Category: T1 - COVID Specific Drug Discovery PS ID : DDT1-05

Designing newer quinoline analogues by performing molecular docking analysis of hydroxychloroquine and other quinolone agents against Spike- ACE2 complex, Transmembrane protease serine 2 and Spike protein of SARS-CoV-2

Antimalarial drugs hydroxychloroquine and chloroquine have been proven effective for the prophylactic treatment of COVID-19 in many patients. The exact mechanism of action of hydroxychloroquine and chloroquine as anti-CoV-2 is still unknown. Molecular docking of hydroxychloroquine and chloroquine on Spike-ACE2, Transmembrane protease serine 2 (TMPRSS2) and Spike protein of Cov-2 need to be carried out to understand their mechanism of action. The cut off values for the selection of molecules should be based on docking scores as per the guidelines for inhibitors designed for Spike Protein, for inhibitors designed for Spike: ACE2 complex and for inhibitors designed for TMPRSS2. 1D, 2D and 3D Structural as well as chemical properties of these two drug molecules and other analogs need to be explored with reference species, so as to design similar classes of molecules. Designed analog molecules need to be docked with above mentioned protein targets. MD simulations should be evaluated. Best 10 analogs should be identified based on delta E values. ADMET parameters are to be computationally evaluated and synthetic feasibility/accessibility predictions to be reported.

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