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Hybrid 2D/3D-quantitative structure–activity relationship studies on the bioactivities and molecular mechanism of antibacterial peptides
Antimicrobial peptide (AMP) is the polypeptide, which protects the organism avoiding attack from pathogenic bacteria. Studies have shown that there...
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Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling
Histone deacetylases constitute a group of enzymes that participate in several biological processes. Notably, inhibiting HDAC8 has become a...
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The relationship between starch synthesis enzyme activity, gene expression, and amylopectin fine structure in waxy maize
Two waxy maize hybrids were selected to explore the relationship between amylopectin fine structure and gene expression of starch synthesis-related...
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PepQSAR: a comprehensive data source and information platform for peptide quantitative structure–activity relationships
Peptide quantitative structure–activity relationships (pQSARs) have been widely applied to the statistical modeling and empirical prediction of...
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Systematic review on the application of machine learning to quantitative structure–activity relationship modeling against Plasmodium falciparum
Malaria accounts for over two million deaths globally. To flatten this curve, there is a need to develop new and high potent drugs against Plasmodium...
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In Vitro Structure–Activity Relationship Study of a Novel Octapeptide Angiotensin-I Converting Enzyme (ACE) Inhibitor from the Freshwater Mussel Lamellidens marginalis
Angiotensin-I Converting Enzyme (ACE) plays a pivotal role in regulating hypertension. Inhibition of ACE by potent inhibitors is an excellent...
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Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships
Effects of allosteric interactions on the classical structure–activity relationship (SAR) and quantitative SAR (QSAR) have been investigated....
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Quantitative Structure–Mutation–Activity Relationship Tests (QSMART) model for protein kinase inhibitor response prediction
BackgroundProtein kinases are a large family of druggable proteins that are genomically and proteomically altered in many human cancers....
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Statistical and Quantitative Genetics Studies
Quantitative genetics and plant breeding are non-exclusive and these disciplines has been benefited from each other for the past 100 years. As a...
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Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors
3D-QSAR models were established by collecting 46 multivariate-substituted 4-oxyquinazoline HDAC6 inhibitors. The relationship of molecular structure...
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Structure–Activity Relationship Probing of the Natural Marine Antifoulant Barettin
The sponge derived 2,5-diketopiperazine metabolite barettin is a potent antifouling compound effective against the settlement and metamorphosis of...
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Extraction, structure characterization and biological activity of polysaccharide from coconut peel
Taking coconut peel as raw material, the extraction process of coconut peel polysaccharide (CPP) was optimized by boiling water extraction. The...
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Prediction of Adverse Effects of Drug–Drug Interactions on Cardiovascular System Based on the Analysis of Structure–Activity Relationships
AbstractCo-administration of drugs often leads to drug–drug interactions, which could be accompanied by various adverse drug reactions that pose a...
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44-Years of Fertilization Altered Soil Microbial Community Structure by Changing Soil Physical, Chemical Properties and Enzyme Activity
Soil microorganisms play a crucial role in nutrient cycling, maintaining soil fertility, and carbon sequestration in soil. However, our understanding...
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Chemical Structure, Hypoglycemic Activity, and Mechanism of Action of Selenium Polysaccharides
Selenium polysaccharides (Se-polysaccharides) are one of important forms of organic Se, in which selenium (Se) and polysaccharides are joined by...
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Effects of tillage regime on soil aggregate-associated carbon, enzyme activity, and microbial community structure in a semiarid agroecosystem
Background and aimsConservation tillage enhances soil aggregate function, —a key factor for promoting soil nutrient cycling and plant growth....
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First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery
AbstractMain protease (Mpro) of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) intervenes in the replication and transcription...
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A study of structure–activity relationship and anion-controlled quinolinyl Ag(I) complexes as antimicrobial and antioxidant agents as well as their interaction with macromolecules
In this communication, we feature the synthesis and in-depth characterization of a series of silver(I) complexes obtained from the complexation of...
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Antiproliferative activity of cardenolides on cell line A549: structure–activity relationship analysis
AbstractSince the beginning, natural products have represented an important source of bioactive molecules for cancer treatment. Among them,...
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Map** intron retention events contributing to complex traits using splice quantitative trait locus
BackgroundAlternative splicing (AS) of mRNA plays an important roles in transcriptome diversity, involving regulation of plant growth and stress...
