Ontology highlight
ABSTRACT:
SUBMITTER: da Silva JAV
PROVIDER: S-EPMC7072650 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
da Silva Jorge Alberto Valle JAV Pereira Ander Francisco AF LaPlante Steven R SR Kuca Kamil K Ramalho Teodorico Castro TC França Tanos Celmar Costa TCC
Biomolecules 20200127 2
In the present work, we performed a complementary quantum mechanical (QM) study to describe the mechanism by which deprotonated pralidoxime (2-PAM) could reactivate human (<i>Homo sapiens sapiens</i>) acetylcholinesterase (<i>Hss</i>AChE) inhibited by the nerve agent VX. Such a reaction is proposed to occur in subsequent addition-elimination steps, starting with a nucleophile bimolecular substitution (S<sub>N</sub>2) mechanism through the formation of a trigonal bipyramidal transition state (TS) ...[more]