The Sword of Damocles: Microplastics and the molecular dynamics of sulfamonomethoxine revealed

Ecotoxicology and Environmental Safety, Journal Year: 2024, Volume and Issue: 285, P. 117058 - 117058

Published: Sept. 19, 2024

Language: Английский

Design of new reversible and selective inhibitors of monoamine oxidase A and a comparison with drugs already approved

Bulletin of the National Research Centre/Bulletin of the National Research Center, Journal Year: 2023, Volume and Issue: 47(1)

Published: March 22, 2023

Abstract Background Monoamine oxidase (MAO) is an enzyme that has been targeted pharmacologically for the treatment of depression and neurodegenerative diseases such as Parkinson's disease. To avoid side effects, drugs currently in use must selectively target either enzyme's two isoforms, A or B. In this study, we designed molecules derived from chalcone potential reversible selective inhibitors isoform MAO enzyme. Results Ten thousand one hundred compounds were screened using molecular docking, considering pharmacokinetic processes chemical absorption, distribution, metabolism, excretion. Density functional theory calculations performed main ligands to evaluate their reactivity. Six qualified irreversible both Among these, molecule 356 was found be a inhibitor with best performance targeting The interaction stability ligand binding site confirmed by dynamics. One hydrogen bond between cofactor, up six bonds formed protein. Conclusions We selected drug model (molecule 356) its high affinity over B This proposal should decrease experimental costs testing diseases. Therefore, our silico design monoamine can used further designs novel minimal effects. Graphical

Language: Английский

Unveiling the adsorption mechanisms of macrolides by mesoporous carbons through molecular dynamics simulation and multilinear regression modelling

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 353, P. 128479 - 128479

Published: June 25, 2024

Language: Английский