Drug Based Computational Analysis For Initial Stages Breast Caneer with Compounds Obtained from Acorus Calamus

Simple item page
dc.categoryJournal Article
dc.contributor.authorSanthy, K S
dc.date.accessioned2017-01-12T19:41:27Z
dc.date.available2017-01-12T19:41:27Z
dc.date.issued2015
dc.departmentLife Science - Zoologyen_US
dc.description.abstractThe 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.en_US
dc.identifier.urihttps://ir.avinuty.ac.in/handle/avu/1037
dc.langEnglishen_US
dc.publisher.nameInternational Journal of Pharmacognosy and Phytochemical Researchen_US
dc.publisher.typeInternationalen_US
dc.titleDrug Based Computational Analysis For Initial Stages Breast Caneer with Compounds Obtained from Acorus Calamusen_US
Files
Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
zoology.international_2012-2016_007.pdf
Size:
3.14 MB
Format:
Adobe Portable Document Format
Download
Collections
Journal Article