Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

• Published in: Journal of biomolecular structure & dynamics Vol. 39; no. 8; pp. 2980 - 2992
• Main Authors: Elmezayen, Ammar D., Al-Obaidi, Anas, Şahin, Alp Tegin, Yelekçi, Kemal
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis 24.05.2021
• Subjects: ADMET; COVID-19; homology modeling; MD simulation; MM-PBSA; structure-based virtual screening; COVID-19; MD simulation; MM-PBSA; homology modeling; structure-based virtual screening; ADMET

In December 2019, COVID-19 epidemic was described in Wuhan, China, and the infection has spread widely affecting hundreds of thousands. Herein, an effort was made to identify commercially available drugs in order to repurpose them against coronavirus by the means of structure-based virtual screening...