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Rheum palmatum L. and Salvia miltiorrhiza Bge. Alleviates Acute Pancreatitis by Regulating Th17 Cell Differentiation: An Integrated Network Pharmacology Analysis, Molecular Dynamics Simulation and Experimental Validation
ObjectiveTo identify the core targets of Rheum palmatum L. and Salvia miltiorrhiza Bge., (Dahuang-Danshen, DH-DS) and the mechanism underlying its...
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Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation
BackgroundCorrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials....
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Antiproliferative and apoptotic activities of tomato bioactive metabolite on MDA-MB-435 cell line: in silico molecular modeling and molecular dynamics investigation
BackgroundAs an external organ, the skin protects the whole body against hazardous external influences. Ultraviolet (UV) radiation is one of these...
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PPARG is a potential target of Tanshinone IIA in prostate cancer treatment: a combination study of molecular docking and dynamic simulation based on transcriptomic bioinformatics
Tanshinone IIA is a lipophilic organic compound from the root of Danshen (Salvia miltiorrhiza) and is one of the most well-known Tanshinone molecules...
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Pharmacokinetic studies, molecular docking, and molecular dynamics simulations of phytochemicals from Morus alba: a multi receptor approach for potential therapeutic agents in colorectal cancer
This study explores the therapeutic potential of phytochemicals derived from Morus alba for colorectal cancer (CRC) treatment. Colorectal cancer is a...
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QSAR modeling, molecular docking, dynamic simulation and ADMET study of novel tetrahydronaphthalene derivatives as potent antitubercular agents
BackgroundTuberculosis is an air-borne contagious disease caused by slow-growing Mycobacterium tuberculosis (Mtb). According to Global Tuberculosis...
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Identification of novel AKT1 inhibitors from Sapria himalayana bioactive compounds using structure-based virtual screening and molecular dynamics simulations
Through the experimental and computational analyses, the present study sought to elucidate the chemical composition and anticancer potential of Sapria...
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Molecular docking and MD simulation studies of 4-thiazol-N-(pyridin-2-yl)pyrimidin-2-amine derivatives as novel inhibitors targeted to CDK2/4/6
PurposeNowadays, cyclin-dependent kinase 4/6 (CDK4/6) inhibitors have been approved for treating metastatic breast cancer and have achieved inspiring...
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Immune epitopes identification and designing of a multi-epitope vaccine against bovine leukemia virus: a molecular dynamics and immune simulation approaches
BackgroundBovine leukemia virus (BLV) is an oncogenic delta-retrovirus causing bovine leucosis. Studies on BLV have shown the association with human...
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Identification of possible SARS-CoV-2 main protease inhibitors: in silico molecular docking and dynamic simulation studies
BackgroundCOVID-19 was declared a pandemic by the World Health Organisation in 2020 after its outbreak in December 2019 in Wuhan, China. Since...
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Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study
BackgroundThe chemokine CXCL12 and its two receptors (CXCR4 and CXCR7) are involved in inflammation and hematopoietic cell trafficking. This study...
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Structure-based multitargeted docking screening, pharmacokinetics, DFT, and dynamics simulation studies reveal mitoglitazone as a potent inhibitor of cellular survival and stress response proteins of lung cancer
Lung cancer is a disease in which lung cells grow abnormally and uncontrollably, and the cause of it is direct smoking, secondhand smoke, radon,...
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Expression patterns and therapeutic implications of CDK4 across multiple carcinomas: a molecular docking and MD simulation study
The CDKs are known to play a critical role in cell cycle regulation process. Among the different groups of CDKs, CDK4 overexpression/hyperactivation...
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Search for RNA aptamers against non-structural protein of SARS-CoV-2: Design using molecular dynamics approach
BackgroundRecent outbreak of deadly Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) urges the scientist to identify the potential...
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Design, synthesis, 2D-QSAR, molecular dynamic simulation, and biological evaluation of topiramate–phenolic acid conjugates as PPARγ inhibitors
BackgroundObesity is a precursor for many co-morbid diseases. One of the main triggering factors for obesity is the abnormal expansion of white...
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Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment
BackgroundThe most frequent bacterial sexually transmitted disease is Chlamydia trachomatis (STD). In 2010, the Centers for Disease Control and...
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Exploring the potential of phytoconstituents from Phaseolus vulgaris L against C-X-C motif chemokine receptor 4 (CXCR4): a bioinformatic and molecular dynamic simulations approach
IntroductionThe CXCR4 chemokine receptor is a G protein-coupled receptor that plays a role in many physiological processes and diseases, such as...
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Identification of a novel homozygous mutation in NAXE gene associated with early-onset progressive encephalopathy by whole-exome sequencing: in silico protein structure characterization, molecular docking, and dynamic simulation
Progressive encephalopathy with brain edema and/or leukoencephalopathy, PEBEL1, is a severe neurometabolic disorder characterized by rapidly...
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Possible mechanisms and simulation modeling of FLASH radiotherapy
FLASH radiotherapy (FLASH-RT) has great potential to improve patient outcomes. It delivers radiation doses at an ultra-high dose rate...
