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Selection of Active Antiviral Compounds Against COVID-19 Disease Targeting Coronavirus Endoribonuclease Nendou/NSP15 Via Ligandbased Virtual Screening and Molecular Docking
Letters in Drug Design & Discovery ( IF 1 ) Pub Date : 2021-05-31 , DOI: 10.2174/1570180817999201211191445
Gaurav Joshi 1 , Ramarao Poduri 1
Affiliation  

Background: The rapid spread of SARS-CoV-2 has caused havoc and panic among individuals, which has further worsened due to the unavailability of a proven drug(s) regime.

Objective: The current work involves drug repurposing from the pool of USFDA approved drugs involving in silico virtual screening technique against COVID-19.

Materials and Methods: Methodology involves virtual screening of 8548 FDA approved drugs against target protein endoribonuclease NendoU (Nsp15) (PDB ID: 6VWW).

Result: Virtual screening-based analysis enabled us to identify four drugs, Eprosartan, Inarigivir soproxil, Foretinib, and DB01813 that could plausibly target Nsp15 against COVID-19 disease.

Conclusion: The work offers the scope to corroborate the findings via in vitro and in vivo techniques to identify the potential of selected leads against COVID-19. The outcome may also help in tracing their molecular mechanism(s) in addition to their development at the clinical level in the future.



中文翻译:

通过基于配体的虚拟筛选和分子对接选择针对冠状病毒内切核糖核酸酶 Nendou/NSP15 的针对 COVID-19 疾病的活性抗病毒化合物

背景:SARS-CoV-2 的快速传播在个人中造成了严重破坏和恐慌,由于没有经过验证的药物方案,这种情况进一​​步恶化。

目标:目前的工作涉及从 USFDA 批准的药物池中重新利用药物,这些药物涉及针对 COVID-19 的计算机虚拟筛选技术。

材料和方法:方法学涉及针对靶蛋白内切核糖核酸酶 NendoU(Nsp15)(PDB ID:6VWW)对 8548 种 FDA 批准的药物进行虚拟筛选。

结果:基于虚拟筛选的分析使我们能够确定四种药物,依普罗沙坦、Inarigivir soproxil、Foretinib 和 DB01813,它们可以合理地针对 Nsp15 对抗 COVID-19 疾病。

结论:这项工作提供了通过体外和体内技术证实这些发现的范围,以确定选定的线索对抗 COVID-19 的潜力。除了未来在临床水平上的发展外,该结果还可能有助于追踪其分子机制。

更新日期:2021-05-31
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