التفاصيل البيبلوغرافية
| العنوان: |
Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography. |
| المؤلفون: |
Guven, Omur, Gul, Mehmet, Ayan, Esra, Johnson, J Austin, Cakilkaya, Baris, Usta, Gozde, Ertem, Fatma Betul, Tokay, Nurettin, Yuksel, Busra, Gocenler, Oktay, Buyukdag, Cengizhan, Botha, Sabine, Ketawala, Gihan, Su, Zhen, Hayes, Brandon, Poitevin, Frederic, Batyuk, Alexander, Yoon, Chun Hong, Kupitz, Christopher, Durdagi, Serdar |
| المصدر: |
Crystals (2073-4352); Dec2021, Vol. 11 Issue 12, p1579-1579, 1p |
| مصطلحات موضوعية: |
X-ray crystallography, HIGH throughput screening (Drug development), ACQUISITION of data, SARS-CoV-2, PROTEOLYTIC enzymes |
| مستخلص: |
Since early 2020, COVID-19 has grown to affect the lives of billions globally. A worldwide investigation has been ongoing for characterizing the virus and also for finding an effective drug and developing vaccines. As time has been of the essence, a crucial part of this research has been drug repurposing; therefore, confirmation of in silico drug screening studies have been carried out for this purpose. Here we demonstrated the possibility of screening a variety of drugs efficiently by leveraging a high data collection rate of 120 images/second with the new low-noise, high dynamic range ePix10k2M Pixel Array Detector installed at the Macromolecular Femtosecond Crystallography (MFX) instrument at the Linac Coherent Light Source (LCLS). The X-ray Free-Electron Laser (XFEL) is used for remote high-throughput data collection for drug repurposing of the main protease (Mpro) of SARS-CoV-2 at ambient temperature with mitigated X-ray radiation damage. We obtained multiple structures soaked with nine drug candidate molecules in two crystal forms. Although our drug binding attempts failed, we successfully established a high-throughput Serial Femtosecond X-ray crystallographic (SFX) data collection protocol. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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