Category: T1 - COVID Specific Drug Discovery PS ID : DDT1-03

Screening of medicinal plants compound datasets against multiple targets of SARS-COV-2

Screening of Databases (see Guidelines) of medicinal plant derived compounds and compounds from Natural sources (for example, Flavonoids, Luteolin, Orientin, Myricetin, Scutellarein, Lycorine, etc.) against RNA polymerase, spike and/or proteases of SARS-COV-2 to identify 100 promising hits against any or more than one target using a novel methodology. The results should be benchmarked against the best docking scores as mentioned in the guidelines before proceeding further. Profile the Hydrogen bonds and identify the amino acid atoms from the receptor and the atoms of the ligands most stable in bonding. The figures of these profiles must be submitted for evaluation along with correct labelling of the atoms involved in the bonding processes. Simulation protocol should be validated through enrichment studies using a library of actives and inactives (decoys) provided. Enrichment factor should be > 40 at top 2%. The identified best 10promising hits should be further checked for stability in the active site of these targets using a molecular dynamics approach (e.g., by calculating by comparing RMSD, RMSF, radius of gyration and potential energy). The identified most promising should be further check for absorption, distribution, metabolism, excretion and toxicity potential. The top ranked hits (as per the guidelines) per target along with the novel screening methodology should be submitted for evaluation. Based on learning from the previous experience, design at least 10 new molecules with selected substitutions and evaluate them using the docking and MD simulations combination.

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