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Easily integrable instant cheminformatics platform
Chemicalize is an exceptional online platform with dedicated solutions including web-based chemical...
On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition
St. John’s Wort (Hypericum perforatum L.) flowers are commonly used in ethnomedical preparations...
Synthesis, Docking Simulation, Biological Evaluations and 3D-QSAR Study of 1,4-Dihydropyridines as Calcium Channel Blockers
Resurgence to target L-type voltage-dependent calcium channels has been applied by the synthesis of...
Antiparasitic activity of new gibbilimbol analogues and SAR analysis through efficiency and statistical methods
Chagas' disease and leishmaniasis are parasitic infections enrolled among the neglected tropical...
Machine Learning Methods in Precision Medicine Targeting Epigenetics Diseases
On a tide of big data, machine learning is coming to its day. Referring to huge amounts of...
Synthesis of Jacaranone-Derived Nitrogenous Cyclohexadienones and Their Antiproliferative and Antiprotozoal Activities
The cytotoxic and antiprotozoal activities of the phytoquinoide, jacaranone, and related compounds...
nAPOLI: a graph-based strategy to detect and visualize conserved protein-ligand interactions in large-scale
Essential roles in biological systems depend on protein-ligand recognition, which is mostly driven...
Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein...
Syntheses of Novel 4-Substituted N-(5-amino-1H- 1,2,4-triazol-3-yl)pyridine-3-sulfonamide Derivatives with Potential Antifungal Activity
Candidiasis represent a serious threat for patients with altered immune responses. Therefore, we...
Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics
Plasmepsin V is an aspartyl protease that plays a critical role in the export of proteins bearing...
Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase
Species of Aspidosperma are traditionally used to treat malaria, leishmaniasis, microbial, and...
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
High-throughput, comprehensive, and confident identifications of metabolites and other chemicals in...