Integrating microsecond timescale classical and biased molecular dynamics simulations to screen potential molecules for BRD4-BD1

Computer simulation to identify selective inhibitor for human phosphodiesterase10A

(2021) Vijay Kumar Bhardwaj et al.   JOURNAL OF MOLECULAR LIQUIDS

Comparison of the binding characteristics of SARS-CoV and SARS-CoV-2 RBDs to ACE2 at different temperatures by MD simulations

(2021) Fang-Fang Yan et al.   BRIEFINGS IN BIOINFORMATICS

Benzosuberene-sulfone analogues synthesis from Cedrus deodara oil and their therapeutic evaluation by computational analysis to treat type 2 diabetes

(2021) Richa Bharti et al.   BIOORGANIC CHEMISTRY

Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

(2021) Victor T. Sabe et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Recognition of distinct chemical molecules as inhibitors for KIT receptor mutants D816H/Y/V: A simulation approach

(2021) Jatin Sharma et al.   JOURNAL OF MOLECULAR LIQUIDS

Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace

(2020) Natesh Singh et al.   BRIEFINGS IN BIOINFORMATICS

Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational approach

(2020) Chandra Bhushan Mishra et al.   BRIEFINGS IN BIOINFORMATICS

Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques

(2019) Ashwini Machhindra Londhe et al.   MOLECULES

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

(2018) Laurent Hoffer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics

(2017) Stuart W. Ember et al.   MOLECULAR CANCER THERAPEUTICS

Protein–Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery

(2016) Sabine Milhas et al.   ACS Chemical Biology

A phase Ib trial with MK-8628/OTX015, a small molecule inhibitor of bromodomain (BRD) and extra-terminal (BET) proteins, in patients with selected advanced solid tumors

(2016) C. Massard et al.   EUROPEAN JOURNAL OF CANCER

Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins

(2016) Brigitt Raux et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of the Brd4 ET domain bound to a C-terminal motif from γ-retroviral integrases reveals a conserved mechanism of interaction

(2016) Brandon L. Crowe et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Inhibition of BRD4 attenuates tumor cell self-renewal and suppresses stem cell signaling in MYC driven medulloblastoma

(2015) Sujatha Venataraman et al.   Oncotarget

Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors

(2014) Stuart W. J. Ember et al.   ACS Chemical Biology

Bromodomains and Their Pharmacological Inhibitors

(2014) Daniel Gallenkamp et al.   ChemMedChem

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

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

Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

(2014) Marcus Fischer et al.   Nature Chemistry

Targeting bromodomains: epigenetic readers of lysine acetylation

(2014) Panagis Filippakopoulos et al.   NATURE REVIEWS DRUG DISCOVERY

The structure based design of dual HDAC/BET inhibitors as novel epigenetic probes

(2014) Stephen J. Atkinson et al.   MedChemComm

Selective Inhibition of Tumor Oncogenes by Disruption of Super-Enhancers

(2013) Jakob Lovén et al.   CELL

Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening

(2013) Lewis R. Vidler et al.   JOURNAL OF MEDICINAL CHEMISTRY

Histone Recognition and Large-Scale Structural Analysis of the Human Bromodomain Family

(2012) Panagis Filippakopoulos et al.   CELL

High-throughput molecular dynamics: the powerful new tool for drug discovery

(2012) Matthew J. Harvey et al.   DRUG DISCOVERY TODAY

Bromodomain Protein Brd4 Associated with Acetylated Chromatin Is Important for Maintenance of Higher-order Chromatin Structure

(2012) Ranran Wang et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Progress in the Development and Application of Small Molecule Inhibitors of Bromodomain–Acetyl-lysine Interactions

(2012) David S. Hewings et al.   JOURNAL OF MEDICINAL CHEMISTRY

Place your BETs: the therapeutic potential of bromodomains

(2012) R.K. Prinjha et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

BET Bromodomain Inhibition as a Therapeutic Strategy to Target c-Myc

(2011) Jake E. Delmore et al.   CELL

The future of molecular dynamics simulations in drug discovery

(2011) David W. Borhani et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Aberrant epigenetic regulation of bromodomain Brd4 in human colon cancer

(2011) R. M. Rodriguez et al.   JOURNAL OF MOLECULAR MEDICINE-JMM

Targeting MYC dependence in cancer by inhibiting BET bromodomains

(2011) J. A. Mertz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Lysine Acetylation Targets Protein Complexes and Co-Regulates Major Cellular Functions

(2009) C. Choudhary et al.   SCIENCE

Brd4 Coactivates Transcriptional Activation of NF- B via Specific Binding to Acetylated RelA

(2008) B. Huang et al.   MOLECULAR AND CELLULAR BIOLOGY

Bromodomain 4 activation predicts breast cancer survival

(2008) N. P. S. Crawford et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA