Santibáñez-Morán Marisa G, López-López Edgar, Prieto-Martínez Fernando D, Sánchez-Cruz Norberto, Medina-Franco José L
DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México Mexico City Mexico
Department of Pharmacology, Center of Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV) Mexico City Mexico.
RSC Adv. 2020 Jul 1;10(42):25089-25099. doi: 10.1039/d0ra04922k. eCollection 2020 Jun 29.
The pandemic caused by SARS-CoV-2 (COVID-19 disease) has claimed more than 500 000 lives worldwide, and more than nine million people are infected. Unfortunately, an effective drug or vaccine for its treatment is yet to be found. The increasing information available on critical molecular targets of SARS-CoV-2 and active compounds against related coronaviruses facilitates the proposal (or repurposing) of drug candidates for the treatment of COVID-19, with the aid of methods. As part of a global effort to fight the COVID-19 pandemic, herein we report a consensus virtual screening of extensive collections of food chemicals and compounds known as dark chemical matter. The rationale is to contribute to global efforts with a description of currently underexplored chemical space regions. The consensus approach included combining similarity searching with various queries and fingerprints, molecular docking with two docking protocols, and ADMETox profiling. We propose compounds commercially available for experimental testing. The full list of virtual screening hits is disclosed.
由严重急性呼吸综合征冠状病毒2（SARS-CoV-2，即新冠病毒病）引发的大流行已在全球造成超过50万人死亡，并有900多万人感染。不幸的是，尚未找到针对其治疗的有效药物或疫苗。关于SARS-CoV-2关键分子靶点和针对相关冠状病毒的活性化合物的信息不断增加，借助相关方法有助于提出（或重新利用）治疗新冠病毒病的候选药物。作为全球抗击新冠病毒病大流行努力的一部分，在此我们报告了对大量食品化学品和所谓的暗化学物质化合物集合进行的共识虚拟筛选。其基本原理是通过描述当前未充分探索的化学空间区域为全球努力做出贡献。共识方法包括将相似性搜索与各种查询和指纹相结合、使用两种对接协议进行分子对接以及进行ADMETox分析。我们提出了可用于实验测试的市售化合物。公开了虚拟筛选命中物的完整列表。
