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Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies
VEGFR2 and FAK signaling pathways are interconnected and have synergistic effects on tumor angiogenesis, growth, and metastasis. Thus, instead of...
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Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1
ContextProtein–protein interaction interfaces play a major role in cell signaling pathways. There is always a great interest in develo**...
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Computational Protein Binding
Why it is important to know this material? The computational approach to protein binding has become a crucial methodology in drug design and...
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Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles
Computer-aided strategies are useful for reducing the costs and increasing the success-rate in drug discovery. Among these strategies, methods based...
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Fragment screening using biolayer interferometry reveals ligands targeting the SHP-motif binding site of the AAA+ ATPase p97
Biosensor techniques have become increasingly important for fragment-based drug discovery during the last years. The AAA+ ATPase p97 is an essential...
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Discovery of succinate dehydrogenase candidate fungicides via lead optimization for effective resistance management of Fusarium oxysporum f. sp. capsici
Fusarium wilt of chili caused by the fungus Fusarium oxysporum f. sp. capsici (FCO) severely reduces the production of chili worldwide. There is...
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“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space map**, development and structural interpretation of machine learning models, and indexing of large databases
The conversion of chemical structures into computer-readable descriptors, able to capture key structural aspects, is of pivotal importance in the...
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DNA Structural Elements as Potential Targets for Regulation of Gene Expression
Regulation of gene expression is one of the fundamental functions of a living organism. It is not sufficient to make a desired cell component through...
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DNA Structural Elements as Potential Targets for Regulation of Gene Expression
Regulation of gene expression is one of the fundamental functions of a living organism. It is not sufficient to make a desired cell component through...
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Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S)
Drugs that directly impede the function of driver oncogenes offer exceptional efficacy and a therapeutic window. The recently approved mutant...
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The Repurposed ACE2 Inhibitors: SARS-CoV-2 Entry Blockers of Covid-19
The highly infectious disease COVID-19 is induced by SARS-coronavirus 2 (SARS-CoV-2), which has spread rapidly around the globe and was announced as...
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Future Possibilities
There are many possibilities for the future design of new multi-targeted antibacterials based on develo** knowledge of synergistic combinations and...
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SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction
A novel crystallographic fragment screening data set was generated and used in the SAMPL7 challenge for protein-ligands. The SAMPL challenges...
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Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures
BackgroundDesign and synthesis of pyrazole-dimedone derivatives were described by one-pot multicomponent reaction as new antimicrobial agents. These...
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Antibacterial metabolites from Bipolaris specifera, an endophytic fungus from the endemic medicinal plant, Zingiber nimmonii (J. Graham) Dalzell
Eleven fungal endophytes were isolated from the plant parts of Z. nimmonii (J. Graham) Dalzell , an endemic species of the Western Ghats, India, a...
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Update and Potential Opportunities in CBP [Cyclic Adenosine Monophosphate (cAMP) Response Element-Binding Protein (CREB)-Binding Protein] Research Using Computational Techniques
CBP [cyclic adenosine monophosphate (cAMP) response element-binding protein (CREB)-binding protein] is one of the most researched proteins for its...
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Synthesis and antibacterial activity of novel myricetin derivatives containing sulfonylpiperazine
Myricetin derivatives containing sulfonylpiperazine were synthesized and their structures were confirmed by NMR and HRMS. The antibacterial activity...
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Impact of Target-Based Drug Design in Anti-bacterial Drug Discovery for the Treatment of Tuberculosis
TuberculosisTuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis...
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Structural basis for diamide modulation of ryanodine receptor
The diamide insecticide class is one of the top-selling insecticides globally. They are used to control a wide range of pests by targeting their...
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Design, synthesis, and biological evaluation of phenyloxadiazole derivatives as potential antifungal agents against phytopathogenic fungi
AbstractA novel series of picarbutrazox-inspired oxadiazole hybrids was synthesized and the derivatives’ biological activity against phytopathogenic...
