TY - JOUR
T1 - In silico analysis of potential antidiabetic phytochemicals from Matricaria chamomilla l. Against ptp1b and aldose reductase for type 2 diabetes mellitus and its complications
AU - Hariftyani, Arisvia Sukma
AU - Kurniawati, Lady Aqnes
AU - Khaerunnisa, Siti
AU - Veterini, Anna Surgean
AU - Setiawati, Yuani
AU - Awaluddin, Rizki
N1 - Publisher Copyright:
© 2021, Korean Society of Pharmacognosy. All rights reserved.
PY - 2021
Y1 - 2021
N2 - Type 2 diabetes mellitus (T2DM) and its complications are important noncommunicable diseases with high mortality rates. Protein tyrosine phosphatase 1B (PTP1B) and aldose reductase inhibitors are recently approached and advanced for T2DM and its complications therapy. Matricaria chamomilla L. is acknowledged as a worldwide medicinal herb that has many beneficial health effects as well as antidiabetic effects. Our research was designed to determine the most potential antidiabetic phytochemicals from M. chamomilla employing in silico study. 142 phytochemicals were obtained from the databases. The first screening employed iGEMdock and Swiss ADME, involving 93 phytochemicals. Finally, 30 best phytochemicals were docked. Molecular docking and visualization analysis were performed using Avogadro, AutoDock 4.2., and Biovia Discovery Studio 2016. Molecular docking results demonstrate that ligand-protein interaction's binding affinities were -5.16 to -7.54 kcal/ mol and -5.30 to -12.10 kcal/mol for PTP1B and aldose reductase protein targets respectively. In silico results demonstrate that M. chamomilla has potential antidiabetic phytochemical compounds for T2DM and its complications. We recommended anthecotulide, quercetin, chlorogenic acid, luteolin, and catechin as antidiabetic agents due to their binding affinities against both PTP1B and aldose reductase protein. Those phytochemicals' significant efficacy and potential as antidiabetic must be investigated in further advanced research.
AB - Type 2 diabetes mellitus (T2DM) and its complications are important noncommunicable diseases with high mortality rates. Protein tyrosine phosphatase 1B (PTP1B) and aldose reductase inhibitors are recently approached and advanced for T2DM and its complications therapy. Matricaria chamomilla L. is acknowledged as a worldwide medicinal herb that has many beneficial health effects as well as antidiabetic effects. Our research was designed to determine the most potential antidiabetic phytochemicals from M. chamomilla employing in silico study. 142 phytochemicals were obtained from the databases. The first screening employed iGEMdock and Swiss ADME, involving 93 phytochemicals. Finally, 30 best phytochemicals were docked. Molecular docking and visualization analysis were performed using Avogadro, AutoDock 4.2., and Biovia Discovery Studio 2016. Molecular docking results demonstrate that ligand-protein interaction's binding affinities were -5.16 to -7.54 kcal/ mol and -5.30 to -12.10 kcal/mol for PTP1B and aldose reductase protein targets respectively. In silico results demonstrate that M. chamomilla has potential antidiabetic phytochemical compounds for T2DM and its complications. We recommended anthecotulide, quercetin, chlorogenic acid, luteolin, and catechin as antidiabetic agents due to their binding affinities against both PTP1B and aldose reductase protein. Those phytochemicals' significant efficacy and potential as antidiabetic must be investigated in further advanced research.
KW - Aldose reductase
KW - In silico
KW - Matricaria chamomilla L
KW - Molecular docking
KW - PTP1B
KW - Type 2 diabetes mellitus
UR - http://www.scopus.com/inward/record.url?scp=85113730820&partnerID=8YFLogxK
U2 - 10.20307/nps.2021.27.2.99
DO - 10.20307/nps.2021.27.2.99
M3 - Article
AN - SCOPUS:85113730820
SN - 1226-3907
VL - 27
SP - 99
EP - 114
JO - Natural Product Sciences
JF - Natural Product Sciences
IS - 2
ER -