Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder

What Contributes to Serotonin–Norepinephrine Reuptake Inhibitors’ Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation

(2018) Weiwei Xue et al.   ACS Chemical Neuroscience

Clinical Success of Drug Targets Prospectively Predicted by In Silico Study

(2018) Feng Zhu et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Computational Multitarget Drug Design

(2017) Weilin Zhang et al.   Journal of Chemical Information and Modeling

Triple Reuptake Inhibitors as Potential Therapeutics for Depression and Other Disorders: Design Paradigm and Developmental Challenges

(2017) Murugaiah A. M. Subbaiah   JOURNAL OF MEDICINAL CHEMISTRY

Identifying fast-onset antidepressants using rodent models

(2017) M J Ramaker et al.   MOLECULAR PSYCHIATRY

Comparison of computational model and X-ray crystal structure of human serotonin transporter: potential application for the pharmacology of human monoamine transporters

(2017) Fengyuan Yang et al.   MOLECULAR SIMULATION

NOREVA: normalization and evaluation of MS-based metabolomics data

(2017) Bo Li et al.   NUCLEIC ACIDS RESEARCH

Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder

(2017) Guoxun Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In silico methods to address polypharmacology: current status, applications and future perspectives

(2016) Antonio Lavecchia et al.   DRUG DISCOVERY TODAY

Antidepressants at work

(2016) Marc G. Caron et al.   NATURE

X-ray structures and mechanism of the human serotonin transporter

(2016) Jonathan A. Coleman et al.   NATURE

Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study

(2016) Weiwei Xue et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

(2016) Fu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

SVM-Prot 2016: A Web-Server for Machine Learning Prediction of Protein Functional Families from Sequence Irrespective of Similarity

(2016) Ying Hong Li et al.   PLoS One

Accurate calculation of the absolute free energy of binding for drug molecules

(2016) Matteo Aldeghi et al.   Chemical Science

The Human Kinome Targeted by FDA Approved Multi-Target Drugs and Combination Products: A Comparative Study from the Drug-Target Interaction Network Perspective

(2016) Ying Hong Li et al.   PLoS One

Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics Study

(2016) Guoxun Zheng et al.   Scientific Reports

Performance Evaluation and Online Realization of Data-driven Normalization Methods Used in LC/MS based Untargeted Metabolomics Analysis

(2016) Bo Li et al.   Scientific Reports

Identification of dual active agents targeting 5-HT1A and SERT by combinatorial virtual screening methods

(2015) Panpan Wang et al.   BIO-MEDICAL MATERIALS AND ENGINEERING

The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition

(2015) Giulia Palermo et al.   ChemMedChem

Amitifadine, a triple monoamine re-uptake inhibitor, reduces nicotine self-administration in female rats

(2015) Edward D. Levin et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Triple reuptake inhibitors as potential next-generation antidepressants: a new hope?

(2015) Horrick Sharma et al.   Future Medicinal Chemistry

Neurotransmitter and psychostimulant recognition by the dopamine transporter

(2015) Kevin H. Wang et al.   NATURE

Effects of the triple monoamine uptake inhibitor amitifadine on pain-related depression of behavior and mesolimbic dopamine release in rats

(2015) Laurence L. Miller et al.   PAIN

Co-targeting cancer drug escape pathways confers clinical advantage for multi-target anticancer drugs

(2015) Lin Tao et al.   PHARMACOLOGICAL RESEARCH

Monoamine transporters: insights from molecular dynamics simulations

(2015) Julie Grouleff et al.   Frontiers in Pharmacology

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

CHARMM-GUIMembrane Buildertoward realistic biological membrane simulations

(2014) Emilia L. Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polypharmacology: Challenges and Opportunities in Drug Discovery

(2014) Andrew Anighoro et al.   JOURNAL OF MEDICINAL CHEMISTRY

Antidepressant drug development: Focus on triple monoamine reuptake inhibition

(2014) Roger M Lane   JOURNAL OF PSYCHOPHARMACOLOGY

Programming tools: Adventures with R

(2014) Sylvia Tippmann   NATURE

Nature's contribution to today's pharmacopeia

(2014) Lin Tao et al.   NATURE BIOTECHNOLOGY

CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering

(2014) Cheng Zhang et al.   NUCLEIC ACIDS RESEARCH

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set

(2014) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design and Synthesis of 4-Heteroaryl 1,2,3,4-Tetrahydroisoquinolines as Triple Reuptake Inhibitors

(2014) Shuang Liu et al.   ACS Medicinal Chemistry Letters

Future Directions for Serotonin and Antidepressants

(2013) Francesc Artigas   ACS Chemical Neuroscience

Triple reuptake inhibitors: a patent review (2006 – 2012)

(2013) Liming Shao et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

(2013) Lei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

X-ray structure of dopamine transporter elucidates antidepressant mechanism

(2013) Aravind Penmatsa et al.   NATURE

Interaction of Antidepressants with the Serotonin and Norepinephrine Transporters

(2012) Lena Sørensen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Drug Discovery Prospect from Untapped Species: Indications from Approved Natural Product Drugs

(2012) Feng Zhu et al.   PLoS One

Triple reuptake inhibitors for treating subtypes of major depressive disorder: the monoamine hypothesis revisited

(2011) Jolanda Prins et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

OPM database and PPM web server: resources for positioning of proteins in membranes

(2011) Mikhail A. Lomize et al.   NUCLEIC ACIDS RESEARCH

Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery

(2011) F. Zhu et al.   NUCLEIC ACIDS RESEARCH

Clustered patterns of species origins of nature-derived drugs and clues for future bioprospecting

(2011) F. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

The Two Enantiomers of Citalopram Bind to the Human Serotonin Transporter in Reversed Orientations

(2010) Heidi Koldsø et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in the Exploration of Anticancer Targets and Strategies in Enhancing the Efficacy of Drug Targeting

(2010) F. Zhu et al.   Current Molecular Pharmacology

Location of the Antidepressant Binding Site in the Serotonin Transporter

(2009) Jacob Andersen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Mutational Mapping and Modeling of the Binding Site for (S)-Citalopram in the Human Serotonin Transporter

(2009) Jacob Andersen et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Initial Treatment Approaches for Patients With Major Depressive Disorder

(2009) George I. Papakostas   JOURNAL OF CLINICAL PSYCHIATRY

What Are Next Generation Innovative Therapeutic Targets? Clues from Genetic, Structural, Physicochemical, and Systems Profiles of Successful Targets

(2009) F. Zhu et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Update of TTD: Therapeutic Target Database

(2009) Feng Zhu et al.   NUCLEIC ACIDS RESEARCH

Homology-Free Prediction of Functional Class of Proteins and Peptides by Support Vector Machines

(2008) Y. Chen et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria

(2008) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting drug resistance of the HIV-1 protease using molecular interaction energy components

(2008) Tingjun Hou et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Comprehensive Analysis of Remission (COMPARE) with Venlafaxine versus SSRIs

(2007) Charles B. Nemeroff et al.   BIOLOGICAL PSYCHIATRY