Submission Details
Molecule(s):
CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)C(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC(Cl)C[C@@H]2CN1C[C@@H](O)c1cccc([C@H](CCc2ccccc2C(C)(C)O)SC2(CC(=O)O)CC2)c1
CC(=O)CCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cccc12
Cc1c(O)cccc1C(=O)N[C@@H](SC1(CC(=O)O)CC1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1nc2cc(Cl)ccc2cc1C(=O)NC(C)(C)C
CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1
CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1
CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)c1cccc(NC(=O)OC2CO[C@H]3OCC[C@@H]23)c1
CC(C)CN(C[C@@H](O)[C@@H](/C=C/c1ccc2ccc(Cl)cc2n1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
Design Rationale:
The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era.