Title : Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies.

Pub. Date : 2018 Jul

PMID : 29980922






1 Functional Relationships(s)
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Compound Name
Protein Name
Organism
1 The SMD simulations show that RS194B retains in more stable gauche conformation inside the active gorge of AChE during different time intervals that experiences more hydrogen bonding, hydrophobic interactions with the catalytic anionic site (CAS) residues and weaker interactions with the peripheral anionic site (PAS) residues compared to RS41A and RS69N. Hydrogen acetylcholinesterase (Cartwright blood group) Homo sapiens