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Identifying new topoisomerase II poison scafolds by combining publicly available toxicity data and 2D/3D-based virtual screening
Molecular descriptor (2D) and three dimensional (3D) shape based similarity methods are widely used...
Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants
Cinnoline, pyridine, pyrimidine, and triazine her-bicides were found be inhibitors of the D1...
Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer
We report on the synergistic effect of PI3K inhibition with ALK inhibition for the possible...
Picogram per liter quantification of pyrethroid and organophosphate insecticides in surface waters
Insecticides such as pyrethroids and organophosphates are extensively used globally. Once released...
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...