4.5 Article

QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents through inhibition of C-Met receptor tyrosine kinase

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。
Article Biochemical Research Methods

Discovery of Potent SARS-CoV-2 Inhibitors from Approved Antiviral Drugs via Docking and Virtual Screening

Samir Chtita et al.

Summary: This study used virtual screening and molecular docking methods to identify potential inhibitors from existing drugs that can effectively fight against COVID-19. A total of 129 approved drugs were analyzed, and 5 promising drugs were found to tightly bind to the main protease of the SARS-CoV-2 virus. Further in vivo testing is needed to confirm their efficacy as clinical drugs.

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2021)

Article Biochemistry & Molecular Biology

Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl)indol-4-ones: Potential inhibitors of SARS CoV-2 main protease

Francisco Xavier Dominguez-Villa et al.

Summary: Five new compounds were synthesized as potential inhibitors of the SARS CoV-2 main protease, showing favorable ADME/Tox properties and drug-likeness levels.

BIOORGANIC CHEMISTRY (2021)

Article Automation & Control Systems

QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods

Samir Chtita et al.

Summary: In silico research on forty unsymmetrical aromatic disulfide derivatives as inhibitors of the SARS Coronavirus revealed the main protease of these compounds are mainly governed by five descriptors. This led to the establishment of valid and robust statistics models using the QSAR approach.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2021)

Article Multidisciplinary Sciences

Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2

Mebarka Ouassaf et al.

Summary: This study aims to identify lead compounds targeting the SARS-CoV-2 virus main protease through molecular docking. The results revealed potential compounds with high affinity, good pharmacokinetics properties, and low toxicity, making them promising drug candidates for further development against SARS-CoV-2.

JOURNAL OF KING SAUD UNIVERSITY SCIENCE (2021)

Article Chemistry, Multidisciplinary

Combined 3D-QSAR and Molecular Docking Analysis of Thienopyrimidine Derivatives as Staphylococcus aureus Inhibitors

Mebarka Ouassaf et al.

Summary: The study utilized three computational analyses to investigate thienopyrimidine derivatives against gram-positive bacterium Staphylococcus aureus, showing that five lead molecules have the potential to be effective drugs. The research provides insights into the design of new compounds targeting Staphylococcus aureus.

ACTA CHIMICA SLOVENICA (2021)

Article Medicine, Legal

Nonclinical evaluation of IQG-607, an anti-tuberculosis candidate with potential use in combination drug therapy

Valnes S. Rodrigues-Junior et al.

REGULATORY TOXICOLOGY AND PHARMACOLOGY (2020)

Article Biochemistry & Molecular Biology

Discovery of novel dual c-Met/HDAC inhibitors as a promising strategy for cancer therapy

Hao Hu et al.

BIOORGANIC CHEMISTRY (2020)

Article Pharmacology & Pharmacy

In silico ADME and Toxicity Prediction of Ceftazidime and Its Impurities

Ying Han et al.

FRONTIERS IN PHARMACOLOGY (2019)

Review Public, Environmental & Occupational Health

Safety and Tolerability of c-MET Inhibitors in Cancer

Alberto Puccini et al.

DRUG SAFETY (2019)

Article Chemistry, Medicinal

Synthesis and evaluation of bis-thiazole derivatives as new anticancer agents

Gulhan Turan-Zitouni et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2016)

Article Automation & Control Systems

On a simple approach for determining applicability domain of QSAR models

Kunal Roy et al.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2015)

Article Chemistry, Medicinal

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires et al.

JOURNAL OF MEDICINAL CHEMISTRY (2015)

Article Biochemical Research Methods

Virtual screening: An in silico tool for interlacing the chemical universe with the proteome

Yvonne Westermaier et al.

METHODS (2015)

Article Chemistry, Medicinal

Synthesis of some new pyrazole-based 1,3-thiazoles and 1,3,4-thiadiazoles as anticancer agents

Kamal M. Dawood et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2013)

Article Biochemical Research Methods

On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design

Kunal Roy et al.

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2011)

Article Chemistry, Medicinal

QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction

Alexey Lagunin et al.

MOLECULAR INFORMATICS (2011)

Article Biochemistry & Molecular Biology

Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species

Francisco J. Prado-Prado et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2010)

Article Oncology

C-MET as a new therapeutic target for the development of novel anticancer drugs

Israel Canadas et al.

CLINICAL & TRANSLATIONAL ONCOLOGY (2010)

Review Chemistry, Medicinal

Best Practices for QSAR Model Development, Validation, and Exploitation

Alexander Tropsha

MOLECULAR INFORMATICS (2010)

Article Chemistry, Medicinal

Design and synthesis of azolopyrimidoquinolines, pyrimidoquinazolines as anti-oxidant, anti-inflammatory and analgesic activities

A. B. A. El-Gazzar et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2009)

Article Chemistry, Medicinal

Synthesis and Biological Evaluation of a Series of Novel Inhibitor of Nek2/Hec1 Analogues

Xiao-Long Qiu et al.

JOURNAL OF MEDICINAL CHEMISTRY (2009)

Article Chemistry, Multidisciplinary

Basic Validation Procedures for Regression Models in QSAR and QSPR Studies: Theory and Application

Rudolf Kiralj et al.

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2009)

Article Agriculture, Multidisciplinary

Synthesis and Insecticidal Activity of N-Substituted (1,3-Thiazole)alkyl Sulfoximine Derivatives

Haibo Yu et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2008)

Article Chemistry, Medicinal

y-Randomization and its variants in QSPR/QSAR

Christoph Ruecker et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Review Chemistry, Medicinal

Principles of QSAR models validation: internal and external

Paola Gramatica

QSAR & COMBINATORIAL SCIENCE (2007)

Article Chemistry, Medicinal

On selection of training and test sets for the development of predictive QSAR models

JT Leonard et al.

QSAR & COMBINATORIAL SCIENCE (2006)

Article Biochemistry & Molecular Biology

QSAR and ADME

C Hansch et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2004)

Article Chemistry, Medicinal

Molecular properties that influence the oral bioavailability of drug candidates

DF Veber et al.

JOURNAL OF MEDICINAL CHEMISTRY (2002)

Review Pharmacology & Pharmacy

Predicting ADME properties in silico:: methods and models

D Butina et al.

DRUG DISCOVERY TODAY (2002)

Article Biochemical Research Methods

Beware of q(2)!

A Golbraikh et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)

Article Chemistry, Medicinal

Prediction of drug absorption using multivariate statistics

WJ Egan et al.

JOURNAL OF MEDICINAL CHEMISTRY (2000)