Treatment of Liver Disease using Secondary Metabolites of Azadirachta
indica by Molecular Docking and Molecular Dynamics Simulations
Abstract
Transthyretin acts as a best protein target for which the medication
could be intended as an inhibitor to treat the disease. Various
flavonoids and alkaloids were retrieved from Azadirachta indica plant as
an agent to bind the pockets of the protein. In order to investigate the
binding patterns of flavanoids and alkaloids against Transthyretin (PDB
ID: 1ICT) and to use simulations of molecular docking and molecular
dynamics, the current in- silico research was performed. The molecular
docking result indicates that Quercetin (CID: 5280343) binds to the
region of active Transthyretin. pkCSM and molinspiration were used to
analyse all of the candidate’s properties. For the molecular dynamic
simulation studies the best compound Quercetin has been chosen. The
Molecular Dynamics Simulations analysis showed that 3000 ps of
Transthyretin and Transthyretin-Quercetin complex were stable. Finally,
the in silico research predicts that Quercetin may serve as a good
inhibitor for the treatment of the disease and that its therapeutic
potential may be demonstrated by further in vitro and in vivo studies.