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QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking
VEGFR-2 kinase inhibitors are clinically approved drugs that can effectively target cancer angiogenesis. However, such inhibitors have adverse...
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Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR
In this work, three quantitative structure–activity relationship (QSAR) methods involving comparative molecular field analysis (CoMFA) and...
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HQSAR, CoMFA, CoMSIA Docking Studies and Simulation MD on Quinazolines/Quinolines Derivatives for DENV Virus Inhibitory Activity
In this study, quantitative mathematical models were established to understand the relationship between a series of 29 quinazoline/quinoline...
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Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models
Protein kinases (in this case, HER-2 and EGFR) are involved in cancer-related diseases. Some reports have shown unique CoMFA models using the sum of...
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6-amide-2-aryl benzoxazole/benzimidazole derivatives as VEFGR-2 inhibitors in two-and three-dimensional QSAR studies: topomer CoMFA and HQSAR
The vascular endothelial growth factor (VEGF) is the main target of tumor treatment. VEGFR-2 is the main functional receptor of VEGF, which is...
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Design of novel SHP2 inhibitors using Topomer CoMFA, HQSAR analysis, and molecular docking
The normal expression of SHP2 protein is a key factor in the production and action of cancer cells. Highly active SHP2 inhibitors could inhibit the...
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In-Silico Investigation of Osimertinib Based Compounds as Potential Double Mutant EGFR Kinase Inhibitors Against H1975 Cell Line: Integrating QSAR Modeling, Molecular Docking, MD Simulations, and ADME/Tox Studies
Epidermal growth factor receptor (EGFR) inhibitors have been proven as a high-potential therapeutic target for treating advanced non-small-cell lung...
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QSAR and Molecular Modeling Studiesof Factor Xa and Thrombin Inhibitors
Thrombotic disorders remain the major cause of death and disability in Western society. Many approaches to develop antithrombotic drugs that...
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3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives
In this paper, 3D-QSAR models were constructed to conduct a preliminary study on the structure–activity relationship of chrysin. The...
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Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation
ContextBTK is a critical regulator involved in the proliferation, differentiation, and apoptosis of B cells. BTK inhibitors can effectively alleviate...
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QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme
Thioredoxin reductase (TrxR) plays an important role in the reduction of thioredoxin (Trx), which is found to be involved in the upregulation of a...
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3D-QSAR, drug-likeness, ADMET prediction, and molecular docking studies in silico of novel 5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]quinazoline derivatives as MALT1 protease inhibitors for the treatment of B cell lymphoma
In the present paper, a set of 42 derivatives for 5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]quinazoline are investigated in silico combining...
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3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors
ContextPARP-1 plays an important role in DNA repair and apoptosis, and PARP-1 inhibitors have shown to be effective in the treatment of several...
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Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation
3D-QSAR models were established using 52 compounds of pyrazolopyrimidine analogues with multiple substituents. We studied the relationship between...
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Investigation of 3-Phenylcoumarin Derivatives as Potential Multi-target Inhibitors for Human Cholinesterases and Monoamine oxidases: A Computational Approach
Alzheimer’s disease (AD) is the predominant etiology of dementia, impacting a global population of approximately 50 million individuals. In the field...
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Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations
Human phosphatidylethanolamine binding protein 1 (hPEBP1) is a novel target affecting many cellular signaling pathways involved in the formation of...
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3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox, and molecular docking for their insecticidal activity. The...
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2D and 3D-QSAR Modeling of 1H‑Pyrazole Derivatives as EGFR Inhibitors: Molecular Docking, and Pharmacokinetic Profiling
In this research, quantitative structure activity relationship (QSAR) modeling, molecular docking, and pharmacokinetics profiling were utilized in...
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3D-QSAR (CoMFA, CoMSIA, HQSAR and topomer CoMFA), MD simulations and molecular docking studies on purinylpyridine derivatives as B-Raf inhibitors for the treatment of melanoma cancer
As per the World Health Organization (WHO), cancer is the second most leading cause of death after cardiovascular diseases in worldwide with around...
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www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets
Comparative molecular field analysis (CoMFA), introduced in 1988, was the first 3-D QSAR method ever published and sold. Since then thousands of...
