Abstract
Benzopyrone derivatives (Coumarins) are well known inhibitors of P-glycoprotein (P-gp) mediated efflux. The high expression level of these efflux proteins promotes the growth of breast cancer stem cells (CSCs). The activity of breast CSCs is directly affected by the inhibition of efflux proteins by benzopyrone derivatives. Ligand based pharmacophoric study and structure based docking studies have been exploited for assessing this inhibitory activity. Based on QSAR results, a three point pharmacophore comprising of one hydrogen bond acceptor (A) and two condensed aromatic groups (R) has been designed. The atom based QSAR study was conducted to predict partial least square (PLS) statistical factors for test and training data sets. Some specific amino acids have been demonstrated to be actively involved in the ligand protein interaction. These structural features of ligands and active site residues of target protein provide new pathways to develop therapeutically important drugs for the inhibition of breast cancer stem cells.
Keywords: Breast cancer stem cells, P-glycoprotein (P-gp), Efflux, Quantitative structure activity relationship (QSAR), Benzopyrones.
Current Bioinformatics
Title:3D-QSAR and Docking Simulation Studies of Some Benzopyrone Derivatives as Inhibitors for Breast Cancer Stem Cell Growth via PGlycoprotein Mediated Efflux
Volume: 11 Issue: 3
Author(s): Anushree Tripathi and Krishna Misra
Affiliation:
Keywords: Breast cancer stem cells, P-glycoprotein (P-gp), Efflux, Quantitative structure activity relationship (QSAR), Benzopyrones.
Abstract: Benzopyrone derivatives (Coumarins) are well known inhibitors of P-glycoprotein (P-gp) mediated efflux. The high expression level of these efflux proteins promotes the growth of breast cancer stem cells (CSCs). The activity of breast CSCs is directly affected by the inhibition of efflux proteins by benzopyrone derivatives. Ligand based pharmacophoric study and structure based docking studies have been exploited for assessing this inhibitory activity. Based on QSAR results, a three point pharmacophore comprising of one hydrogen bond acceptor (A) and two condensed aromatic groups (R) has been designed. The atom based QSAR study was conducted to predict partial least square (PLS) statistical factors for test and training data sets. Some specific amino acids have been demonstrated to be actively involved in the ligand protein interaction. These structural features of ligands and active site residues of target protein provide new pathways to develop therapeutically important drugs for the inhibition of breast cancer stem cells.
Export Options
About this article
Cite this article as:
Tripathi Anushree and Misra Krishna, 3D-QSAR and Docking Simulation Studies of Some Benzopyrone Derivatives as Inhibitors for Breast Cancer Stem Cell Growth via PGlycoprotein Mediated Efflux, Current Bioinformatics 2016; 11 (3) . https://dx.doi.org/10.2174/1574893611999160610125100
DOI https://dx.doi.org/10.2174/1574893611999160610125100 |
Print ISSN 1574-8936 |
Publisher Name Bentham Science Publisher |
Online ISSN 2212-392X |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
Related Articles
-
The Complexity of Aging: Cancer Risk Among Elderly People and Infectious Risk Among Those with Cancer
Anti-Cancer Agents in Medicinal Chemistry An Augmented Passive Immune Therapy to Treat Fulminant Bacterial Infections
Recent Patents on Anti-Infective Drug Discovery Himalayan Plants as a Source of Anti-Cancer Agents: A Review
The Natural Products Journal Chemoprevention with Phytonutrients and Microalgae Products in Chronic Inflammation and Colon Cancer
Current Pharmaceutical Design Chronic Migraineurs Form Carboxyhemefibrinogen and Iron-Bound Fibrinogen
CNS & Neurological Disorders - Drug Targets Stem Cell Research and Therapy for Liver Disease
Current Stem Cell Research & Therapy Recurrent Scalp Lesions from Glioblastoma: Case Report and Literature Review
Current Cancer Therapy Reviews Application of Remote Ischemic Preconditioning in Patients Undergoing Chemotherapy with Anthracyclines
Current Enzyme Inhibition Traditional Chinese Medicine Remedy to Jury: The Pharmacological Basis for the Use of Shikonin as an Anticancer Therapy
Current Medicinal Chemistry Biodistribution, Safety and Organ Toxicity of Docetaxel-Loaded in HER-2 Aptamer Conjugated Ecoflex® Nanoparticles in a Mouse Xenograft Model of Ovarian Cancer
Recent Patents on Nanotechnology Unraveling Progesterone-Induced Molecular Mechanisms in Physiological and Pathological Conditions
Current Clinical Pharmacology The Genetic Basis of New Treatment Modalities in Melanoma
Current Drug Targets Applications of Micro/Nanotechnology in Ultrasound-based Drug Delivery and Therapy for Tumor
Current Medicinal Chemistry Protein Degradation Pathways after Brain Ischemia
Current Drug Targets Targeted Inhibition of AKT in Pancreatic Cancer
Current Cancer Therapy Reviews The Urokinase Plasminogen Activator System: Role in Malignancy
Current Pharmaceutical Design Interaction between Microbes and Host Intestinal Health: Modulation by Dietary Nutrients and Gut-Brain-Endocrine-Immune Axis
Current Protein & Peptide Science Highlights on Important Medicinal Plants for the Menopause Syndrome
Current Women`s Health Reviews Influence of Pulsing Electromagnetic Field Therapy on Gene Expression in Muscle Cells, Peripheral Circulation, and Metabolic Factors in Aging Adults
Current Chemical Biology Translational Optical Imaging in Diagnosis and Treatment of Cancer
Current Pharmaceutical Biotechnology