Analyzing The Role Of Phytochemicals In Targeting Drug Transporter Protein Abcc6 Using Molecular Docking And Molecular Dynamics Simulations

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dc.contributor.authorPandya, H.en_US
dc.contributor.authorPatel, C. N.en_US
dc.contributor.authorBhavsar, M.en_US
dc.contributor.authorPandya, P. N.en_US
dc.contributor.authorPatel, S. K.en_US
dc.contributor.authorRawal, R. M.en_US
dc.date.accessioned2020-10-16T07:51:15Z
dc.date.accessioned2024-09-24T11:51:48Z
dc.date.available2020-10-16T07:51:15Z
dc.date.available2024-09-24T11:51:48Z
dc.date.issued2020-05
dc.description.abstractTriple negative breast cancer (TNBC) is an aggressive breast cancer subtype that lacks hormonal receptors. This reduces the therapeutic options for TNBC patients creating more focus on chemotherapy. Drug resistance has posed as a major hurdle in treating TNBC patients. Deregulation of drug transporter proteins is one of major factors that cause resistance to chemotherapeutic drugs. In this study, ABCC6 a drug transporter protein that is found dysregulated in several resistant cancer cells has been docked with natural compounds or phytochemicals with known anti-cancer activities. Subtrifloralactone G, a withanolide extracted from Deprea subtriflora is found to show highest binding energy with ABCC6 protein. Molecular dynamics simulations further prove the stability of the ABCC6 protein- Subtrifloralactone G ligand complex. ADMET analysis shows that phytochemical Subtrifloralactone G can be used as an anti-cancer therapeutic drug in treating resistant cancer cells. The study mainly focuses on the role of phytochemicals in treating resistant TNBC cells.en_US
dc.identifier.affiliationsDepartment of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Indiaen_US
dc.identifier.affiliationsDepartment of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Indiaen_US
dc.identifier.affiliationsDepartment of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Indiaen_US
dc.identifier.affiliationsDepartment of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Indiaen_US
dc.identifier.affiliationsDepartment of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Indiaen_US
dc.identifier.affiliationsDepartment of Life Sciences, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, Indiaen_US
dc.identifier.citationPandya H., Patel C. N., Bhavsar M., Pandya P. N., Patel S. K., Rawal R. M.. Analyzing The Role Of Phytochemicals In Targeting Drug Transporter Protein Abcc6 Using Molecular Docking And Molecular Dynamics Simulations. International Journal of Pharmaceutical Sciences and Drug Research. 2020 May; 12(3): 275-281en_US
dc.identifier.issn0975-248X
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/206319
dc.languageenen_US
dc.publisherMRI Publication Pvt. Ltd.en_US
dc.relation.issuenumber3en_US
dc.relation.volume12en_US
dc.source.urihttps://doi.org/10.25004/IJPSDR.2020.120310en_US
dc.subjectTNBCen_US
dc.subjectDrug resistanceen_US
dc.subjectPhytochemicalsen_US
dc.subjectMolecular dockingen_US
dc.subjectMolecular dynamics simulationsen_US
dc.subjectADMETen_US
dc.titleAnalyzing The Role Of Phytochemicals In Targeting Drug Transporter Protein Abcc6 Using Molecular Docking And Molecular Dynamics Simulationsen_US
dc.typeJournal Articleen_US
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