POTENTIAL DRUG TARGETS FOR ALOIN AND MICRODONTIN: AN IN-SILICO ANALYSIS
Abstract
ABSTRACT
Objective: The aim of this study was to study the interactions of Aloin and microdontin with antimalarial drug targets.
Methods: The ADMET properties of Aloin and microdontin were analyzed using LigandScout and Osiris Molecular Property Predictor tools. The
protein-ligand docking was performed in AutoDock software. AutoDock result was analyzed using PyMol and LigPlot+ software.
Results: ADMET analysis suggests no major side effects for both Aloin and microdontin. Docking results show that Aloin had the highest significance
with Plasmodium falciparum calcium-dependent protein kinase (PfCDPK2) with a free binding energy of –8.01 Kcal/Mol, Ki value of 1.35 µM and
6 hydrogen bonds. Microdontin had the highest significance toward Glutaredoxin-1 with –8.04 Kcal/Mol, Ki value of 1.28 µM and 3 hydrogen bonds.
Conclusion: Based on the observed results for the studied drug targets, the proposed mechanism of action of Aloin is suggestively concluded as
PfCDPK2 and for microdontin as glutaredoxin-1.
Keywords: Anti-malaria, Aloin, Microdontin, Autodock, Ligandscout.
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