Molecular Docking Human Plasma Kallikrein to Prevent Acute Respiratory Distress Syndrome(ARDS) in COVID-19 Patient

Abstract

SARS CoV-2 infection causes various clinical manifestations ranging from mild to severe. Acute Respiratory
Distress Syndrome (ARDS) is a severe complication of COVID-19 caused by activation of the kallikreinkinin
system which produces bradykinin which is a potent proinflammatory mediator. This research is an
in silico study which aims to determine the potential of active medicinal plant compounds in inhibiting the
kallikrein-kinin system.Molecular docking in this study using Autodock 4.2 with Lamarckian GA criteria.
Human plasma kallikrein (PDB ID: 5TJX) was docked with 70 compounds and one native ligandand analyzed
using Autodock 4.2.The smallest binding energy obtained from docking 5TJX with several compounds
in sequence, namely, xanthohumol, nafamostat, demethoxycurcumin, epicatechingallate, beta mangostin,
alpha mangostin (-9.52, -9.35, -9.33, -9.28, -9.19, -9.06 kcal/mol). Therefore, the compound shows the best
potential as a plasma kallikrein inhibitor. However, further research is still needed to determine the potential
of drugs and medicinal plant active compounds for medical treatment.