Drug Based Computational Analysis For Initial Stages Breast Caneer with Compounds Obtained from Acorus Calamus
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Date
2015
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Abstract
The present research on drug development, this study progressed to find the drug target for breast cancer from the plant
compound Acorus calamus. Analysis by GCMS of the extract revealed 14 compounds that were consequently taken in
for docking studies using highly influential proteins such as BRCAl, BRCA2, PTEN, HER2, CHEK2, ERBbl, ATM in
order to check the potential of the binding affinity of the compound. Out of 98 complexes docked with Schrodinger Glide
module, four complexes such as ERBbl interacted with [(2R)-2-[(lS)-l-hexadecanoyloxy-2-hydroxyethyl]-4-hydroxy-5-
oxo-2H-furan-3-yl] hexadecanoate, PTEN interacted with Tetradecanoic Acid, ATM interacted with Tetradecanoic acid
and CHEK2 interacted with 2-hydroxy-6-undecylbenzoic acid showed highest Glide score o f -7.17, -5.92,-4.56, -5.21
correspondingly. Further, Molecular Dynamics Simulation for the protein complex of ERBb2 done using Macromodel
module for 1 nanosecond revealed the protein is feasible deviation and fluctuation map from Root mean square
calculations. Based on this study, we can conclude that the ErBB 1 protein can be a good target for breast cancer diseased
pathway and can be considered that [(2R)-2-[(lS)-l-hexadecanoyloxy-2-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]
as a ligand can act as a good inhibitor for breast cancer.