Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme
Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články
PubMed
38363124
DOI
10.1002/jcc.27328
Knihovny.cz E-zdroje
- Klíčová slova
- AIM analysis, NBO analysis, PO bonding, chemical warfare agents, pnictogen‐bond interaction,
- MeSH
- acetylcholinesterasa * chemie metabolismus MeSH
- chemické bojové látky * chemie MeSH
- cholinesterasové inhibitory chemie MeSH
- organofosforové sloučeniny chemie MeSH
- sarin chemie MeSH
- Publikační typ
- časopisecké články MeSH
- Názvy látek
- acetylcholinesterasa * MeSH
- chemické bojové látky * MeSH
- cholinesterasové inhibitory MeSH
- organofosforové sloučeniny MeSH
- sarin MeSH
This study addresses a comprehensive assessment of the interaction between chemical warfare agents (CWA) and acetylcholinesterase (AChE) systems, focus on the intriguing pnictogen-bond interaction (PnB). Utilizing the crystallographic data from the Protein Data Bank pertaining to the AChE-CWA complex involving Sarin (GB), Cyclosarin (GF), 2-[fluoro(methyl)phosphoryl]oxy-1,1-dimethylcyclopentane (GP) and venomous agent X (VX) agents, the CWA is systematically displaced by increments of 0.1 Å along the PO bond axis, extending its distance by 4 Å from the original position. The AIM analysis was carried out and consistently revealed the presence of a significant interaction along the PO bond. Investigating the intrinsic nature of the PnB, the NBO and the EDA analysis unearthed the contribution of orbital factors to the overall energy of the system. Strikingly, this observation challenges the conventional σ-hole explanation commonly associated with such interactions. This finding adds a layer of complexity to understanding of PnB, encouraging further exploration into the underlying mechanisms governing these intriguing chemical phenomena.
Center for Basic and Applied Research University Hradec Kralove Hradec Kralove Czech Republic
Chemistry Department Institute of Natural Sciences Universidade Federal de Lavras Lavras Brazil
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