Molecular docking and simulation analysis for elucidation of toxic effects of dicyclohexyl phthalate (DCHP) in glucocorticoid receptor-mediated adipogenesis

Structural insights into Entamoeba histolytica arginase and structure‐based identification of novel non‐amino acid based inhibitors as potential antiamoebic molecules

(2019) Anjali Malik et al.   FEBS Journal

Repurposing an Ancient Protein Core Structure: Structural Studies on FmtA, a Novel Esterase of Staphylococcus aureus

(2019) Vikram Dalal et al.   JOURNAL OF MOLECULAR BIOLOGY

Characterization of phthalate reductase from Ralstonia eutropha CH34 and in silico study of phthalate dioxygenase and phthalate reductase interaction

(2019) Neha Singh et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Structure based mimicking of Phthalic acid esters (PAEs) and inhibition of hACMSD, an important enzyme of the tryptophan kynurenine metabolism pathway

(2018) Neha Singh et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Identification of novel phosphatidic acid binding domain on sphingosine kinase 1 of Arabidopsis thaliana

(2018) Shatakshi Pandit et al.   PLANT PHYSIOLOGY AND BIOCHEMISTRY

A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase

(2018) Kamil Kuca et al.   BMC Pharmacology & Toxicology

Performance of HADDOCK and a simple contact-based protein–ligand binding affinity predictor in the D3R Grand Challenge 2

(2017) Zeynep Kurkcuoglu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Biodegradation of phthalic acid esters (PAEs) and in silico structural characterization of mono-2-ethylhexyl phthalate (MEHP) hydrolase on the basis of close structural homolog

(2017) Neha Singh et al.   JOURNAL OF HAZARDOUS MATERIALS

Accessing the molecular interactions of phthalates and their primary metabolites with the human pregnane X receptor usingin silicoprofiling

(2016) M. K. Sarath Josh et al.   JOURNAL OF APPLIED TOXICOLOGY

Stereoselectivity and the potential endocrine disrupting activity of di-(2-ethylhexyl)phthalate (DEHP) against human progesterone receptor: a computational perspective

(2016) Ishfaq Ahmad Sheikh   JOURNAL OF APPLIED TOXICOLOGY

Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin

(2016) Willian E. Amaral de Lima et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes

(2016) G.C.P. van Zundert et al.   JOURNAL OF MOLECULAR BIOLOGY

Flexibility in the Molecular Design of Acetylcholinesterase Reactivators: Probing Representative Conformations by Chemometric Techniques and Docking/QM Calculations

(2016) Willian E.A. de Lima et al.   Letters in Drug Design & Discovery

Complete degradation of the endocrine disruptor di-(2-ethylhexyl) phthalate by a novel Agromyces sp. MT-O strain and its application to bioremediation of contaminated soil

(2016) Hai-Ming Zhao et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Phthalate esters in the environment: A critical review of their occurrence, biodegradation, and removal during wastewater treatment processes

(2016) Da-Wen Gao et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Di(2-ethylhexyl) phthalate biodegradation and denitrification by a Pseudoxanthomonas sp. strain

(2015) Xuezheng Meng et al.   BIORESOURCE TECHNOLOGY

Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints

(2015) Karl Edman et al.   STRUCTURE

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

(2014) Katarzyna B. Koziara et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Severe obesity, heart disease, and death among white, african american, and hispanic postmenopausal women

(2014) Kathleen M. McTigue et al.   Obesity

Theoretical calculations, cytotoxic evaluation, and molecular docking studies of 4-(1-adamantyl)-5-[2-(3-hydroxynapthyl)]-2H-1,2,4-triazole-3(4H)-thione as a novel chemotherapeutic agent

(2014) Zuhal Karagoz Genc et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor α, β, γ subtypes: anin silicoapproach

(2013) M. K. Sarath Josh et al.   JOURNAL OF APPLIED TOXICOLOGY

Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods

(2013) Arlan da Silva Gonçalves et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Disrupting Hypothalamic Glucocorticoid Receptors Causes HPA Axis Hyperactivity and Excess Adiposity

(2013) Gloria Laryea et al.   MOLECULAR ENDOCRINOLOGY

Urinary Phthalate Metabolites Are Associated with Body Mass Index and Waist Circumference in Chinese School Children

(2013) Hexing Wang et al.   PLoS One

Urinary Phthalate Metabolite Concentrations and Diabetes among Women in the National Health and Nutrition Examination Survey (NHANES) 2001–2008

(2012) Tamarra James-Todd et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Construction and Assessment of Reaction Models of Class I EPSP Synthase: Molecular Docking and Density Functional Theoretical Calculations

(2012) Teodorico C. Ramalho et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

The global obesity pandemic: shaped by global drivers and local environments

(2011) Boyd A Swinburn et al.   LANCET

Review of ‘emerging’ organic contaminants in biosolids and assessment of international research priorities for the agricultural use of biosolids

(2010) Bradley O. Clarke et al.   ENVIRONMENT INTERNATIONAL

Assessing exposure to phthalates - The human biomonitoring approach

(2010) Matthias Wittassek et al.   MOLECULAR NUTRITION & FOOD RESEARCH

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Minireview: The Case for Obesogens

(2009) Felix Grün et al.   MOLECULAR ENDOCRINOLOGY

Di(2-ethylhexyl) phthalate Is a Highly Potent Agonist for the Human Constitutive Androstane Receptor Splice Variant CAR2

(2009) J. G. DeKeyser et al.   MOLECULAR PHARMACOLOGY

Environmental Endocrine Disruptors Promote Adipogenesis in the 3T3-L1 Cell Line through Glucocorticoid Receptor Activation

(2009) Robert M. Sargis et al.   Obesity

Glucocorticoid regulation of the circadian clock modulates glucose homeostasis

(2009) A. Y.-L. So et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Phthalates biodegradation in the environment

(2008) Da-Wei Liang et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Association of urinary phthalate metabolite concentrations with body mass index and waist circumference: a cross-sectional study of NHANES data, 1999–2002

(2008) Elizabeth E Hatch et al.   Environmental Health

Concentrations of Phthalate Metabolites in Milk, Urine, Saliva, and Serum of Lactating North Carolina Women

(2008) Erin P. Hines et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Update on Obesity

(2008) Daniel H. Bessesen   JOURNAL OF CLINICAL ENDOCRINOLOGY & METABOLISM

Diisobutyl phthalate impairs the androgen-dependent reproductive development of the male rat

(2008) Anne-Marie Saillenfait et al.   REPRODUCTIVE TOXICOLOGY