Abstract:
Inhibition of cathepsin L (Cat L) can be considered a target for COVID-19 treatment.
Starchytapheta jamaicensis is a plant from the Verbenaceae family that is commonly used for
medicinal purposes. This study aims to analyze the inhibitory activities of compounds of
Stachytarpheta jamaicensis toward Cat L by computational docking analysis. Ten compounds
contained in the extracts (i.e., α-spinasterol, apigenin, luteolol-7-glucuronide, friedelin, hispidulin,
chlorogenic acid, ipolamiide, geraniol, hentriacontane, and γ-aminobutyric acid) were selected as
ligands; decanoyl-arg-val-lys-arg chloromethylketone and oxocarbazate were used as the
reference. Computational docking analysis was performed using Autodock Vina integrated into
PyRx 8.0 and visualized using the Discovery Studio Visualizer v19.1.0.18287 (2019 version)
based on the scoring functions. Seven bioactive compounds were bound more strongly than
decanoyl-arg-val-lys-arg chloromethylketone: α-spinasterol, apigenin, luteolol-7-glucuronide,
friedelin, hispidulin, chlorogenic acid, and ipolamiide. However, all bioactive compounds were
bound with less strength than oxocarbazate. Apigenin showed the best affinity, with much
hydrogen bonding, and had the same ASN18 residue as Cat L inhibitor 1. PreADMET showed that
all compounds of S. jamaicensis did not have hepatotoxicity, mutagenic, and carcinogenic criteria.
The current research indicates that S. jamaicensis compounds can be used as an inhibitor for Cat
L and as a COVID-19 drug candidate.
Keywords: active compounds, cathepsin L, COVID-19, SARS-CoV2, Stachytarpheta
jamaicensis
