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Picogram per liter quantification of pyrethroid and organophosphate insecticides in surface waters
Insecticides such as pyrethroids and organophosphates are extensively used globally. Once released...
Shrinking the haystack: an overarching search in chemical databases
Drug discovery is a knowledge-intensive process in which having the right information at hand can...
Low-molecular-mass nitrophenol-based compounds suitable for the effective tracking of pH gradient in isoelectric focusing
Low-molecular-mass isoelectric point (pI) markers are a reasonable alternative to commonly used...
Allamanda cathartica: A Review of the Phytochemistry, Pharmacology, Toxicology, and Biotechnology
In this work, we explore the current knowledge about the phytochemistry and in vitro and in vivo...
Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators
Autotaxin produces the bioactive lipid lysophosphatidic acid (LPA) and is a drug target of...
Development of QSAR machine learning-based models to forecast the effect of substances on malignant melanoma cells
SK-MEL-5 is a human melanoma cell line that has been used in various studies to explore new...
Estimating metabolic equilibrium constants: 2 Progress and future challenges
Group contribution, an important approach for estimating reaction equilibrium constants, is...
Synthesis and in silico evaluation of 1N-methyl-1S-methyl-2- nitroethylene (NMSM) derivatives against Alzheimer disease: to understand their interacting mechanism with acetylcholinesterase
Anomalous action of human acetylcholinesterase (hAChE) in Alzheimer’s disease (AD) was restrained...
High-performance virtual screening by targeting a high-resolution RNA dynamic ensemble
Dynamic ensembles hold great promise in advancing RNA-targeted drug discovery. Here we subjected...
Removal of amoxicillin from simulated hospital effluents by adsorption using activated carbons prepared from capsules of cashew of Para
High-surface-area activated carbons were prepared from an agroindustrial residue, Bertholletia...
Enhancing Molecular Promiscuity Evaluation Through Assay Profiles
ABSTRACT: Purpose The growing amount of heterogeneous bioactivity data requires effective...
Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT
ABSTRACT: The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed,...