Molecular docking and molecular dynamics simulations reveal the clinical resistance of the gatekeeper mutation V564F of FGFR2 against Infigratinib

Structural and energetic insights into the selective inhibition of PKMYT1 against WEE1

(2023) Xuesen Qi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors

(2023) Chunpu Li et al.   Journal of Medicinal Chemistry

Mechanistic insights into the allosteric inactivation mechanism of ZAP-70 induced by the hot spot W165C mutation

(2023) Ming-Tai Hu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of Pyridinyltriazine Derivatives as Potent panFGFR Inhibitors against Gatekeeper Mutants for Overcoming Drug Resistance

(2022) SeongShick Ryu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mechanistic Insights into the Long-range Allosteric Regulation of KRAS Via Neurofibromatosis Type 1 (NF1) Scaffold Upon SPRED1 Loading

(2022) Minyu Li et al.   JOURNAL OF MOLECULAR BIOLOGY

Insights into the Allosteric Effect of SENP1 Q597A Mutation on the Hydrolytic Reaction of SUMO1 via an Integrated Computational Study

(2022) Mingfei Ji et al.   MOLECULES

Mechanistic insights into the clinical Y96D mutation with acquired resistance to AMG510 in the KRASG12C

(2022) Haiming Zhuang et al.   Frontiers in Oncology

The Role of Conformational Dynamics and Allostery in the Control of Distinct Efficacies of Agonists to the Glucocorticoid Receptor

(2022) Yuxin Shi et al.   Frontiers in Molecular Biosciences

Mechanistic Understanding of the Palmitoylation of Go Protein in the Allosteric Regulation of Adhesion Receptor GPR97

(2022) Hao Zhang et al.   Pharmaceutics

Decoding the Identification Mechanism of an SAM-III Riboswitch on Ligands through Multiple Independent Gaussian-Accelerated Molecular Dynamics Simulations

(2022) Jianzhong Chen et al.   Journal of Chemical Information and Modeling

Mechanistic Insights into the Protection Effect of Argonaute–RNA Complex on the HCV Genome

(2022) Haiming Zhuang et al.   Biomolecules

Conformational Selection Mechanism Provides Structural Insights into the Optimization of APC-Asef Inhibitors

(2021) Xinheng He et al.   MOLECULES

Mutation-Induced Impacts on the Switch Transformations of the GDP- and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated Molecular Dynamics and Free Energy Analysis

(2021) Jianzhong Chen et al.   Journal of Chemical Information and Modeling

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

(2021) Yuran Qiu et al.   Pharmaceutics

Infigratinib: First Approval

(2021) Connie Kang   DRUGS

Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design

(2021) Shaoyong Lu et al.   Nature Communications

From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor

(2021) Lewis D. Turner et al.   JOURNAL OF MEDICINAL CHEMISTRY

How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations

(2021) Shu Cao et al.   JOURNAL OF MOLECULAR MODELING

Properties of FDA-approved small molecule protein kinase inhibitors: A 2022 update

(2021) Robert Roskoski Jr.   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

Clinicogenomic Analysis of FGFR2-Rearranged Cholangiocarcinoma Identifies Correlates of Response and Mechanisms of Resistance to Pemigatinib

(2020) Ian M. Silverman et al.   Cancer Discovery

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

(2019) Ercheng Wang et al.   CHEMICAL REVIEWS

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

(2019) Shaoyong Lu et al.   ACS Catalysis

Evaluation of BGJ398, a Fibroblast Growth Factor Receptor 1-3 Kinase Inhibitor, in Patients With Advanced Solid Tumors Harboring Genetic Alterations in Fibroblast Growth Factor Receptors: Results of a Global Phase I, Dose-Escalation and Dose-Expansion Study

(2017) Lucia Nogova et al.   JOURNAL OF CLINICAL ONCOLOGY

Two FGF Receptor Kinase Molecules Act in Concert to Recruit and Transphosphorylate Phospholipase Cγ

(2016) Zhifeng Huang et al.   MOLECULAR CELL

Therapeutics Targeting FGF Signaling Network in Human Diseases

(2016) Masaru Katoh   TRENDS IN PHARMACOLOGICAL SCIENCES

Polyclonal SecondaryFGFR2Mutations Drive Acquired Resistance to FGFR Inhibition in Patients with FGFR2 Fusion–Positive Cholangiocarcinoma

(2016) Lipika Goyal et al.   Cancer Discovery

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

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Novel Mode of Protein Kinase Inhibition Exploiting Hydrophobic Motifs of Autoinhibited Kinases

(2011) Sudharshan Eathiraj et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Discovery of 3-(2,6-Dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), A Potent and Selective Inhibitor of the Fibroblast Growth Factor Receptor Family of Receptor Tyrosine Kinase

(2011) Vito Guagnano et al.   JOURNAL OF MEDICINAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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