Computational chemistry for the identification of lead compounds for radiotracer development

CJ Hsieh, S Giannakoulias, EJ Petersson, RH Mach - Pharmaceuticals, 2023 - mdpi.com
The use of computer-aided drug design (CADD) for the identification of lead compounds in
radiotracer development is steadily increasing. Traditional CADD methods, such as structure …

Novel cannabidiol− carbamate hybrids as selective BuChE inhibitors: Docking-based fragment reassembly for the development of potential therapeutic agents against …

X Jiang, Z Zhang, J Zuo, C Wu, L Zha, Y Xu… - European journal of …, 2021 - Elsevier
Cannabidiol (CBD) and rivastigmine have been launched as drugs for treating dementia
and cholinesterases (ChEs) are ideal drug targets. This study focused on developing novel …

Structure activity relationships and the binding mode of quinolinone-pyrimidine hybrids as reversal agents of multidrug resistance mediated by P-gp

J Laiolo, PA Lanza, O Parravicini, C Barbieri… - Scientific Reports, 2021 - nature.com
P-gp-associated multidrug resistance is a major impediment to the success of
chemotherapy. With the aim of finding non-toxic and effective P-gp inhibitors, we …

Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations

S Rojas, O Parravicini, M Vettorazzi, R Tosso… - European Journal of …, 2020 - Elsevier
In medicinal chemistry, it is extremely important to evaluate, as accurately as possible, the
molecular interactions involved in the formation of different ligand-receptor (LR) complexes …

Novel sulfonamide-based carbamates as selective inhibitors of BChE

P Magar, O Parravicini, Š Štěpánková… - International Journal of …, 2021 - mdpi.com
A series of 14 target benzyl [2-(arylsulfamoyl)-1-substituted-ethyl] carbamates was prepared
by multi-step synthesis and characterized. All the final compounds were tested for their …

Targeting defective sphingosine kinase 1 in Niemann–Pick type C disease with an activator mitigates cholesterol accumulation

J Newton, END Palladino, C Weigel, M Maceyka… - Journal of Biological …, 2020 - ASBMB
Niemann–Pick type C (NPC) disease is a lysosomal storage disorder arising from mutations
in the cholesterol-trafficking protein NPC1 (95%) or NPC2 (5%). These mutations result in …

Design of Sphingosine Kinases Inhibitors: challenges and recent developments

E Magli, A Corvino, F Fiorino… - Current …, 2019 - ingentaconnect.com
Background: Sphingosine kinases (SphKs) catalyze the phosphorylation of sphingosine to
form the bioactive sphingolipid metabolite sphingosine-1-phosphate (S1P). S1P is an …

Design of new quinolin-2-one-pyrimidine hybrids as sphingosine kinases inhibitors

M Vettorazzi, D Insuasty, S Lima, L Gutiérrez… - Bioorganic …, 2020 - Elsevier
Sphingosine-1-phosphate is now emerging as an important player in cancer, inflammation,
autoimmune, neurological and cardiovascular disorders. Abundance evidence in animal …

N-Tosyl Hydrazone Benzopyran, a New Ligand of PPARα Obtained from Mapping the Conformational Space of Its Active Site

A Schiel, RD Tosso, E Angelina, A García… - Journal of Chemical …, 2024 - ACS Publications
We report here a new ligand for the peroxisome-proliferator-activated receptor type α
(PPARα), an N-tosyl hydrazone benzopyran that was designed throughout the mapping of …

Combining charge density analysis with machine learning tools to investigate the cruzain inhibition mechanism

AM Luchi, RN Villafañe, JL Gomez Chavez… - ACS …, 2019 - ACS Publications
Trypanosoma cruzi, a flagellate protozoan parasite, is responsible for Chagas disease. The
parasite major cysteine protease, cruzain (Cz), plays a vital role at every stage of its life cycle …