Computational Molecular Docking and X-ray Crystallographic Studies of Catechins in New Drug Design Strategies

The involvement of Nrf2 antioxidant signalling pathway in the protection of monocrotaline-induced hepatic sinusoidal obstruction syndrome in rats by (+)-catechin hydrate

(2018) Xiaoqi Jing et al.   FREE RADICAL RESEARCH

Can EGCG Alleviate Symptoms of Down Syndrome by Altering Proteolytic Activity?

(2018) Marzena Wyganowska-Świątkowska et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Binding of Catechins to Staphylococcal Enterotoxin A

(2018) Yuko Shimamura et al.   MOLECULES

In Vitro and In Silico Studies of the Molecular Interactions of Epigallocatechin-3-O-gallate (EGCG) with Proteins That Explain the Health Benefits of Green Tea

(2018) Koichi Saeki et al.   MOLECULES

Deciphering the binding behavior of flavonoids to the cyclin dependent kinase 6/cyclin D complex

(2018) Jingxiao Zhang et al.   PLoS One

Natural polyphenols as sirtuin 6 modulators

(2018) Minna Rahnasto-Rilla et al.   Scientific Reports

Small-Angle X-ray Scattering Study of Protein Complexes with Tea Polyphenols

(2017) Ce Shi et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Epigallocatechin gallate inhibits Streptococcus pneumoniae virulence by simultaneously targeting pneumolysin and sortase A

(2017) Meng Song et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

Probing the inhibitory activity of epigallocatechin-gallate on toxic aggregates of mutant (L84F) SOD1 protein through geometry based sampling and steered molecular dynamics

(2017) E. Srinivasan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The mechanism of interactions between tea polyphenols and porcine pancreatic alpha-amylase: Analysis by inhibition kinetics, fluorescence quenching, differential scanning calorimetry and isothermal titration calorimetry

(2017) Lijun Sun et al.   MOLECULAR NUTRITION & FOOD RESEARCH

Substitution at the C-3 Position of Catechins Has an Influence on the Binding Affinities against Serum Albumin

(2017) Masaki Ikeda et al.   MOLECULES

Inhibition of cytochrome P450 (CYP3A4) activity by extracts from 57 plants used in traditional chinese medicine (TCM)

(2017) Michael Wink et al.   Pharmacognosy Magazine

Molecular insights into the differences in anti-inflammatory activities of green tea catechins on IL-1β signaling in rheumatoid arthritis synovial fibroblasts

(2017) Sabrina Fechtner et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Integration of phytochemicals and phytotherapy into cancer precision medicine

(2017) Thomas Efferth et al.   Oncotarget

Epigallocatechin-3-gallate preferentially induces aggregation of amyloidogenic immunoglobulin light chains

(2017) Manuel Hora et al.   Scientific Reports

Inhibition of MMP-9 by green tea catechins and prediction of their interaction by molecular docking analysis

(2016) Jaganmay Sarkar et al.   BIOMEDICINE & PHARMACOTHERAPY

18F-Florbetapir and 18F-FDG PET/CT in Systemic Immunoglobulin Light Chain Amyloidosis Involving the Peripheral Nerves

(2016) Stephen M. Broski et al.   CLINICAL NUCLEAR MEDICINE

In Silico Analysis of Green Tea Polyphenols as Inhibitors of AChE and BChE Enzymes in Alzheimer’s Disease Treatment

(2016) Babar Ali et al.   CNS & Neurological Disorders-Drug Targets

Inhibition of p90 ribosomal S6 kinase attenuates cell migration and proliferation of the human lung adenocarcinoma through phospho-GSK-3β and osteopontin

(2016) Nabeel Abdulrahman et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Inhibition of pro-/active MMP-2 by green tea catechins and prediction of their interaction by molecular docking studies

(2016) Animesh Chowdhury et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Molecular evaluation of herbal compounds as potent inhibitors of acetylcholinesterase for the treatment of Alzheimer's disease

(2016) YAN-XIU CHEN et al.   Molecular Medicine Reports

Gallic Acid Content in Taiwanese Teas at Different Degrees of Fermentation and Its Antioxidant Activity by Inhibiting PKCδ Activation: In Vitro and in Silico Studies

(2016) Teeradate Kongpichitchoke et al.   MOLECULES

Cancer Preventive Activities of Tea Catechins

(2016) Chung Yang et al.   MOLECULES

Beneficial Effects of Tea and the Green Tea Catechin Epigallocatechin-3-gallate on Obesity

(2016) Takuji Suzuki et al.   MOLECULES

Long-Term Effects of (–)-Epigallocatechin Gallate (EGCG) on Pristane-Induced Arthritis (PIA) in Female Dark Agouti Rats

(2016) Anna Leichsenring et al.   PLoS One

Meta-Analysis of the Association between Tea Intake and the Risk of Cognitive Disorders

(2016) Qing-Ping Ma et al.   PLoS One

The structure of the catechin-binding site of human sulfotransferase 1A1

(2016) Ian Cook et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Epigallocatechin-3-gallate(EGCG) suppresses melanoma cell growth and metastasis by targeting TRAF6 activity

(2016) Jianglin Zhang et al.   Oncotarget

FBS or BSA Inhibits EGCG Induced Cell Death through Covalent Binding and the Reduction of Intracellular ROS Production

(2016) Yin Zhang et al.   Biomed Research International

Molecular Docking and Molecular Dynamics Simulation Studies to Predict Flavonoid Binding on the Surface of DENV2 E Protein

(2016) Nurul Azira Ismail et al.   Interdisciplinary Sciences-Computational Life Sciences

Regulation of Transforming Growth Factor β-Activated Kinase Activation by Epigallocatechin-3-Gallate in Rheumatoid Arthritis Synovial Fibroblasts: Suppression of K63-Linked Autoubiquitination of Tumor Necrosis Factor Receptor-Associated Factor 6

(2016) Anil K. Singh et al.   Arthritis & Rheumatology

Inhibition of Cholera Toxin and Other AB Toxins by Polyphenolic Compounds

(2016) Patrick Cherubin et al.   PLoS One

Mobilization of copper ions in human peripheral lymphocytes by catechins leading to oxidative DNA breakage: A structure activity study

(2015) Mohd Farhan et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Screening alpha-glucosidase and alpha-amylase inhibitors from natural compounds by molecular dockingin silico

(2015) Chien-Hung Jhong et al.   BIOFACTORS

Mechanism for the antibacterial action of epigallocatechin gallate (EGCg) onBacillus subtilis

(2015) Motokazu Nakayama et al.   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

Impact of tea drinking upon tuberculosis: a neglected issue

(2015) Mengshi Chen et al.   BMC PUBLIC HEALTH

Multiclass Comparative Virtual Screening to Identify Novel Hsp90 Inhibitors: A Therapeutic Breast Cancer Drug Target

(2015) Nageswara Dunna et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Complexes of green tea polyphenol, epigalocatechin-3-gallate, and 2S albumins of peanut

(2015) Jelena Vesic et al.   FOOD CHEMISTRY

(−)-Epigallocatechin-3-gallate Inhibits Fibrillogenesis of Chicken Cystatin

(2015) Na Wang et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma

(2015) Rituparna Bhattacharjee et al.   JOURNAL OF MOLECULAR MODELING

GRID and docking analyses reveal a molecular basis for flavonoid inhibition of Src family kinase activity

(2015) Bernice Wright et al.   JOURNAL OF NUTRITIONAL BIOCHEMISTRY

Screening of multi-targeted natural compounds for receptor tyrosine kinases inhibitors and biological evaluation on cancer cell lines, in silico and in vitro

(2015) Pushpendra Singh et al.   MEDICAL ONCOLOGY

Anti-inflammatory effect of procyanidin B1 on LPS-treated THP1 cells via interaction with the TLR4–MD-2 heterodimer and p38 MAPK and NF-κB signaling

(2015) Jing Xing et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Potent inhibition of VEGFR-2 activation by tight binding of green tea epigallocatechin gallate and apple procyanidins to VEGF: Relevance to angiogenesis

(2015) Christina W. A. Moyle et al.   MOLECULAR NUTRITION & FOOD RESEARCH

Mechanisms of body weight reduction and metabolic syndrome alleviation by tea

(2015) Chung S. Yang et al.   MOLECULAR NUTRITION & FOOD RESEARCH

Molecular interaction studies of green tea catechins as multitarget drug candidates for the treatment of Parkinson’s disease: computational and structural insights

(2015) Faizul Azam et al.   NETWORK-COMPUTATION IN NEURAL SYSTEMS

The effects of (−)-epicatechin on endothelial cells involve the G protein-coupled estrogen receptor (GPER)

(2015) Aldo Moreno-Ulloa et al.   PHARMACOLOGICAL RESEARCH

A study of procyanidin binding to Histatin 5 using Electrospray Ionization Tandem Mass Spectrometry (ESI-MS/MS) and molecular simulations

(2015) Joshua Shraberg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insight into the mechanism of polyphenols on the activity of HMGR by molecular docking

(2015) Shreesh Ojha et al.   Drug Design Development and Therapy

Epigallocatechin gallate affects glucose metabolism and increases fitness and lifespan in Drosophila melanogaster

(2015) Anika E. Wagner et al.   Oncotarget

Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

(2015) Fengchao Cui et al.   PLoS One

Computational and Biochemical Discovery of RSK2 as a Novel Target for Epigallocatechin Gallate (EGCG)

(2015) Hanyong Chen et al.   PLoS One

Review and Research Analysis of Computational Target Methods Using BioRuby and In silico Screening of Herbal Lead Compounds Against Pancreatic Cancer Using R Programming

(2014) Jayadeepa R.M et al.   CURRENT DRUG METABOLISM

Binding of flavonoids to staphylococcal enterotoxin B

(2014) Evgen Benedik et al.   FOOD AND CHEMICAL TOXICOLOGY

Interactions of epigallo-catechin 3-gallate and ovalbumin, the major allergen of egg white

(2014) Jana Ognjenović et al.   FOOD CHEMISTRY

Role of the Flavan-3-ol and Galloyl Moieties in the Interaction of (−)-Epigallocatechin Gallate with Serum Albumin

(2014) Min Li et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Identifying a C-terminal ATP binding sites-based novel Hsp90-Inhibitor in silico: A plausible therapeutic approach in Alzheimer’s disease

(2014) Shumaila Khalid et al.   MEDICAL HYPOTHESES

Molecular docking studies of flavonoids for their inhibition pattern against β-catenin and pharmacophore model generation from experimentally known flavonoids to fabricate more potent inhibitors for Wnt signaling pathway

(2014) Sajid Rashid et al.   Pharmacognosy Magazine

Docking Studies of Pakistani HCV NS3 Helicase: A Possible Antiviral Drug Target

(2014) Kaneez Fatima et al.   PLoS One

3-O-Galloylated Procyanidins from Rumex acetosa L. Inhibit the Attachment of Influenza A Virus

(2014) Andrea Derksen et al.   PLoS One

Molecular Interactions between (−)-Epigallocatechin Gallate Analogs and Pancreatic Lipase

(2014) Shihui Wang et al.   PLoS One

'Benifuuki' Green Tea Containing O-Methylated Catechin Reduces Symptoms of Japanese Cedar Pollinosis: A Randomized, Double- Blind, Placebo-Controlled Trial

(2014) Sawako Masuda et al.   ALLERGOLOGY INTERNATIONAL

Chromenylchalcones showing cytotoxicity on human colon cancer cell lines and in silico docking with aurora kinases

(2013) Soon Young Shin et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Sulfotransferase genetic variation: from cancer risk to treatment response

(2013) Jaclyn Daniels et al.   DRUG METABOLISM REVIEWS

Structure and Function of the Peanut Panallergen Ara h 8

(2013) Barry K. Hurlburt et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The Strawberry Pathogenesis-related 10 (PR-10) Fra a Proteins Control Flavonoid Biosynthesis by Binding to Metabolic Intermediates

(2013) Ana Casañal et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

67-kDa laminin receptor increases cGMP to induce cancer-selective apoptosis

(2013) Motofumi Kumazoe et al.   JOURNAL OF CLINICAL INVESTIGATION

Mechanism of the inhibition of the STAT3 signaling pathway by EGCG

(2013) YANG WANG et al.   ONCOLOGY REPORTS

Insights into antiamyloidogenic properties of the green tea extract (-)-epigallocatechin-3-gallate toward metal-associated amyloid-  species

(2013) S.-J. Hyung et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Role of Molecular Simulations in the Development of Inhibitors of Amyloid β-Peptide Aggregation for the Treatment of Alzheimer’s Disease

(2012) Justin A. Lemkul et al.   ACS Chemical Neuroscience

Flavonoid-mediated inhibition of SARS coronavirus 3C-like protease expressed in Pichia pastoris

(2012) Thi Thanh Hanh Nguyen et al.   BIOTECHNOLOGY LETTERS

Epigallocatechin-3-gallate and penta-O-galloyl-β-d-glucose inhibit protein phosphatase-1

(2012) Andrea Kiss et al.   FEBS Journal

Structures of Aβ17–42 Trimers in Isolation and with Five Small-Molecule Drugs Using a Hierarchical Computational Procedure

(2012) Yassmine Chebaro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Analysis of Specific Metal Chelating Inhibitor Binding to the Endonuclease Domain of Influenza pH1N1 (2009) Polymerase

(2012) Eva Kowalinski et al.   PLoS Pathogens

Epigallocatechin gallate (EGCG), a major component of green tea, is a dual phosphoinositide-3-kinase/mTOR inhibitor

(2011) Glenn S. Van Aller et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Epigallocatechin-gallate Suppresses Tumorigenesis by Directly Targeting Pin1

(2011) D. V. Urusova et al.   Cancer Prevention Research

A Comparative Reverse Docking Strategy to Identify Potential Antineoplastic Targets of Tea Functional Components and Binding Mode

(2011) Rong Zheng et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Green Tea Polyphenols Control Dysregulated Glutamate Dehydrogenase in Transgenic Mice by Hijacking the ADP Activation Site

(2011) Changhong Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The Crystal Structure of the Green Tea Polyphenol (−)-Epigallocatechin Gallate−Transthyretin Complex Reveals a Novel Binding Site Distinct from the Thyroxine Binding Site,

(2010) Masanori Miyata et al.   BIOCHEMISTRY

Synthesis and ribonuclease A inhibition activity of resorcinol and phloroglucinol derivatives of catechin and epicatechin: Importance of hydroxyl groups

(2010) Sansa Dutta et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Molecular Modeling of Peroxidase and Polyphenol Oxidase: Substrate Specificity and Active Site Comparison

(2010) Prontipa Nokthai et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Crystal Structure and Catalytic Mechanism of Leucoanthocyanidin Reductase from Vitis vinifera

(2010) Chloé Maugé et al.   JOURNAL OF MOLECULAR BIOLOGY

Daily ingestion of green tea catechins from adulthood suppressed brain dysfunction in aged mice

(2009) Keiko Unno et al.   BIOFACTORS

Solution Structure of Human Cardiac Troponin C in Complex with the Green Tea Polyphenol, (−)-Epigallocatechin 3-Gallate

(2009) Ian M. Robertson et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

(-)-Epigallocatechin Gallate Regulates CD3-mediated T Cell Receptor Signaling in Leukemia through the Inhibition of ZAP-70 Kinase

(2008) Jung-Hyun Shim et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

EGCG redirects amyloidogenic polypeptides into unstructured, off-pathway oligomers

(2008) Dagmar E Ehrnhoefer et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

HOMCOS: a server to predict interacting protein pairs and interacting sites by homology modeling of complex structures

(2008) N. Fukuhara et al.   NUCLEIC ACIDS RESEARCH

A Catechin-rich Beverage Improves Obesity and Blood Glucose Control in Patients With Type 2 Diabetes

(2008) Tomonori Nagao et al.   Obesity

Combined effect of epigallocatechin gallate and triclosan on enoyl-ACP reductase of Mycobacterium tuberculosis

(2007) Shailendra Kumar Sharma et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS