Initial study on SARS-CoV-2 main protease inhibition mechanism of some potential drugs using molecular docking simulation


  • Quan Minh PHAM Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology
  • Thuy Huong Thi LE Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology
  • Toan Quoc TRAN Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology
  • Tung Son NGO Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
  • Dan Trong NGUYEN Vietnam-Russia Tropical Center, Nguyen Van Huyen, Cau Giay, Hanoi, Viet Nam
  • Thu Thuy Thi TRAN Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology
  • Cuong Manh NGUYEN Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology
  • Long Quoc PHAM Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology



COVID-19, SARS-CoV-2, autodock4, protease inhibitor, molecular docking


The infection by the new coronavirus SARS-CoV-2 (called as COVID-19 disease) is a worldwide emergency, however, there is no antiviral treatment or vaccine until now. The crystal structure of SARS-CoV-2 main protease has been made publicity in the Protein Data Bank recently. Many efforts have been conducted by scientists including the use of several commercial medicines, however, understanding at atomic level how these compounds prevent SARS-CoV-2 protease is still lacking. In this context docking protocol was employed to rapidly estimate the binding affinity and binding pose of six drugs on the main protease.


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