Submission Details
Molecule(s):
COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3CC[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
Design Rationale:
The list of drugs designated as "approved" in the SUPERDRUG2 database (>3600) were subjected to screening by using molecular docking (AUTODOCK VINA and SMILES) for binding to the target: Mpro of SARS-CoV-2. The X-ray diffraction based structures of Mpro obtained from PDB were utilized as models for target structure. The the plasticity of the active site of the target Mpro was taken into account by use of multiple targets structures obtain from PDB: 6LU7, 5R82 and 6YB7. 5R82 was chosen for its high resolution and 6YB7 was chosen because it is the structure of the unbound form of this protease and 6LU7 was chosen because of the similarity of the bounding inhibitor N3 to potential therapeutic candidates under investigation. This hit was identified in the following report: Sekhar Talluri, “Molecular Docking and Virtual Screening based prediction of drugs for COVID-19”, Combinatorial Chemistry & High Throughput Screening (2020) 23: 1. https://doi.org/10.2174/1386207323666200814132149
Other Notes:
Beclabuvir is approved as an anti-viral drug in some countries (but it is not approved by FDA). Therefore, its pharmacokinetic and toxicity are well documented. Beclabuvir was predicted to bind with high affinity to the target protease Mpro of SARS-CoV-2.
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