In silico studies on potential MCF-7 inhibitors: a combination of pharmacophore and 3D-QSAR modeling, virtual screening, molecular docking, and pharmacokinetic analysis

In silico study on β-aminoketone derivatives as thyroid hormone receptor inhibitors: a combined 3D-QSAR and molecular docking study

(2016) Fang-Fang Wang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

QSAR analysis of nicotinamidic compounds and design of potential Bruton’s tyrosine kinase (Btk) inhibitors

(2016) Letícia Santos-Garcia et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Docking and molecular dynamics studies of peripheral site ligand–oximes as reactivators of sarin-inhibited human acetylcholinesterase

(2016) Joyce S. F. D. de Almeida et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Synthesis and biological evaluation of diarylthiazole derivatives as antimitotic and antivascular agents with potent antitumor activity

(2015) Fang Wang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Silibinin and STAT3: A natural way of targeting transcription factors for cancer therapy

(2015) Joaquim Bosch-Barrera et al.   CANCER TREATMENT REVIEWS

Docking Modes of BB-3497 into the PDF Active Site – A Comparison of the Pure MM and QM/MM Based Docking Strategies

(2015) Tripti Kumari et al.   Current Computer-Aided Drug Design

Investigation of podophyllotoxin esters as potential anticancer agents: Synthesis, biological studies and tubulin inhibition properties

(2015) Mohd Adil Shareef et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies ofF. tularensisenoyl-ACP reductase (FabI)

(2015) Pin-Chih Su et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis of phenstatin/isocombretastatin–chalcone conjugates as potent tubulin polymerization inhibitors and mitochondrial apoptotic inducers

(2015) Ahmed Kamal et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Synthesis and biological evaluation of podophyllotoxin congeners as tubulin polymerization inhibitors

(2014) Ahmed Kamal et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Investigation of Gallic Acid Induced Anticancer Effect in Human Breast Carcinoma MCF-7 Cells

(2014) Ke Wang et al.   JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY

The Polyphenols (−)-Epigallocatechin-3-Gallate and Luteolin Synergistically Inhibit TGF-β-Induced Myofibroblast Phenotypes through RhoA and ERK Inhibition

(2014) Alana L. Gray et al.   PLoS One

A grape seed extract increases active glucagon-like peptide-1 levels after an oral glucose load in rats

(2014) Noemi González-Abuín et al.   Food & Function

An insight into pyruvate dehydrogenase kinase (PDHK) inhibition through pharmacophore modeling and QSAR studies

(2014) Rita Kakkar et al.   Journal of Computational Science

Effects of Physiological Levels of the Green Tea Extract Epigallocatechin-3-Gallate on Breast Cancer Cells

(2014) Li Zeng et al.   Frontiers in Endocrinology

Design, modification and 3D QSAR studies of novel naphthalin-containing pyrazoline derivatives with/without thiourea skeleton as anticancer agents

(2013) Wen Yang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Use of the Proton Pump Inhibitor Pantoprazole to Modify the Distribution and Activity of Doxorubicin: A Potential Strategy to Improve the Therapy of Solid Tumors

(2013) K. J. Patel et al.   CLINICAL CANCER RESEARCH

Green tea polyphenol epigallocatechin-3-gallate (EGCG) as adjuvant in cancer therapy

(2013) Elena Lecumberri et al.   CLINICAL NUTRITION

Cytotoxic activity assessment, QSAR and docking study of novel bis-carboxamide derivatives of 4-pyrones synthesized by Ugi four-component reaction

(2013) Aziz Shahrisa et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis

(2013) Tian Zhu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and anticancer activity of 2-benzylidene indanones through inhibiting tubulin polymerization

(2012) A.P. Prakasham et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Bioactivity-guided isolation of antiproliferative compounds from Centaurea jacea L.

(2012) Peter Forgo et al.   FITOTERAPIA

In vitro and in vivo activity of gallic acid and Toona sinensis leaf extracts against HL-60 human premyelocytic leukemia

(2012) Pei-Jane Huang et al.   FOOD AND CHEMICAL TOXICOLOGY

Toona sinensis and its major bioactive compound gallic acid inhibit LPS-induced inflammation in nuclear factor-κB transgenic mice as evaluated by in vivo bioluminescence imaging

(2012) Chien-Yun Hsiang et al.   FOOD CHEMISTRY

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Pharmacophore modeling and 3D QSAR analysis of isothiazolidinedione derivatives as PTP1B inhibitors

(2012) Girdhar Singh Deora et al.   MEDICINAL CHEMISTRY RESEARCH

Cytotoxic Podophyllotoxin Type-Lignans from the Steam Bark of Bursera fagaroides var. fagaroides

(2012) Andrés M. Rojas-Sepúlveda et al.   MOLECULES

Antioxidant, Cytotoxic Activities, and Structure-Activity Relationship of Gallic Acid-based Indole Derivatives

(2011) Hamid Khaledi et al.   ARCHIV DER PHARMAZIE

Softening the Rule of Five—where to draw the line?

(2011) Joachim Petit et al.   BIOORGANIC & MEDICINAL CHEMISTRY

4β-[(4-Alkyl)-1,2,3-triazol-1-yl] podophyllotoxins as anticancer compounds: Design, synthesis and biological evaluation

(2011) Doma Mahendhar Reddy et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and Significant Cytostatic Activity of 7-Hetaryl-7-deazaadenosines

(2011) Aurelie Bourderioux et al.   JOURNAL OF MEDICINAL CHEMISTRY

Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors

(2011) Ravi Shekar Ananthula et al.   JOURNAL OF MOLECULAR MODELING

Gallic acid-induced lung cancer cell death is accompanied by ROS increase and glutathione depletion

(2011) Bo Ra You et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Gallic acid inhibits the growth of HeLa cervical cancer cells via apoptosis and/or necrosis

(2010) Bo Ra You et al.   FOOD AND CHEMICAL TOXICOLOGY

Effects of 7-O Substitutions on Estrogenic and Anti-Estrogenic Activities of Daidzein Analogues in MCF-7 Breast Cancer Cells

(2010) Quan Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

N-((1-Benzyl-1H-1,2,3-triazol-4-yl)methyl)arylamide as a New Scaffold that Provides Rapid Access to Antimicrotubule Agents: Synthesis and Evaluation of Antiproliferative Activity Against Select Cancer Cell Lines

(2010) Jonathan A. Stefely et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking-enabled pharmacophore model for histone deacetylase 8 inhibitors and its application in anti-cancer drug discovery

(2010) Thangapandian Sundarapandian et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Pharmacophore modeling and 3D-QSAR analysis of phosphoinositide 3-kinase p110α inhibitors

(2010) Yiping Li et al.   JOURNAL OF MOLECULAR MODELING

The atypical anxiolytic drug, tofisopam, selectively blocks phosphodiesterase isoenzymes and is active in the mouse model of negative symptoms of psychosis

(2010) Chris Rundfeldt et al.   JOURNAL OF NEURAL TRANSMISSION

Anti-Neoplastic Effects of Gallic Acid, a Major Component of Toona sinensis Leaf Extract, on Oral Squamous Carcinoma Cells

(2010) Yi-Chen Chia et al.   MOLECULES

Synthesis and biological evaluation of 3,4,6-triaryl-2-pyranones as a potential new class of anti-breast cancer agents

(2009) Ravi Shankar et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Gallic acid, a major component of Toona sinensis leaf extracts, contains a ROS-mediated anti-cancer activity in human prostate cancer cells

(2009) Huei-Mei Chen et al.   CANCER LETTERS

Chemopreventive efficacy of gallic acid, an antioxidant and anticarcinogenic polyphenol, against 1,2-dimethyl hydrazine induced rat colon carcinogenesis

(2009) Jebakkan Senapathy Giftson et al.   INVESTIGATIONAL NEW DRUGS

Pharmacophore generation and atom-based 3D-QSAR of novel 2-(4-methylsulfonylphenyl)pyrimidines as COX-2 inhibitors

(2009) Ujashkumar A. Shah et al.   MOLECULAR DIVERSITY

Synthesis, biological evaluation, structural–activity relationship, and docking study for a series of benzoxepin-derived estrogen receptor modulators

(2008) Irene Barrett et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ester derivatives of gallic acid with potential toxicity toward L1210 leukemia cells

(2008) Claudriana Locatelli et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Gallic acid-based indanone derivatives as anticancer agents

(2008) Hari Om Saxena et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A diaryl sulfide, sulfoxide, and sulfone bearing structural similarities to combretastatin A-4

(2008) Euzébio G. Barbosa et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The biological activity of G-quadruplex DNA binding papaverine-derived ligand in breast cancer cells

(2008) Blazej Rubis et al.   INVESTIGATIONAL NEW DRUGS

Essential Factors for Successful Virtual Screening

(2008) Markus Seifert et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

3-D QSAR and Molecular Docking Studies on Aryl Benzofuran-2-yl Ketoxime Derivatives asCandida albicansN-myristoyl transferase Inhibitors

(2008) Vikas N. Telvekar et al.   Quantitative structure-activity relationships & combinatorial science

Nordihydroguaiaretic acid (NDGA), an inhibitor of the HER2 and IGF-1 receptor tyrosine kinases, blocks the growth of HER2-overexpressing human breast cancer cells

(2007) Marianna Zavodovskaya et al.   JOURNAL OF CELLULAR BIOCHEMISTRY