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利用计算研究鉴定新型跨膜丝氨酸蛋白酶2型新冠病毒药物候选物

Identification of novel transmembrane Protease Serine Type 2 drug candidates for COVID-19 using computational studies.

作者信息

Elbadwi Fatima A, Khairy Elaf A, Alsamani Fatima O, Mahadi Mariam A, Abdalrahman Segood E, Ahmed Zain Alsharf M, Elsayed Inas, Ibraheem Walaa, Alzain Abdulrahim A

机构信息

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Gezira, Sudan.

Department of Pharmacology, Faculty of Pharmacy, University of Gezira, Gezira, Sudan.

出版信息

Inform Med Unlocked. 2021;26:100725. doi: 10.1016/j.imu.2021.100725. Epub 2021 Sep 7.

DOI:10.1016/j.imu.2021.100725
PMID:34514079
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8421083/
Abstract

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) emergence has resulted in a global health crisis. As a consequence, discovering an effective therapy that saves lives and slows the spread of the pandemic is a global concern currently. drug repurposing is highly regarded as a precise computational method for obtaining fast and reliable results. Transmembrane serine-type 2 (TMPRSS2) is a SARS CoV-2 enzyme that is essential for viral fusion with the host cell. Inhibition of TMPRSS2 may block or lessen the severity of SARS-CoV-2 infection. In this study, we aimed to perform an drug repurposing to identify drugs that can effectively inhibit SARS-CoV-2 TMPRSS2. As there is no 3D structure of TMPRSS2 available, homology modeling was performed to build the 3D structure of human TMPRSS2. 3848 world-approved drugs were screened against the target. Based on docking scores and visual outcomes, the best-fit drugs were chosen. Molecular dynamics (MD) and density functional theory (DFT) studies were also conducted. Five potential drugs (Amikacin, isepamicin, butikacin, lividomycin, paromomycin) exhibited promising binding affinities. In conclusion, these findings empower purposing these agents.

摘要

严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的出现引发了一场全球健康危机。因此，目前全球都在关注寻找一种能挽救生命并减缓疫情传播的有效疗法。药物重新利用被高度视为一种能获得快速可靠结果的精确计算方法。跨膜丝氨酸蛋白酶2（TMPRSS2）是一种对SARS-CoV-2与宿主细胞融合至关重要的酶。抑制TMPRSS2可能会阻断或减轻SARS-CoV-2感染的严重程度。在本研究中，我们旨在进行药物重新利用，以识别能有效抑制SARS-CoV-2 TMPRSS2的药物。由于没有可用的TMPRSS2三维结构，我们进行了同源建模以构建人TMPRSS2的三维结构。针对该靶点对3848种已获全球批准的药物进行了筛选。根据对接分数和可视化结果，选择了最匹配的药物。还进行了分子动力学（MD）和密度泛函理论（DFT）研究。五种潜在药物（阿米卡星、异帕米星、布替卡星、青紫霉素、巴龙霉素）表现出有前景的结合亲和力。总之，这些发现为这些药物的重新利用提供了依据。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/549de110e5e0/gr11_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/03535466ac04/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/c3f2dd60566a/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/7aafa1e11358/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/2db931c9ce2c/gr4_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/72627588c5b2/gr5_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/7cd23c0beb62/gr6_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/6cc55b6d5def/gr7_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/c5809aaebb35/gr8_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/40ae52f978d3/gr9_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/f47b6a5ece62/gr10_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/549de110e5e0/gr11_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/03535466ac04/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/c3f2dd60566a/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/7aafa1e11358/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/2db931c9ce2c/gr4_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/72627588c5b2/gr5_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/7cd23c0beb62/gr6_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/6cc55b6d5def/gr7_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/c5809aaebb35/gr8_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/40ae52f978d3/gr9_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/f47b6a5ece62/gr10_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4634/8421083/549de110e5e0/gr11_lrg.jpg

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