Background: The emergence of a new coronavirus (CoV), named 2019-nCoV, as an outbreak
originated in the city of Wuhan, China, has resulted in the death of more than 3,400 people this
year alone and has caused worldwide an alarming situation, particularly following previous CoV epidemics,
including the Severe Acute Respiratory Syndrome (SARS) in 2003 and the Middle East Respiratory
Syndrome (MERS) in 2012. Currently, no exists for infections caused by CoVs; however, some
natural products may represent potential treatment resources, such as those that contain diterpenes.
Objective: This study aimed to use computational methods to perform a virtual screening (VS) of candidate
diterpenes with the potential to act as CoV inhibitors.
Methods: 1,955 diterpenes, derived from the Nepetoideae subfamily (Lamiaceae), were selected using
the SistematX tool (https://sistematx.ufpb.br), which were used to make predictions. From the ChEMBL
database, 3 sets of chemical structures were selected for the construction of predictive models.
Results: The chemical structures of molecules with known activity against SARS CoV, two of which
were tested for activity against specific viral proteins and one of which was tested for activity against the
virus itself, were classified according to their pIC50 values [-log IC50 (mol/l)].
Conclusion: In the consensus analysis approach, combining both ligand- and structure-based VSs, 19
compounds were selected as potential CoV inhibitors, including isotanshinone IIA (01), tanshinlactone
(02), isocryptotanshinone (03), and tanshinketolactone (04), which did not present toxicity within the