Author: Sovesh Mahapatra; Prathul Nath; Manisha Chatterjee; Neeladrisingha Das; Deepjyoti Kalita; Partha Roy; Soumitra Satapathi
Title: Repurposing Therapeutics for COVID-19: Rapid Prediction of Commercially available drugs through Machine Learning and Docking Document date: 2020_4_7
ID: m0q7rm6z_18
Snippet: The PDB structure of SARS spike protein receptor binding domain was retrieved from Protein data bank (PDB ID: 2GHV). The docking experiment was done with the patchdock server ( https://bioinfo3d.cs.tau.ac.il/PatchDock/). The results refinement and energy calculation was performed as per the algorithm used in the Firedock server. The result having minimum global energy was taken into consideration. Out of all 10 drugs predicted, Saquinavir (DrugBa.....
Document: The PDB structure of SARS spike protein receptor binding domain was retrieved from Protein data bank (PDB ID: 2GHV). The docking experiment was done with the patchdock server ( https://bioinfo3d.cs.tau.ac.il/PatchDock/). The results refinement and energy calculation was performed as per the algorithm used in the Firedock server. The result having minimum global energy was taken into consideration. Out of all 10 drugs predicted, Saquinavir (DrugBank ID -DB01232) (Figure 3a ) has shown the minimum global energy. Figure 3b shows the ligplot analysis having conventional H-bonding between ligand and TYR-C-494.
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