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Development of Optimal Virtual Screening Strategies to Identify Novel Toll-Like Receptor Ligands Using the DockBox Suite
Toll-like receptors (TLRs) represent attractive targets for develo** modulators for the treatment of many pathologies, including inflammation,...
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The landscape of small-molecule prodrugs
Prodrugs are derivatives with superior properties compared with the parent active pharmaceutical ingredient (API), which undergo biotransformation...
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Identifying citrus limonoids as a potential fusion inhibitor of DENV-2 virus through its in silico study and FTIR analysis
Dengue virus type 2 (DENV-2) is an arthropod-borne deadly RNA human pathogen transmitted through the mosquito Aedes. The DENV-2 roots viral infection...
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Clinical epigenetics settings for cancer and cardiovascular diseases: real-life applications of network medicine at the bedside
Despite impressive efforts invested in epigenetic research in the last 50 years, clinical applications are still lacking. Only a few university...
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Effect of Structurally Related Compounds on Desupersaturation Kinetics of Indomethacin
PurposeThe pharmaceutical literature contains examples wherein desupersaturation from high concentrations does not proceed to equilibrium...
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Exemplary Protocols of Rational Design of Multitarget Drugs
The overall goal of this monograph is to promote the development of polypharmacology as a new sub-discipline of pharmacology and...
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Investigations of AGEs’ inhibitory and nephroprotective potential of ursolic acid towards reduction of diabetic complications
In diabetes, interactions between AGEs (advanced glycation end products) and RAGEs (receptors of AGEs) are responsible for chronic complications and...
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Screening of FDA-approved compound library identifies potential small-molecule inhibitors of SARS-CoV-2 non-structural proteins NSP1, NSP4, NSP6 and NSP13: molecular modeling and molecular dynamics studies
COVID-19, the current global pandemic has caused immense damage to human lives and the global economy. It is instigated by the SARS-CoV-2 virus and...
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General Strategies for Rational Design and Discovery of Multitarget Drugs
The first step for drug discovery and development is to choose a right or optimal strategy to begin with. This is more so for rational design of...
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Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore map**, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation
Pharmacophore modelling studies have been performed for a series of 2,4-disubstituted-pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase...
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Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach
Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified....
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Synthesis, spectroscopic characterization, and anticancer activity of new 10-substituted 1,6-diazaphenothiazines
New phenothiazine derivatives as 10-substituted dipyridothiazines of the 1,6-diazaphenothiazine structure were obtained in the cyclization reaction...
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Virtual Screening in the Search of New and Potent Anti-Alzheimer Agents
Alzheimer’s disease (AD) is a multifaceted neurodegenerative disorder for which there is no cure, but only symptomatic drugs are available. Most of...
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Synthesis and selected immunological properties of 10-substituted 1,8-diazaphenothiazines
A new type of tricyclic azaphenothiazines—1,8-diazaphenothiazines—was obtained in the reaction of 2,3- and 3,4-disubstituted pyridines. The reaction...
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Molecular Structure and Identification Through G-SIMS and SMILES
In this chapter, we discuss the use of G-SIMS (gentle secondary ion mass spectrometry) and SMILES (simplified molecular input line entry...
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Central Pattern Generators
A central pattern generator (CPG) is defined as a set of neurons whose members work together to generate organized motor output activity. A...
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Synthesis of quinoline/naphthalene-containing azaphenothiazines and their potent in vitro antioxidant properties
New tetracyclic and pentacyclic azaphenothiazines containing one or two quinoline rings instead of benzene rings were obtained in the original...
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Interstitial microduplication at 2p11.2 in a patient with syndromic intellectual disability: 30-year follow-up
BackgroundCopy number variations at 2p11.2 have been rare and to our knowledge, no abnormal phenotype with an interstitial 2p11.2 duplication has yet...
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In silico work flow for scaffold hop** in Leishmania
BackgroundLeishmaniasis,a broad spectrum of diseases caused by several sister species of protozoa belonging to family trypanosomatidae and genus...
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The French Paradox at Tea Time: From Antioxidant Flavonoids and Stilbenes Toward Bio-inspired Synthetic Derivatives
Natural and synthetic xanthone derivatives are well known for their ability to act as antioxidants and/or enzyme inhibitors. This paper aims to...