Targeting a cryptic allosteric site of SIRT6 with small-molecule inhibitors that inhibit the migration of pancreatic cancer cells

Untangling Dual-Targeting Therapeutic Mechanism of Epidermal Growth Factor Receptor (EGFR) Based on Reversed Allosteric Communication

(2021) Yuran Qiu et al.   Pharmaceutics

AlloSigMA 2: paving the way to designing allosteric effectors and to exploring allosteric effects of mutations

(2020) Zhen Wah Tan et al.   NUCLEIC ACIDS RESEARCH

Mapping allosteric communications within individual proteins

(2020) Jian Wang et al.   Nature Communications

The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV-2 Spike Protein

(2020) Stefano A. Serapian et al.   Journal of Physical Chemistry Letters

IDDB: a comprehensive resource featuring genes, variants and characteristics associated with infertility

(2020) Jing Wu et al.   NUCLEIC ACIDS RESEARCH

Sirtuin 6: A potential therapeutic target for cardiovascular diseases

(2020) Xie Saiyang et al.   PHARMACOLOGICAL RESEARCH

Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators

(2020) Shaoyong Lu et al.   Acta Pharmaceutica Sinica B

Emerging roles of SIRT6 in human diseases and its modulators

(2020) Gang Liu et al.   MEDICINAL RESEARCH REVIEWS

Allosteric Modulator Discovery: From Serendipity to Structure-Based Design

(2019) Shaoyong Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Allosteric Methods and Their Applications: Facilitating the Discovery of Allosteric Drugs and the Investigation of Allosteric Mechanisms

(2019) Shaoyong Lu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

(2019) Angelo Spinello et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Deactivation Pathway of Ras GTPase Underlies Conformational Substates as Targets for Drug Design

(2019) Shaoyong Lu et al.   ACS Catalysis

Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations

(2019) Marco Montefiori et al.   Journal of Chemical Information and Modeling

SIRT6, a Mammalian deacylase with multitasking abilities

(2019) Andrew R Chang et al.   PHYSIOLOGICAL REVIEWS

Sitagliptin inhibits vascular inflammation via the SIRT6-dependent signaling pathway

(2019) Yanhao He et al.   INTERNATIONAL IMMUNOPHARMACOLOGY

Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives

(2019) Weijie You et al.   Scientific Reports

The Roles of Sirtuin Family Proteins in Cancer Progression

(2019) Erhu Zhao et al.   Cancers

Markov State Models: From an Art to a Science

(2018) Brooke E. Husic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Selective Enzyme Inhibition through Uncompetitive Regulation of an Allosteric Agonist

(2018) Stephen Boulton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular mechanism of 15-lipoxygenase allosteric activation and inhibition

(2018) Hu Meng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational landscape of the epidermal growth factor receptor kinase reveals a mutant specific allosteric pocket

(2018) Srinivasaraghavan Kannan et al.   Chemical Science

Natural polyphenols as sirtuin 6 modulators

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

Identification of a cellularly active SIRT6 allosteric activator

(2018) Zhimin Huang et al.   Nature Chemical Biology

Peptidomimetic inhibitors of APC–Asef interaction block colorectal cancer migration

(2017) Haiming Jiang et al.   Nature Chemical Biology

SIRT6: Novel Mechanisms and Links to Aging and Disease

(2017) Luisa Tasselli et al.   TRENDS IN ENDOCRINOLOGY AND METABOLISM

SIRT6 deacetylates H3K18ac at pericentric chromatin to prevent mitotic errors and cellular senescence

(2016) Luisa Tasselli et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Cyclic peptide-based potent human SIRT6 inhibitors

(2016) Jiajia Liu et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

SIRT6 deacetylates H3K18ac at pericentric chromatin to prevent mitotic errors and cellular senescence

(2016) Luisa Tasselli et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Sirtuin functions and modulation: from chemistry to the clinic

(2016) Vincenzo Carafa et al.   Clinical Epigenetics

Markov State Models Provide Insights into Dynamic Modulation of Protein Function

(2015) Diwakar Shukla et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quinazolinedione SIRT6 inhibitors sensitize cancer cells to chemotherapeutics

(2015) Giovanna Sociali et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models

(2015) Martin K. Scherer et al.   Journal of Chemical Theory and Computation

Discovery of Novel 15-Lipoxygenase Activators To Shift the Human Arachidonic Acid Metabolic Network toward Inflammation Resolution

(2015) Hu Meng et al.   JOURNAL OF MEDICINAL CHEMISTRY

AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility

(2015) Pradeep Anand Ravindranath et al.   PLoS Computational Biology

The Histone Deacetylase SIRT6: At the Crossroads Between Epigenetics, Metabolism and Disease

(2015) Jean-Pierre Etchegaray et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Computational approaches to mapping allosteric pathways

(2014) Victoria A Feher et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Studying SIRT6 regulation using H3K56 based substrate and small molecules

(2014) Piia Kokkonen et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Weighted Implementation of Suboptimal Paths (WISP): An Optimized Algorithm and Tool for Dynamical Network Analysis

(2014) Adam T. Van Wart et al.   Journal of Chemical Theory and Computation

Discovery of Novel and Selective SIRT6 Inhibitors

(2014) Marco Daniele Parenti et al.   JOURNAL OF MEDICINAL CHEMISTRY

Thiomyristoyl peptides as cell-permeable Sirt6 inhibitors

(2014) Bin He et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

The 2.5 Å Crystal Structure of the SIRT1 Catalytic Domain Bound to Nicotinamide Adenine Dinucleotide (NAD+) and an Indole (EX527 Analogue) Reveals a Novel Mechanism of Histone Deacetylase Inhibition

(2013) Xun Zhao et al.   JOURNAL OF MEDICINAL CHEMISTRY

SIRT6 regulates TNF-α secretion through hydrolysis of long-chain fatty acyl lysine

(2013) Hong Jiang et al.   NATURE

SIRT6 exhibits nucleosome-dependent deacetylase activity

(2013) R. Gil et al.   NUCLEIC ACIDS RESEARCH

Activation and dynamic network of the M2 muscarinic receptor

(2013) Y. Miao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The NAD+-dependent Histone Deacetylase SIRT6 Promotes Cytokine Production and Migration in Pancreatic Cancer Cells by Regulating Ca2+Responses

(2012) Inga Bauer et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Epigenetic protein families: a new frontier for drug discovery

(2012) Cheryl H. Arrowsmith et al.   NATURE REVIEWS DRUG DISCOVERY

Sirtuins as regulators of metabolism and healthspan

(2012) Riekelt H. Houtkooper et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Peptides and Pseudopeptides as SIRT6 Deacetylation Inhibitors

(2012) Piia Kokkonen et al.   ACS Medicinal Chemistry Letters

Structure and Biochemical Functions of SIRT6

(2011) Patricia W. Pan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

(2011) Denis Bucher et al.   Journal of Chemical Theory and Computation

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

fpocket: online tools for protein ensemble pocket detection and tracking

(2010) P. Schmidtke et al.   NUCLEIC ACIDS RESEARCH

Fpocket: An open source platform for ligand pocket detection

(2009) Vincent Le Guilloux et al.   BMC BIOINFORMATICS

SIRT6 is a histone H3 lysine 9 deacetylase that modulates telomeric chromatin

(2008) Eriko Michishita et al.   NATURE