Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer

[1]  Yongjun Dang,et al.  Signaling Pathway and Small-Molecule Drug Discovery of FGFR: A Comprehensive Review , 2022, Frontiers in Chemistry.

[2]  K. Roy,et al.  Prediction reliability of QSAR models: an overview of various validation tools , 2022, Archives of Toxicology.

[3]  Qingsong Liu,et al.  An overview of kinase downregulators and recent advances in discovery approaches , 2021, Signal Transduction and Targeted Therapy.

[4]  Liwu Fu,et al.  KRAS mutation: from undruggable to druggable in cancer , 2021, Signal Transduction and Targeted Therapy.

[5]  J. Otlewski,et al.  FGF/FGFR-Dependent Molecular Mechanisms Underlying Anti-Cancer Drug Resistance , 2021, Cancers.

[6]  D. Voon,et al.  Targeting RB1 Loss in Cancers , 2021, Cancers.

[7]  K. Hemminki,et al.  Bladder and upper urinary tract cancers as first and second primary cancers , 2021, Cancer reports.

[8]  Hongmei Zhou,et al.  Signaling pathways in cancer-associated fibroblasts and targeted therapy for cancer , 2021, Signal Transduction and Targeted Therapy.

[9]  Aiping Lu,et al.  ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties , 2021, Nucleic Acids Res..

[10]  A. Jemal,et al.  Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries , 2021, CA: a cancer journal for clinicians.

[11]  Ikumi Kuriwaki,et al.  Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency. , 2021, Bioorganic & medicinal chemistry.

[12]  T. Manyazewal,et al.  New approaches and procedures for cancer treatment: Current perspectives , 2021, SAGE open medicine.

[13]  R. Montironi,et al.  Immune Checkpoint Inhibitors for the Treatment of Bladder Cancer , 2021, Cancers.

[14]  Xiaozhong Peng,et al.  A mouse model for SARS-CoV-2-induced acute respiratory distress syndrome , 2021, Signal Transduction and Targeted Therapy.

[15]  Prabhakar Chetti,et al.  Identification of potential human COX-2 inhibitors using computational modeling and molecular dynamics simulations , 2020 .

[16]  Jian Q. Feng,et al.  FGF/FGFR signaling in health and disease , 2020, Signal Transduction and Targeted Therapy.

[17]  H. Yao,et al.  Ligand based 3D-QSAR model, pharmacophore, molecular docking and ADME to identify potential fibroblast growth factor receptor 1 inhibitors , 2020, Journal of biomolecular structure & dynamics.

[18]  R. Garje,et al.  Fibroblast Growth Factor Receptor (FGFR) Inhibitors in Urothelial Cancer , 2020, The oncologist.

[19]  N. Asai,et al.  Roles of the RET Proto-oncogene in Cancer and Development , 2020, JMA journal.

[20]  Kristian Hovde Liland,et al.  Comparison of variable selection methods in partial least squares regression , 2020, Journal of Chemometrics.

[21]  Chetti Prabhakar,et al.  In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2 , 2020, Journal of biomolecular structure & dynamics.

[22]  J. Witjes,et al.  European Association of Urology Guidelines on Muscle-invasive and Metastatic Bladder Cancer: Summary of the 2020 Guidelines. , 2020, European urology.

[23]  R. Longuespée,et al.  Tyrosine Kinase Inhibitors in Cancer: Breakthrough and Challenges of Targeted Therapy , 2020, Cancers.

[24]  H. Erdjument-Bromage,et al.  Molecular basis for receptor tyrosine kinase A-loop tyrosine transphosphorylation , 2020, Nature Chemical Biology.

[25]  Min Wu,et al.  Applications of genome editing technology in the targeted therapy of human diseases: mechanisms, advances and prospects , 2020, Signal Transduction and Targeted Therapy.

[26]  Xijuan Yi,et al.  The role of KDR in intrauterine adhesions may involve the TGF-β1/Smads signaling pathway , 2019, Brazilian journal of medical and biological research = Revista brasileira de pesquisas medicas e biologicas.

[27]  Y. Loriot,et al.  Facts and New Hopes on Selective FGFR Inhibitors in Solid Tumors , 2019, Clinical Cancer Research.

[28]  A. Naji,et al.  HRAS‐driven cancer cells are vulnerable to TRPML1 inhibition , 2019, EMBO reports.

[29]  Mauro A. A. Castro,et al.  A Consensus Molecular Classification of Muscle-invasive Bladder Cancer , 2019, European urology.

[30]  F. Rahim,et al.  In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment , 2018, Journal of Molecular Modeling.

[31]  T. Maurer,et al.  Clearance in Drug Design. , 2018, Journal of medicinal chemistry.

[32]  Alexandre M. J. J. Bonvin,et al.  Large-scale prediction of binding affinity in protein-small ligand complexes: the PRODIGY-LIG web server , 2018, Bioinform..

[33]  O. Sansom,et al.  FGFR3 mutation increases bladder tumourigenesis by suppressing acute inflammation , 2018, The Journal of pathology.

[34]  H. S. Kim,et al.  Immune checkpoint inhibitors for urothelial carcinoma , 2018, Investigative and clinical urology.

[35]  Andreas Eckert,et al.  ProTox-II: a webserver for the prediction of toxicity of chemicals , 2018, Nucleic Acids Res..

[36]  Seidai Sato,et al.  Anti-fibrotic efficacy of nintedanib in pulmonary fibrosis via the inhibition of fibrocyte activity , 2017, Respiratory Research.

[37]  Irina S. Moreira,et al.  Performance of HADDOCK and a simple contact-based protein–ligand binding affinity predictor in the D3R Grand Challenge 2 , 2017, Journal of Computer-Aided Molecular Design.

[38]  Lingxin Zhang,et al.  Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation. , 2017, The Journal of chemical physics.

[39]  Jun Guo,et al.  The Human Ether-a-go-go-related Gene (hERG) Potassium Channel Represents an Unusual Target for Protease-mediated Damage* , 2016, The Journal of Biological Chemistry.

[40]  B. Gornicka,et al.  Role of angiogenesis in urothelial bladder carcinoma , 2016, Central European journal of urology.

[41]  N. Oezguen,et al.  Regulation of protein-ligand binding affinity by hydrogen bond pairing , 2016, Science Advances.

[42]  B. Konety,et al.  Non-muscle invasive bladder cancer risk stratification , 2015, Indian journal of urology : IJU : journal of the Urological Society of India.

[43]  V. Pillay,et al.  Bypassing P-Glycoprotein Drug Efflux Mechanisms: Possible Applications in Pharmacoresistant Schizophrenia Therapy , 2015, BioMed research international.

[44]  Berk Hess,et al.  GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers , 2015 .

[45]  Leonardo L. G. Ferreira,et al.  Molecular Docking and Structure-Based Drug Design Strategies , 2015, Molecules.

[46]  Xiaomin Luo,et al.  Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors , 2015, International journal of molecular sciences.

[47]  Bohdan Schneider,et al.  Protein flexibility in the light of structural alphabets , 2015, Front. Mol. Biosci..

[48]  Li Di,et al.  Volume of Distribution in Drug Design. , 2015, Journal of medicinal chemistry.

[49]  N. Itoh,et al.  The Fibroblast Growth Factor signaling pathway , 2015, Wiley interdisciplinary reviews. Developmental biology.

[50]  A. Gaurav,et al.  Structure-based three-dimensional pharmacophores as an alternative to traditional methodologies , 2014 .

[51]  D. Citrin,et al.  Multimodal management of muscle-invasive bladder cancer. , 2014, Current problems in cancer.

[52]  Alexander S. Arseniev,et al.  Structure of FGFR3 transmembrane domain dimer: implications for signaling and human pathologies. , 2013, Structure.

[53]  M. Lodish.  Kinase Inhibitors: Adverse Effects Related to the Endocrine System , 2013 .

[54]  S. C. Bastos,et al.  Chemoface: a novel free user-friendly interface for chemometrics , 2012 .

[55]  Woody Sherman,et al.  Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field. , 2012, Journal of chemical theory and computation.

[56]  C. Férec,et al.  ABL1 fusion genes in hematological malignancies: a review , 2011, European journal of haematology.

[57]  CHUN WEI YAP,et al.  PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints , 2011, J. Comput. Chem..

[58]  O. V. Galzitskaya,et al.  Radius of gyration as an indicator of protein structure compactness , 2008, Molecular Biology.

[59]  Manfred J. Sippl,et al.  Thirty years of environmental health research--and growing. , 1996, Nucleic Acids Res..

[60]  David E. Shaw,et al.  PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results , 2006, J. Comput. Aided Mol. Des..

[61]  E. McLaughlin,et al.  Kit ligand and c-Kit have diverse roles during mammalian oogenesis and folliculogenesis. , 2006, Molecular human reproduction.

[62]  Conrad C. Huang,et al.  UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..

[63]  M. Paul,et al.  Tyrosine kinase – Role and significance in Cancer , 2004, International journal of medical sciences.

[64]  J. Radich,et al.  The role of FLT3 in haematopoietic malignancies , 2003, Nature Reviews Cancer.

[65]  D. Chopin,et al.  Frequent activating mutations of FGFR3 in human bladder and cervix carcinomas , 1999, Nature Genetics.

[66]  Berk Hess,et al.  LINCS: A linear constraint solver for molecular simulations , 1997, J. Comput. Chem..

[67]  C. MacArthur,et al.  Receptor Specificity of the Fibroblast Growth Factor Family* , 1996, The Journal of Biological Chemistry.

[68]  T. Darden,et al.  Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .

[69]  P. Chowienczyk,et al.  PHARMACOKINETICS IN PREGNANCY , 1981 .

[70]  G. Zbinden,et al.  Significance of the LD50-test for the toxicological evaluation of chemical substances , 1981, Archives of Toxicology.

[71]  R. Tekade,et al.  In silico methods for the prediction of drug toxicity , 2022, Pharmacokinetics and Toxicokinetic Considerations.

[72]  J. Leszczynski,et al.  In Silico Tools and Software to Predict ADMET of New Drug Candidates. , 2022, Methods in molecular biology.

[73]  Jaspreet Kaur Dhanjal,et al.  Quantitative Structure-Activity Relationship (QSAR): Modeling Approaches to Biological Applications , 2019, Encyclopedia of Bioinformatics and Computational Biology.

[74]  Arthur J Olson,et al.  Small-molecule library screening by docking with PyRx. , 2015, Methods in molecular biology.

[75]  Charles C. David,et al.  Principal component analysis: a method for determining the essential dynamics of proteins. , 2014, Methods in molecular biology.

[76]  Alexander S. Arseniev,et al.  Supplemental Information Structure of FGFR 3 Transmembrane Domain Dimer : Implications for Signaling and Human Pathologies , 2013 .

[77]  Hilde van der Togt,et al.  Publisher's Note , 2003, J. Netw. Comput. Appl..

[78]  DRUG BIOAVAILABILITY , 1976 .