Abstract
Epigallocatechin gallate (EGCG), epigallocatechin (EGC), epicatechin gallate (ECG) and epicatechin (EC) are major polyphenolic compounds isolated form tea (Camellia sinensis).The present study was carried to determine through an in silico approach the modulatory effects of catechins EC, ECG, EGC and EGCG on ouabain sensitive Na+/K+-ATPase enzyme in erythrocyte membrane of healthy human. In vitro incubation of catechins (ECG, EGCG, EGC and EC) with membrane inhibited Na+/K+-ATPase activity in the following order ECG≅EGCG>EGC≅EC at 10-5-10-6M. AutoDock3 docking simulation shows that catalytic unit α of Na+/K+-ATPase is actively involved in hydrogen bonding and hydrophobic interaction with ECG, EGC, EC and EGCG. The binding affinity at the active site has been found in the order of ECG>EGCG>EGC>EC with docking energy -9.91, -9.11, -8.40 and -7.19 kcal/mol respectively in comparison with ATP (-11.13kcal/mol). These observations corroborate the in vitro findings. The in vitro result validation using AutoDock3 simulation strongly support the interaction and modulation effects of catechins with Na+/K+-ATPase.
Keywords: Erythrocytes, in silico, Na+/K+ ATPase, Tea catechins.
The Natural Products Journal
Title:In Silico Validation for the Modulatory Effect of Tea Catechins on Erythrocyte Na+/K+-ATPase
Volume: 4 Issue: 3
Author(s): Prabhakar Singh, Rajesh K. Kesharwani, Krishna Misra and Syed I. Rizvi
Affiliation:
Keywords: Erythrocytes, in silico, Na+/K+ ATPase, Tea catechins.
Abstract: Epigallocatechin gallate (EGCG), epigallocatechin (EGC), epicatechin gallate (ECG) and epicatechin (EC) are major polyphenolic compounds isolated form tea (Camellia sinensis).The present study was carried to determine through an in silico approach the modulatory effects of catechins EC, ECG, EGC and EGCG on ouabain sensitive Na+/K+-ATPase enzyme in erythrocyte membrane of healthy human. In vitro incubation of catechins (ECG, EGCG, EGC and EC) with membrane inhibited Na+/K+-ATPase activity in the following order ECG≅EGCG>EGC≅EC at 10-5-10-6M. AutoDock3 docking simulation shows that catalytic unit α of Na+/K+-ATPase is actively involved in hydrogen bonding and hydrophobic interaction with ECG, EGC, EC and EGCG. The binding affinity at the active site has been found in the order of ECG>EGCG>EGC>EC with docking energy -9.91, -9.11, -8.40 and -7.19 kcal/mol respectively in comparison with ATP (-11.13kcal/mol). These observations corroborate the in vitro findings. The in vitro result validation using AutoDock3 simulation strongly support the interaction and modulation effects of catechins with Na+/K+-ATPase.
Export Options
About this article
Cite this article as:
Singh Prabhakar, Kesharwani K. Rajesh, Misra Krishna and Rizvi I. Syed, In Silico Validation for the Modulatory Effect of Tea Catechins on Erythrocyte Na+/K+-ATPase, The Natural Products Journal 2014; 4 (3) . https://dx.doi.org/10.2174/2210315504666141017001223
DOI https://dx.doi.org/10.2174/2210315504666141017001223 |
Print ISSN 2210-3155 |
Publisher Name Bentham Science Publisher |
Online ISSN 2210-3163 |
Call for Papers in Thematic Issues
Ayurvedic medicinal therapeutic approaches for inflammatory and neurodegenerative disorders
Usually, in our elderly population, neurodegenerative disorders occur due to neuron death. Alzheimer?s disease (AD) is an irreversible and progressive neurodegenerative disease. Dementia is the leading cause of AD, which affects about 30 million people worldwide. According to the World Alzheimer report 2018, a new case of dementia develops every ...read more
Recent Advances in Biotransformation of Bioactive Terpenoids using Aspergillus niger
Biotransformation is the reaction catalyzed by biological catalysts of either isolated enzymes or whole cell cultures of microorganisms. This process has been extensively applied in the conversion of bioactive terpenoids with high regio- and stereospecifity. This process has been also applied in the lead discovery and development. Aspergillus niger has ...read more
- 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
-
A Comprehensive Overview of Targeted Therapy in Metastatic Renal Cell Carcinoma
Current Cancer Drug Targets Resilience to Alzheimer's Disease: The Role of Physical Activity
Current Alzheimer Research Lock Stock and Barrel of Wound Healing
Current Pharmaceutical Design Critical Limb Ischemia: Definition and Natural History
Current Drug Targets - Cardiovascular & Hematological Disorders Mechanisms of Protective Effects of SGLT2 Inhibitors in Cardiovascular Disease and Renal Dysfunction
Current Topics in Medicinal Chemistry Current Status of Hormone Replacement Therapy in Post Menopausal Women
Current Drug Therapy A Critical Approach of Guideline Therapeutic Recommendations for NAFLD
Current Vascular Pharmacology Studies on the Transdermal Delivery of Nimodipine from a Menthol-based TTS in Human Volunteers
Current Drug Delivery Structural, Biochemical and Non-Traditional Cardiovascular Risk Markers in PCOS
Current Pharmaceutical Design Pesticides-induced Cardiovascular Dysfunctions: Prevalence and Associated Mechanisms
Current Hypertension Reviews Cholinesterase Inhibitors Slow Decline in Executive Functions, Rather than Memory, in Alzheimers Disease: A 1-Year Observational Study in the Sunnybrook Dementia Cohort
Current Alzheimer Research Rofecoxib in Patients with Mild Cognitive Impairment: Further Analyses of Data from a Randomized, Double-Blind, Trial
Current Alzheimer Research Application of Monoclonal Antibodies as Cancer Therapy in Solid Tumors
Current Clinical Pharmacology Bariatric Surgery and it Effects on the Respiratory System
Current Respiratory Medicine Reviews Poor Response to Antiplatelet Drugs. An Important Issue in Drug-Eluting Stents.
Current Clinical Pharmacology Sleep Apnea and Atrial Fibrillation; 2012 Update
Current Cardiology Reviews Understanding the Cardiovascular Actions of Soy Isoflavones: Potential Novel Targets for Antihypertensive Drug Development
Cardiovascular & Hematological Disorders-Drug Targets Hemothorax
Current Respiratory Medicine Reviews Hypertensive Cardiomyopathy in Asymptomatic Patients: A Neglected Diagnosis
Current Hypertension Reviews Capsule Endoscopy in Crohn’s Disease
Current Drug Targets