Submission Details
Molecule(s):
CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O
CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1c(C)c3ccccc3[nH]c1=O)CC2
COc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)CC3)cc12
CC1(C)C[C@H](NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c2ccc(F)cc2O1
NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1
COc1ccc(C2(CNC(=O)[C@@H]3CN(C)C(=O)c4ccccc43)CCOCC2)cc1
Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)N(CC(=O)N3CC[C@H]4COC[C@H]4C3)C1=O)C2
O=C(N[C@@H]1CCCc2sccc21)c1ccc(=O)n(-c2ccccc2)n1
O=C(NC1(c2cccc(Cl)c2)CCCC1)[C@@H]1CCc2[nH]ncc2C1
C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@H]1CCCN(C(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)C1
Design Rationale:
These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes.
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