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

Feriawan Tan, Cindy ApriliaEkaPrasanty, Anna Surgean Veterini, YuaniSetiawati, Rizki Awaluddin, Dwitya Nur Fadilah Fadilah, Siti Khaerunnisa

Research output: Contribution to journalArticlepeer-review

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 anin silico study which aims to determine the potential of active medicinal plant compounds in inhibiting thekallikrein-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 analyzedusing Autodock 4.2.The smallest binding energy obtained from docking 5TJX with several compoundsin 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 bestpotential as a plasma kallikrein inhibitor. However, further research is still needed to determine the potentialof drugs and medicinal plant active compounds for medical treatment.
Original languageEnglish
Pages (from-to)1146-1151
JournalIndian Journal of Forensic Medicine and Toxicology
Volume15
Issue number4
DOIs
Publication statusPublished - 16 Aug 2021

Keywords

  • COVID-19
  • ARDS
  • Kallikrein
  • Medicinal Plant
  • Docking
  • Health Risk

Fingerprint

Dive into the research topics of 'Molecular Docking Human Plasma Kallikrein to Prevent Acute Respiratory Distress Syndrome(ARDS) in COVID-19 Patient'. Together they form a unique fingerprint.

Cite this