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Optimization of Physicochemical Properties for 4‐Anilinoquinoline Inhibitors of Plasmodium falciparum Proliferation
We recently reported the medicinal chemistry reoptimization of a known human tyrosine kinase...
Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction
The thioether-sulfoxide-sulfone oxidation ladder is a feature significant for drug synthesis and...
Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis
Sorption linearity and reversibility are implicit in models for the fate and transport of per- and...
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identifcation
A number of computational tools for metabolism prediction have been developed over the last 20...
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...
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...
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...
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...
Salt-assisted pyrolysis of covalent organic frameworks to porous heteroatom-doped carbons for supercapacitive energy storage
Supercapacitors have attracted intensive research interest due to their advantages including longer...
Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors
The current study was conducted to elaborate a novel pharmacophore model to accurately map...