Madaj_2024_Molecules_29_338

Reference

Title : Novichok Nerve Agents as Inhibitors of Acetylcholinesterase-In Silico Study of Their Non-Covalent Binding Affinity - Madaj_2024_Molecules_29_338
Author(s) : Madaj R , Gostynski B , Chworos A , Cypryk M
Ref : Molecules , 29 :338 , 2024
Abstract :

In silico studies were performed to assess the binding affinity of selected organophosphorus compounds toward the acetylcholinesterase enzyme (AChE). Quantum mechanical calculations, molecular docking, and molecular dynamics (MD) with molecular mechanics Generalized-Born surface area (MM/GBSA) were applied to assess quantitatively differences between the binding energies of acetylcholine (ACh; the natural agonist of AChE) and neurotoxic, synthetic correlatives (so-called "Novichoks", and selected compounds from the G- and V-series). Several additional quantitative descriptors like root-mean-square fluctuation (RMSF) and the solvent accessible surface area (SASA) were briefly discussed to give-to the best of our knowledge-the first quantitative in silico description of AChE-Novichok non-covalent binding process and thus facilitate the search for an efficient and effective treatment for Novichok intoxication and in a broader sense-intoxication with other warfare nerve agents as well.

PubMedSearch : Madaj_2024_Molecules_29_338
PubMedID: 38257251

Related information

Citations formats

Madaj R, Gostynski B, Chworos A, Cypryk M (2024)
Novichok Nerve Agents as Inhibitors of Acetylcholinesterase-In Silico Study of Their Non-Covalent Binding Affinity
Molecules 29 :338

Madaj R, Gostynski B, Chworos A, Cypryk M (2024)
Molecules 29 :338