Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations

Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simulations

(2022) N.A. Jonniya et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

DeLA-Drug: A Deep Learning Algorithm for Automated Design of Druglike Analogues

(2022) Teresa Maria Creanza et al.   Journal of Chemical Information and Modeling

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitors

(2022) Vikas Kumar et al.   Frontiers in Cellular and Infection Microbiology

Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations

(2022) M.F. Sk et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

(2021) Guoli Xiong et al.   NUCLEIC ACIDS RESEARCH

Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study

(2021) M.F. Sk et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations

(2020) Md Fulbabu Sk et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

webPSN v2.0: a webserver to infer fingerprints of structural communication in biomacromolecules

(2020) Angelo Felline et al.   NUCLEIC ACIDS RESEARCH

Recent advance of spleen tyrosine kinase in diseases and drugs

(2020) Yuxin Shao et al.   INTERNATIONAL IMMUNOPHARMACOLOGY

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM

(2020) Md Fulbabu Sk et al.   Frontiers in Molecular Biosciences

A reevaluation of the spleen tyrosine kinase (SYK) activation mechanism

(2019) My S. Mansueto et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Spleen tyrosine kinase (SYK) blocks autophagic Tau degradation in vitro and in vivo

(2019) Jonas Elias Schweig et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Are We Opening the Door to a New Era of Medicinal Chemistry or Being Collapsed to a Chemical Singularity?

(2019) Yan A. Ivanenkov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Understanding Fc Receptor Involvement in Inflammatory Diseases: From Mechanisms to New Therapeutic Tools

(2019) Sanae Ben Mkaddem et al.   Frontiers in Immunology

Splenic tyrosine kinase (SYK) inhibitors and their possible use in acute myeloid leukemia

(2018) Sushma Bartaula-Brevik et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

FDA approves first-in-class SYK inhibitor

(2018) Asher Mullard   NATURE REVIEWS DRUG DISCOVERY

Immunosuppressive/Autoimmune Disorders

(2018) Angela Richard-Eaglin et al.   NURSING CLINICS OF NORTH AMERICA

A study of pyrazolo-benzimidazole derivatives as spleen tyrosine kinase inhibitors: an in-silico approach

(2018) Sonal Dubey et al.   STRUCTURAL CHEMISTRY

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

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

The Spleen Tyrosine Kinase (Syk) Regulates Alzheimer Amyloid-β Production and Tau Hyperphosphorylation

(2014) Daniel Paris et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Structural Basis for Control of Eukaryotic Protein Kinases

(2012) Jane A. Endicott et al.   Annual Review of Biochemistry

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

hERG K+ Channels: Structure, Function, and Clinical Significance

(2012) Jamie I. Vandenberg et al.   PHYSIOLOGICAL REVIEWS

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein–Protein Interface

(2011) Alexander Metz et al.   Journal of Chemical Information and Modeling

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Using the Golden Triangle to optimize clearance and oral absorption

(2009) Ted W. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural Insights for Design of Potent Spleen Tyrosine Kinase Inhibitors from Crystallographic Analysis of Three Inhibitor Complexes

(2009) Armando G. Villaseñor et al.   Chemical Biology & Drug Design

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

Perspectives of P-Glycoprotein Modulating Agents in Oncology and Neurodegenerative Diseases: Pharmaceutical, Biological, and Diagnostic Potentials

(2009) Nicola Antonio Colabufo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

(2007) Peter Ertl et al.   Journal of Chemical Information and Modeling