Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors
| العنوان: | Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
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| المؤلفون: | G Siva Kumar, Srikanth Sivangula, M. Elizabeth Sobhia, H. B. Singh, Ketan Ghosh, Joseph Gibson, Thongtinlal Haokip |
| المصدر: | Future Medicinal Chemistry |
| بيانات النشر: | Future Science Ltd, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Databases, Factual, Computer science, medicine.medical_treatment, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), Computational biology, Antiviral Agents, 01 natural sciences, Molecular Docking Simulation, Catalysis, water thermodynamics, 03 medical and health sciences, Drug Discovery, medicine, Humans, Computer Simulation, Protease Inhibitors, Coronavirus 3C Proteases, 030304 developmental biology, Pharmacology, 0303 health sciences, Virtual screening, Binding Sites, Protease, Molecular Structure, SARS-CoV-2, Drug discovery, Water, computer.file_format, Protein Data Bank, High-Throughput Screening Assays, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, main protease, structure based drug design, Thermodynamics, Molecular Medicine, Identification (biology), DrugBank, computer, Research Article |
| الوصف: | The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify these molecules, we followed a combinatorial structure-based strategy, which includes high-throughput virtual screening, molecular docking and WaterMap calculations. The study was carried out using Protein Data Bank structures 5R82 and 6Y2G. DrugBank, Enamine, Natural product and Specs databases, along with a few known antiviral drugs, were used for the screening. WaterMap analysis aided in the recognition of high-potential molecules that can efficiently displace binding-site waters. This study may help the discovery and development of antiviral drugs against SARS-CoV-2. |
| تدمد: | 1756-8927 1756-8919 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ec73d76d678626ff98ff8c12d727056 https://doi.org/10.4155/fmc-2020-0264 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....9ec73d76d678626ff98ff8c12d727056 |
| قاعدة البيانات: | OpenAIRE |
PDF full text from Publisher | تدمد: | 17568927 17568919 |
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