相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。2D-and 3D-QSAR modelling, molecular docking and in vitro evaluation studies on 18β-glycyrrhetinic acid derivatives against triple-negative breast cancer cell line
Aparna Shukla et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)
Combined pharmacophore modeling, 3D-QSAR and docking studies to identify novel HDAC inhibitors using drug repurposing
Jian Liu et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)
Identification of potential tumour-associated carbonic anhydrase isozyme IX inhibitors: atom-based 3D-QSAR modelling, pharmacophore-based virtual screening and molecular docking studies
Avinash Kumar et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)
Sulfonamide/sulfamate switch with a series of piperazinylureido derivatives: Synthesis, kinetic and in silico evaluation as carbonic anhydrase isoforms I, II, IV, and IX inhibitors
Alessio Nocentini et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)
Synthesis of some N-aroyl-2-oxindole benzenesulfonamide conjugates with carbonic anhydrase inhibitory activity
Riham F. George et al.
BIOORGANIC CHEMISTRY (2020)
Sulfonamide-based ring-fused analogues for CAN508 as novel carbonic anhydrase. inhibitors endowed with antitumor activity: Design, synthesis, and in vitro biological evaluation
Mohamed A. Said et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)
Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations
Zhi-Zheng Wang et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2019)
4-Substituted benzenesulfonamides featuring cyclic imides moieties exhibit potent and isoform-selective carbonic anhydrase II/IX inhibition
Alaa A-M Abdel-Aziz et al.
BIOORGANIC CHEMISTRY (2019)
Synthesis, biological activity and multiscale molecular modeling studies of bis-coumarins as selective carbonic anhydrase IX and XII inhibitors with effective cytotoxicity against hepatocellular carcinoma
Belma Zengin Kurt et al.
BIOORGANIC CHEMISTRY (2019)
Biological enrichment prediction of polychlorinated biphenyls and novel molecular design based on 3D-QSAR/HQSAR associated with molecule docking
Jiawen Yang et al.
BIOSCIENCE REPORTS (2019)
CoMFA, CoMSIA, Topomer CoMFA, HQSAR, molecular docking and molecular dynamics simulations study of triazine morpholino derivatives as mTOR inhibitors for the treatment of breast cancer
Dhara M. Chhatbar et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2019)
QSAR and docking studies on Triazole Benzene Sulfonamides with human Carbonic anhydrase IX inhibitory activity
P. Gopinath et al.
JOURNAL OF CHEMOMETRICS (2019)
Enhancement of the tail hydrophobic interactions within the carbonic anhydrase IX active site via structural extension: Design and synthesis of novel N-substituted isatins-SLC-0111 hybrids as carbonic anhydrase inhibitors and antitumor agents
Wagdy M. Eldehna et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)
Continued exploration and tail approach synthesis of benzenesulfonamides containing triazole and dual triazole moieties as carbonic anhydrase I, II, IV and IX inhibitors
Lalit Vats et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)
Synthesis of coumarin-sulfonamide derivatives and determination of their cytotoxicity, carbonic anhydrase inhibitory and molecular docking studies
Belma Zengin Kurt et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)
3-Hydrazinoisatin-based benzenesulfonamides as novel carbonic anhydrase inhibitors endowed with anticancer activity: Synthesis, in vitro biological evaluation and in silico insights
Mahmoud F. Abo-Ashour et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)
In Silico Exploration of Aryl Halides Analogues as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and ADMET Screening
Adib Ghaleb et al.
ADVANCED PHARMACEUTICAL BULLETIN (2019)
Synthesis, biological evaluation and computational studies of novel iminothiazolidinone benzenesulfonamides as potent carbonic anhydrase II and IX inhibitors
Shams-ul Mahmood et al.
BIOORGANIC CHEMISTRY (2018)
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists
Xin Zhang et al.
CHEMICAL PHYSICS LETTERS (2018)
Inhibition studies on a panel of human carbonic anhydrases with N1-substituted secondary sulfonamides incorporating thiazolinone or imidazolone-indole tails
Fadi M. Awadallah et al.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2018)
Molecular modelling studies of tricyclic triazinone analogues as potential PKC-theta inhibitors through combined QSAR, molecular docking and molecular dynamics simulations techniques
Lingwei Meng et al.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS (2018)
Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human 3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles
Marcos Lorca et al.
MOLECULES (2018)
Linear Regression QSAR Models for Polo-Like Kinase-1 Inhibitors
Pablo R. Duchowicz
CELLS (2018)
Tumor-associated carbonic anhydrase isoform IX and XII inhibitory properties of certain isatin-bearing sulfonamides endowed with in vitro antitumor activity towards colon cancer
Wagdy M. Eldehna et al.
BIOORGANIC CHEMISTRY (2018)
Novel hydrazido benzenesulfonamides-isatin conjugates: Synthesis, carbonic anhydrase inhibitory activity and molecular modeling studies
Mahmoud E. Abo-Ashour et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)
Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas
Bernhard Knapp et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Novel benzoyl thioureido benzene sulfonamides as highly potent and selective inhibitors of carbonic anhydrase IX: optimization and bioactive studies
Li Liu et al.
MEDCHEMCOMM (2018)
Studies of Staphylococcus aureus FabI inhibitors: fragment-based approach based on holographic structure-activity relationship analyses
Thales Kronenberger et al.
FUTURE MEDICINAL CHEMISTRY (2017)
Development of a Predictive Pharmacophore Model and a 3D-QSAR Study for an in silico Screening of New Potent Bcr-Abl Kinase Inhibitors
Eleni Vrontaki et al.
MINI-REVIEWS IN MEDICINAL CHEMISTRY (2017)
3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors
Udit Chaube et al.
MOLECULAR DIVERSITY (2017)
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
Antoine Daina et al.
SCIENTIFIC REPORTS (2017)
Synthesis and carbonic anhydrase inhibition of polycyclic imides incorporating N-benzenesulfonamide moieties
Andrea Angeli et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2017)
Carbohydrazones as new class of carbonic anhydrase inhibitors: Synthesis, kinetics, and ligand docking studies
Sarosh Iqbal et al.
BIOORGANIC CHEMISTRY (2017)
BDDCS, the Rule of 5 and drugability
Leslie Z. Benet et al.
ADVANCED DRUG DELIVERY REVIEWS (2016)
Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships
Xianhai Yang et al.
CHEMOSPHERE (2016)
Amido/ureidosubstituted benzenesulfonamides-isatin conjugates as low nanomolar/subnanomolar inhibitors of the tumor-associated carbonic anhydrase isoform XII
Wagdy M. Eldehna et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2016)
Synthesis, carbonic anhydrase inhibition and cytotoxic activity of novel chromone-based sulfonamide derivatives
Fadi M. Awadallah et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)
Isatin-pyrazole benzenesulfonamide hybrids potently inhibit tumor-associated carbonic anhydrase isoforms IX and XII
Hany S. Ibrahim et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)
3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) and molecular docking study of thienopyrimidine and thienopyridine derivatives to explore structural requirements for aurora-B kinase inhibition
Ankit Borisa et al.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2015)
Hologram quantitative structure-activity relationship and comparative molecular interaction field analysis of aminothiazole and thiazolesulfonamide as reversible LSD1 inhibitors
Vinicius G. Maltarollo et al.
FUTURE MEDICINAL CHEMISTRY (2015)
6-Substituted Sulfocoumarins Are Selective Carbonic Anhdydrase IX and XII Inhibitors with Significant Cytotoxicity against Colorectal Cancer Cells
Aiga Grandane et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Discovery of novel isatin-based sulfonamides with potent and selective inhibition of the tumor-associated carbonic anhydrase isoforms IX and XII
Ozlen Guzel-Akdemir et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2015)
Discovery of a new family of carbonic anhydrases in the malaria pathogen Plasmodium falciparum-The η-carbonic anhydrases
Sonia Del Prete et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2014)
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses
Hiromasa Kaneko et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Computational studies of TGF-βRI (ALK-5) inhibitors: Analysis of the binding interactions between ligand-receptor using 2D and 3D techniques
Sheila C. Araujo et al.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2013)
Pharmacophore Modeling and 3D QSAR Studies of Novel Human Carbonic Anhydrase IX Inhibitors
Kalyan Sethi et al.
Letters in Drug Design & Discovery (2013)
Multiple Binding Modes of Inhibitors to Carbonic Anhydrases: How to Design Specific Drugs Targeting 15 Different Isoforms?
Vincenzo Alterio et al.
CHEMICAL REVIEWS (2012)
Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases
Edita Capkauskaite et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2012)
Pharmacophore modeling, virtual screening, and molecular docking studies for discovery of novel Carbonic anhydrase IX inhibitors
Chun-Lin Lu et al.
MEDICINAL CHEMISTRY RESEARCH (2012)
Kinetic and docking studies of phenol-based inhibitors of carbonic anhydrase isoforms I, II, IX and XII evidence a new binding mode within the enzyme active site
Serdar Durdagi et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2011)
Ureido-Substituted Benzenesulfonamides Potently Inhibit Carbonic Anhydrase IX and Show Antimetastatic Activity in a Model of Breast Cancer Metastasis
Fabio Pacchiano et al.
JOURNAL OF MEDICINAL CHEMISTRY (2011)
Identification of 3,4-Dihydroisoquinoline-2(1H)-sulfonamides as Potent Carbonic Anhydrase Inhibitors: Synthesis, Biological Evaluation, and Enzyme-Ligand X-ray Studies
Rosaria Gitto et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Comments on the Definition of the Q2 Parameter for QSAR Validation
Viviana Consonni et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
The importance of the domain of applicability in QSAR modeling
Shane Weaver et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2008)
Carbonic anhydrases: novel therapeutic applications for inhibitors and activators
Claudiu T. Supuran
NATURE REVIEWS DRUG DISCOVERY (2008)
y-Randomization and its variants in QSPR/QSAR
Christoph Ruecker et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
New zinc binding motifs in the design of selective carbonic anhydrase inhibitors
Jean-Yves Winum et al.
MINI-REVIEWS IN MEDICINAL CHEMISTRY (2006)
Beware of q(2)!
A Golbraikh et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)
QSAR prediction of toxicity of nitrobenzenes
VK Agrawal et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2001)