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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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Research on summer outdoor thermal comfort based on COMFA model in an urban park of Fuzhou, China
Climate change and intensification of urban heat island are making the outdoor environment more uncomfortable during hot weather. Improving the...
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Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors
Leishmaniasis is a disease caused by a protozoan of the genus Leishmania , affecting millions of people, mainly in tropical countries, due to poor...
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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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Improvements and advances in core outcome set methodology: proceedings of the CS-COUSIN & COMFA Joint Meeting
A COS is a systematically developed list of outcomes recommended for reporting all studies within a particular disease area. The Cochrane Skin–Core...
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QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods
AbstractA series of mIDH1 inhibitors derived from 3-pyrimidine-4-oxazolidin-2-ketone derivatives were studied by QSAR model to explore the key...
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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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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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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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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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Essential Structural Profile of Novel Adenosine Derivatives as Antiplatelet Aggregation Inhibitors Based on 3D-QSAR Analysis Using CoMFA, CoMSIA, and SOMFA
Abstact—In this study, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and the...
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Exploring details about structure requirements based on antioxidant tripeptide derived from β-Lactoglobulin by in silico approaches
β -Lactoglobulin is one of the proteins in milk possessing antioxidant activity. The peptides derived from β -Lactoglobulin exhibit higher antioxidant...
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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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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, 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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Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations
Bromodomain-containing protein 4(BRD4) plays an important role in the occurrence and development of various malignant tumors, which has attracted the...
