SEARCH FOR STRUCTURAL SCAFFOLDS AGAINST SARS-COV-2 MPRO: AN IN SILICO STUDY

E. Onah, I. Ugwoke, U. J. Eze, H. C. Eze, S. Musa, S. Ndiana-Abasi, O. Okoli, I. E. Ekeh, A. Edet
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引用次数: 1

Abstract

The emergence of the deadly SARS-CoV-2, the etiologic agent of COVID-19 towards the end of the fourth quarter of 2019 has necessitated intensive research towards the development of drugs and vaccine that can combat the disease. Consequently, we conducted molecular docking of the e-Drug3D library using London dG and Affinity dG as scoring algorithms for common structural scaffolds in drug molecules with strong binding affinities towards SARS-CoV-2 Mpro. 15 drug molecules forming about 0.8% of the library bound strongly to the target protein, which gave rise to Two potential structural scaffolds: (4S,4aR,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide and the stilbenoid-like structure. These scaffolds could serve as potential starting points in the structure-based design of anti-SARS-CoV-2 drugs.
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寻找抗sars-cov-2 mpro的结构支架:一项计算机研究
致命的SARS-CoV-2是新冠肺炎的病原体,在2019年第四季度末出现,这就需要对开发能够对抗该疾病的药物和疫苗进行深入研究。因此,我们使用London dG和Affinity dG作为对严重急性呼吸系统综合征冠状病毒2 Mpro具有强结合亲和力的药物分子中常见结构支架的评分算法,对e-Drug3D文库进行了分子对接。形成约0.8%文库的15个药物分子与靶蛋白强烈结合,产生两种潜在的结构支架:(4S,4aR,5aR,12aS)-4-(二甲基氨基)-10,12,12a-三羟基-1,11-二氧代-1,4,4a,5,5a,6,11,12-八氢-2-四烯甲酰胺和类己烯结构。这些支架可以作为抗严重急性呼吸系统综合征冠状病毒2型药物基于结构设计的潜在起点。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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