suggests that vapreotide may be a choice of drug for wet lab studies to inhibit the infection of SARS-CoV-2.
中文翻译：
最先进的工具在临床批准的药物中揭示了有效的药物靶点，以抑制 SARS-CoV-2 中的解旋酶。
简介
由于 SARS-CoV-2 感染导致的世界极端健康和经济问题导致迫切需要确定治疗 2019 年冠状病毒病 (COVID-19) 的潜在药物靶点。目前最先进的基于工具的筛选旨在通过分子对接分析发现 SARS-CoV-2 解旋酶抑制剂，从而在临床批准的药物中识别药物靶点。
材料与方法
解旋酶是一种重要的病毒复制酶，它解开核酸并将双链核酸分离成单链核酸。因此，预测、验证了 SARS-CoV-2 解旋酶蛋白 3D 结构，并用于筛选临床批准的用于治疗 HIV 的蛋白酶抑制剂、核苷类逆转录酶抑制剂和非核苷类逆转录酶抑制剂等药物中的可成药靶点使用分子对接分析感染。
结果
与 SARS-CoV-2 解旋酶、已批准药物、vapreotide（亲和力：–12.88；S 评分：–9.84 kcal/mol）和阿扎那韦（亲和力：–11.28；S 评分：–9.32）的相互作用kcal/mol)，分别被批准用于治疗 AIDS 相关性腹泻和 HIV 感染的药物，被观察到具有显着低的结合亲和力和 MOE 评分或结合自由能。临床批准的药物在 SARS-CoV-2 解旋酶蛋白分子上的功能结合口袋表明，vapreotide 和阿扎那韦可能会中断 SARS-CoV-2 解旋酶的活性。
结论
该研究表明，vapreotide 可能是湿实验室研究抑制 SARS-CoV-2 感染的一种药物选择。
更新日期：2020-04-17
The extreme health and economic problems in the world due to the SARS-CoV-2 infection have led to an urgent need to identify potential drug targets for treating coronavirus disease 2019 (COVID-19). The present state-of-the-art tool-based screening was targeted to identify drug targets among clinically approved drugs by uncovering SARS-CoV-2 helicase inhibitors through molecular docking analysis.
Material and methods
Helicase is a vital viral replication enzyme, which unwinds nucleic acids and separates the double-stranded nucleic acids into single-stranded nucleic acids. Hence, the SARS-CoV-2 helicase protein 3D structure was predicted, validated, and used to screen the druggable targets among clinically approved drugs such as protease inhibitor, nucleoside reverse transcriptase inhibitor, and non-nucleoside reverse transcriptase inhibitors, used to treat HIV infection using molecular docking analysis.
Results
Interaction with SARS-CoV-2 helicase, approved drugs, vapreotide (affinity: â12.88; S score: â9.84 kcal/mol), and atazanavir (affinity: â11.28; S score: â9.32 kcal/mol), approved drugs for treating AIDS-related diarrhoea and HIV infection, respectively, are observed with significantly low binding affinity and MOE score or binding free energy. The functional binding pockets of the clinically approved drugs on SARS-CoV-2 helicase protein molecule suggest that vapreotide and atazanavir may interrupt the activities of the SARS-CoV-2 helicase.
Conclusions
The study suggests that vapreotide may be a choice of drug for wet lab studies to inhibit the infection of SARS-CoV-2.
中文翻译：
最先进的工具在临床批准的药物中揭示了有效的药物靶点，以抑制 SARS-CoV-2 中的解旋酶。
简介
由于 SARS-CoV-2 感染导致的世界极端健康和经济问题导致迫切需要确定治疗 2019 年冠状病毒病 (COVID-19) 的潜在药物靶点。目前最先进的基于工具的筛选旨在通过分子对接分析发现 SARS-CoV-2 解旋酶抑制剂，从而在临床批准的药物中识别药物靶点。
材料与方法
解旋酶是一种重要的病毒复制酶，它解开核酸并将双链核酸分离成单链核酸。因此，预测、验证了 SARS-CoV-2 解旋酶蛋白 3D 结构，并用于筛选临床批准的用于治疗 HIV 的蛋白酶抑制剂、核苷类逆转录酶抑制剂和非核苷类逆转录酶抑制剂等药物中的可成药靶点使用分子对接分析感染。
结果
与 SARS-CoV-2 解旋酶、已批准药物、vapreotide（亲和力：–12.88；S 评分：–9.84 kcal/mol）和阿扎那韦（亲和力：–11.28；S 评分：–9.32）的相互作用kcal/mol)，分别被批准用于治疗 AIDS 相关性腹泻和 HIV 感染的药物，被观察到具有显着低的结合亲和力和 MOE 评分或结合自由能。临床批准的药物在 SARS-CoV-2 解旋酶蛋白分子上的功能结合口袋表明，vapreotide 和阿扎那韦可能会中断 SARS-CoV-2 解旋酶的活性。
结论
该研究表明，vapreotide 可能是湿实验室研究抑制 SARS-CoV-2 感染的一种药物选择。
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