A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in
December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies
available and investigations regarding the treatment of this disease are still lacking. In order to
identify a novel potent inhibitor, we performed blind docking studies on the main virus
protease Mpro with eight approved drugs belonging to four pharmacological classes such as:
anti-malarial, anti-bacterial, anti-infective and anti-histamine. Among the eight studied
compounds, Lymecycline and Mizolastine appear as potential inhibitors of this protease.
When docked against Mpro crystal structure, these two compounds revealed a minimum
binding energy of -8.87 and -8.71 kcal/mol with 168 and 256 binding modes detected in the
binding substrate pocket, respectively. Further, to study the interaction mechanism and
conformational dynamics of protein-ligand complexes, Molecular dynamic simulation and
MM/PBSA binding free calculations were performed. Our results showed that
both Lymecycline and Mizolastine bind in the active site. And exhibited good binding
affinities towards target protein. Moreover, the ADMET analysis also indicated drug-likeness
properties. Thus it is suggested that the identified compounds can inhibit Chymotrypsin-like
protease (3CLpro) of SARS-CoV-2.
CORDITE (CORona Drug InTEractions database) collects and aggregates data from PubMed, MedRxiv, BioRxiv, ChemRxiv and PMC for SARS-CoV-2. Its main focus is set on drug interactions either addressing viral proteins or human proteins that could be used to treat COVID.
It collects and provides up-to-date information on computational predictions, in vitro, as well as in vivo study data.
The information provided is for research only and we cannot guarantee the correctness of the data.
