Deciphering the Mechanism of Gilteritinib Overcoming Lorlatinib Resistance to the Double Mutant I1171N/F1174I in Anaplastic Lymphoma Kinase

Properties of FDA-approved small molecule protein kinase inhibitors: a 2021 update

(2021) Robert Roskoski   PHARMACOLOGICAL RESEARCH

Identification of an allosteric hotspot for additive activation of PPARγ in antidiabetic effects

(2021) Li Feng et al.   Science Bulletin

FDA Approval Summary: Gilteritinib for relapsed or refractory acute myeloid leukemia with a FLT3 mutation

(2021) E. Dianne Pulte et al.   CLINICAL CANCER RESEARCH

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

(2021) Xinheng He et al.   MOLECULES

Gilteritinib overcomes lorlatinib resistance in ALK-rearranged cancer

(2021) Hayato Mizuta et al.   Nature Communications

Kinase drug discovery 20 years after imatinib: progress and future directions

(2021) Philip Cohen et al.   NATURE REVIEWS DRUG DISCOVERY

Identification of Novel Alectinib-Resistant ALK Mutation G1202K with Sensitization to Lorlatinib: A Case Report and in silico Structural Modelling

(2021) Ping Yang et al.   OncoTargets and Therapy

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

(2021) Yuran Qiu et al.   Pharmaceutics

Markov State Models and Molecular Dynamics Simulations Provide Understanding of the Nucleotide-Dependent Dimerization-Based Activation of LRRK2 ROC Domain

(2021) Xinyi Li et al.   MOLECULES

Trends in kinase drug discovery: targets, indications and inhibitor design

(2021) Misty M. Attwood et al.   NATURE REVIEWS DRUG DISCOVERY

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

(2021) Shaoyong Lu et al.   Nature Communications

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

(2021) Qiufen Zhang et al.   Acta Pharmaceutica Sinica B

N439K Variant in Spike Protein Alter the Infection Efficiency and Antigenicity of SARS-CoV-2 Based on Molecular Dynamics Simulation

(2021) Wenyang Zhou et al.   Frontiers in Cell and Developmental Biology

Along the allostery stream: Recent advances in computational methods for allosteric drug discovery

(2021) Duan Ni et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Exploration of 5-cyano-6-phenylpyrimidin derivatives containing an 1,2,3-triazole moiety as potent FAD-based LSD1 inhibitors

(2020) Liying Ma et al.   Acta Pharmaceutica Sinica B

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

Pharmacotherapeutic advances with anaplastic lymphoma kinase inhibitors for the treatment of non-small cell lung cancer

(2020) Alice Indini et al.   EXPERT OPINION ON PHARMACOTHERAPY

Decoding allosteric communication pathways in protein lysine acetyltransferase

(2020) Ashfaq Ur Rehman et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Phenylpyrazalopyrimidines as Tyrosine Kinase Inhibitors: Synthesis, Antiproliferative Activity, and Molecular Simulations

(2020) Bhupender S. Chhikara et al.   MOLECULES

Combining Allosteric and Orthosteric Drugs to Overcome Drug Resistance

(2020) Duan Ni et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19

(2020) Yulong Shi et al.   Acta Pharmaceutica Sinica B

Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension

(2020) Yuncong Yang et al.   Acta Pharmaceutica Sinica B

Structural Insights into the mechanism of RNA recognition by the N-terminal RNA-binding domain of the SARS-CoV-2 nucleocapsid phosphoprotein

(2020) Abbas Khan et al.   Computational and Structural Biotechnology Journal

Structure and Dynamics in the ATG8 Family From Experimental to Computational Techniques

(2020) Valentina Sora et al.   Frontiers in Cell and Developmental Biology

Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics

(2020) Jianzhong Chen et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

Reversal of Cancer Multidrug Resistance (MDR) Mediated by ATP-Binding Cassette Transporter G2 (ABCG2) by AZ-628, a RAF Kinase Inhibitor

(2020) Jing-Quan Wang et al.   Frontiers in Cell and Developmental Biology

Discovery of 4-arylthiophene-3-carboxylic acid as inhibitor of ANO1 and its effect as analgesic agent

(2020) Yuxi Wang et al.   Acta Pharmaceutica Sinica B

Insight on mutation-induced resistance to anaplastic lymphoma kinase inhibitor ceritinib from molecular dynamics simulations

(2019) Mu-Yang He et al.   BIOPOLYMERS

Lorlatinib for the treatment of anaplastic lymphoma kinase-positive non-small cell lung cancer

(2019) Junyi yang et al.   Expert Review of Clinical Pharmacology

Prediction of ALK mutations mediating ALK-TKIs resistance and drug re-purposing to overcome the resistance

(2019) Koutaroh Okada et al.   EBioMedicine

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

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

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

(2019) Xiaotian Kong et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploring the hydrophobic channel of NNIBP leads to the discovery of novel piperidine-substituted thiophene[3,2-d]pyrimidine derivatives as potent HIV-1 NNRTIs

(2019) Dongwei Kang et al.   Acta Pharmaceutica Sinica B

In vitro and in silico insights into tyrosinase inhibitors with (E)-benzylidene-1-indanone derivatives

(2019) Hee Jin Jung et al.   Computational and Structural Biotechnology Journal

Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

(2019) Jorddy Neves Cruz et al.   Journal of Chemical Information and Modeling

Molecular Modeling of ALK L1198F and/or G1202R Mutations to Determine Differential Crizotinib Sensitivity

(2019) Yu-Chung Chuang et al.   Scientific Reports

Insight into the mechanism of allosteric activation of PI3Kα by oncoprotein K-Ras4B

(2019) Xinyi Li et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

A molecular dynamics investigation into the mechanisms of alectinib resistance of three ALK mutants

(2018) Muyang He et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Small Molecule Allosteric Modulators of G-Protein-Coupled Receptors: Drug–Target Interactions

(2018) Shaoyong Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Mechanism Behind the Resistance of the G1202R-Mutated Anaplastic Lymphoma Kinase to the Approved Drug Ceritinib

(2018) Chaohong Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The function and therapeutic targeting of anaplastic lymphoma kinase (ALK) in non-small cell lung cancer (NSCLC)

(2018) Brandon Golding et al.   Molecular Cancer

Insight into resistance mechanism of anaplastic lymphoma kinase to alectinib and JH-VIII-157-02 caused by G1202R solvent front mutation

(2018) Han Wang et al.   Drug Design Development and Therapy

Structure and energy based quantitative missense variant effect analysis provides insights into drug resistance mechanisms of anaplastic lymphoma kinase mutations

(2018) Jianzong Li et al.   Scientific Reports

L1198F Mutation Resensitizes Crizotinib to ALK by Altering the Conformation of Inhibitor and ATP Binding Sites

(2017) Jian Li et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular Dynamics Validation of Crizotinib Resistance to ALK Mutations (L1196M and G1269A) and Identification of Specific Inhibitors

(2017) Nagarajan Nagasundaram et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

F1174V mutation alters the ALK active conformation in response to Crizotinib in NSCLC: Insight from molecular simulations

(2017) Fariba Dehghanian et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Exploring the crizotinib resistance mechanism of NSCLC with the L1196M mutation using molecular dynamics simulation

(2017) Maryam Kay et al.   JOURNAL OF MOLECULAR MODELING

Anaplastic lymphoma kinase (ALK) inhibitors in the treatment of ALK-driven lung cancers

(2017) Robert Roskoski   PHARMACOLOGICAL RESEARCH

Ras Conformational Ensembles, Allostery, and Signaling

(2016) Shaoyong Lu et al.   CHEMICAL REVIEWS

Molecular dynamics simulations reveal the allosteric effect of F1174C resistance mutation to ceritinib in ALK-associated lung cancer

(2016) Zhong Ni et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Striking Plasticity of CRISPR-Cas9 and Key Role of Non-target DNA, as Revealed by Molecular Simulations

(2016) Giulia Palermo et al.   ACS Central Science

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

Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer

(2015) Zhong Ni et al.   JOURNAL OF MOLECULAR MODELING

Discovery of (10R)-7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a Macrocyclic Inhibitor of Anaplastic Lymphoma Kinase (ALK) and c-ros Oncogene 1 (ROS1) with Preclinical Brain Exposure and Broad-Spectrum Potency against ALK-Resistant Mutations

(2014) Ted W. Johnson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploring the structural and functional impact of the ALK F1174L mutation using bioinformatics approach

(2014) Anish Kumar et al.   JOURNAL OF MOLECULAR MODELING

Allostery in Disease and in Drug Discovery

(2013) Ruth Nussinov et al.   CELL

A molecular dynamics investigation on the crizotinib resistance mechanism of C1156Y mutation in ALK

(2012) Hui-Yong Sun et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Targeting ALK in neuroblastoma—preclinical and clinical advancements

(2012) Erica L. Carpenter et al.   Nature Reviews Clinical Oncology

Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3β/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3β Substrates

(2011) Shao-Yong Lu et al.   Journal of Chemical Information and Modeling

Structure Based Drug Design of Crizotinib (PF-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal–Epithelial Transition Factor (c-MET) Kinase and Anaplastic Lymphoma Kinase (ALK)

(2011) J. Jean Cui et al.   JOURNAL OF MEDICINAL CHEMISTRY

Dynamically committed, uncommitted, and quenched states encoded in protein kinase A revealed by NMR spectroscopy

(2011) L. R. Masterson 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

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

The nuts and bolts of AGC protein kinases

(2009) Laura R. Pearce et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY