TY - JOUR
T1 - Molecular Docking Human Plasma Kallikrein to Prevent Acute Respiratory Distress Syndrome(ARDS) in COVID-19 Patient
AU - Feriawan Tan, null
AU - Cindy ApriliaEkaPrasanty, null
AU - Anna Surgean Veterini, null
AU - YuaniSetiawati, null
AU - Rizki Awaluddin, null
AU - Fadilah Fadilah, Dwitya Nur
AU - Siti Khaerunnisa, null
PY - 2021/8/16
Y1 - 2021/8/16
N2 - 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.
AB - 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.
KW - COVID-19
KW - ARDS
KW - Kallikrein
KW - Medicinal Plant
KW - Docking
KW - Health Risk
UR - https://medicopublication.com/index.php/ijfmt/article/view/16860
U2 - 10.37506/ijfmt.v15i4.16860
DO - 10.37506/ijfmt.v15i4.16860
M3 - Article
SN - 0973-9122
VL - 15
SP - 1146
EP - 1151
JO - Indian Journal of Forensic Medicine and Toxicology
JF - Indian Journal of Forensic Medicine and Toxicology
IS - 4
ER -