scholarly journals In silico identification of potential inhibitors of SARS-CoV-2 main protease using methods of virtual screening, docking, quantum chemistry and molecular dynamics

2020 ◽  
Author(s):  
A.M. Andrianov ◽  
Yu.V. Kornoushenko ◽  
A.D. Karpenko ◽  
I.P. Bosko ◽  
A.V. Tuzikov
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Quantum Chemistry ◽  
In Silico ◽  
Main Protease ◽  
In Silico Identification ◽  
Potential Inhibitors

scholarly journals In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2

2020 ◽  
pp. 1-15 ◽  
Author(s):  
D. S. N. B. K. Prasanth ◽  
Manikanta Murahari ◽  
Vivek Chandramohan ◽  
Siva Prasad Panda ◽  
Lakshmana Rao Atmakuri ◽  
...  
Keyword(s):  
In Silico ◽  
Spike Glycoprotein ◽  
Main Protease ◽  
In Silico Identification ◽  
Potential Inhibitors

scholarly journals In silico discovery of SARS-CoV-2 main protease inhibitors from the carboline and quinoline database

2021 ◽  
Author(s):  
Eldar Muhtar ◽  
Mengyang Wang ◽  
Haimei Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Protease Inhibitors ◽  
Surface Area ◽  
In Silico ◽  
Binding Energies ◽  
Main Protease ◽  
Poisson Boltzmann ◽  
Dynamics Simulations ◽  
Potential Inhibitors

Aim: SARS-CoV-2 caused more than 3.8 million deaths according to the WHO. In this urgent circumstance, we aimed at screening out potential inhibitors targeting the main protease of SARS-CoV-2. Materials & methods: An in-house carboline and quinoline database including carboline, quinoline and their derivatives was established. A virtual screening in carboline and quinoline database, 50 ns molecular dynamics simulations and molecular mechanics Poisson−Boltzmann surface area calculations were carried out. Results: The top 12 molecules were screened out preliminarily. The molecular mechanics Poisson−Boltzmann surface area ranking showed that p59_7m, p12_7e, p59_7k stood out with the lowest binding energies of -24.20, -17.98, -17.67 kcal/mol, respectively. Conclusion: The study provides powerful in silico results that indicate the selected molecules are valuable for further evaluation as SARS-CoV-2 main protease inhibitors.

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