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COVID-19: CADD to the rescue.
Virus Research ( IF 2.5 ) Pub Date : 2020-05-14 , DOI: 10.1016/j.virusres.2020.198022 Abdulmujeeb T Onawole 1 , Kazeem O Sulaiman 2 , Temitope U Kolapo 3 , Fatimo O Akinde 4 , Rukayat O Adegoke 5
Virus Research ( IF 2.5 ) Pub Date : 2020-05-14 , DOI: 10.1016/j.virusres.2020.198022 Abdulmujeeb T Onawole 1 , Kazeem O Sulaiman 2 , Temitope U Kolapo 3 , Fatimo O Akinde 4 , Rukayat O Adegoke 5
Affiliation
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The recent outbreak of the deadly COVID-19 disease, being caused by the novel coronavirus (SARS-CoV-2), has put the world on red alert as it keeps spreading and recording more fatalities. Research efforts are being carried out to curtail the disease from spreading as it has been declared as of global health emergency. Hence, there is an exigent need to identify and design drugs that are capable of curing the infection and hinder its continual spread across the globe. Herein, a computer-aided drug design tool known as the virtual screening method was used to screen a database of 44 million compounds to find compounds that have the potential to inhibit the surface glycoprotein responsible for virus entry and binding. The consensus scoring approach selected three compounds with promising physicochemical properties and favorable molecular interactions with the target protein. These selected compounds can undergo lead optimization to be further developed as drugs that can be used in treating the COVID-19 disease.
中文翻译：
COVID-19：使用CADD进行救援。
最近由新型冠状病毒（SARS-CoV-2）引起的致命COVID-19病暴发使世界处于红色警戒状态，因为它不断蔓延并记录更多的死亡人数。为了减少这种疾病的蔓延，正在开展研究工作，因为这种疾病已被宣布为全球卫生紧急情况。因此，迫切需要鉴定和设计能够治愈感染并阻碍其在全球范围内持续传播的药物。在此，使用一种称为虚拟筛选方法的计算机辅助药物设计工具筛选了4,400万种化合物的数据库，以发现具有抑制可能导致病毒进入和结合的表面糖蛋白的化合物。共有评分方法选择了三种具有理想的理化性质和与靶蛋白的良好分子相互作用的化合物。这些选定的化合物可以进行前导优化，以进一步开发为可用于治疗COVID-19疾病的药物。
更新日期：2020-05-15
中文翻译：
COVID-19：使用CADD进行救援。
最近由新型冠状病毒（SARS-CoV-2）引起的致命COVID-19病暴发使世界处于红色警戒状态，因为它不断蔓延并记录更多的死亡人数。为了减少这种疾病的蔓延，正在开展研究工作，因为这种疾病已被宣布为全球卫生紧急情况。因此，迫切需要鉴定和设计能够治愈感染并阻碍其在全球范围内持续传播的药物。在此，使用一种称为虚拟筛选方法的计算机辅助药物设计工具筛选了4,400万种化合物的数据库，以发现具有抑制可能导致病毒进入和结合的表面糖蛋白的化合物。共有评分方法选择了三种具有理想的理化性质和与靶蛋白的良好分子相互作用的化合物。这些选定的化合物可以进行前导优化，以进一步开发为可用于治疗COVID-19疾病的药物。
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