Conventional de novo drug design is time consuming, laborious, and resource intensive. In
recent years, emerging in silico approaches have been proven to be critical to accelerate the …

Donepezil, an acetylcholinesterase inhibitor, is an approved drug for the symptomatic
treatment of Alzheimer's disease (AD). The mechanistic pathway for the inhibition …

Poisoning with organophosphorus compounds used as pesticides or misused as chemical
weapons remains a serious threat to human health and life. Their toxic effects result from …

Acetylcholinesterase (AChE) is the crucial enzyme in the central nervous system. It is the
target of various organophosphorus nerve agents and pesticides, and the inhibition of AChE …

Ricin is a potent toxin derived from the castor bean plant and comprises two subunits, RTA
and RTB. Because of its cytotoxicity, ricin has alarmed world authorities for its potential use …

Inhibition of acetylcholinesterase (AChE) with organophosphorus compounds has a
detrimental effect on human life. Oxime K203 seems to be one of the promising reactivators …

Docking tools are computer-aided simulation process by which appropriate ligand
molecules (drugs) are screened for receptor molecules such as protein/enzyme. Molecular …

In this paper, we describe the biochemical properties and biological activity of a series of
cholinesterase reactivators (symmetrical bisquaternary xylene-linked compounds, K106 …

The neutral oxime reactivator RS194B with a seven-membered ring has shown better
efficacy towards the tabun-inhibited AChE than that of RS69N with a six-membered ring and …

In this study, the gas phase MO 2 (M= Ti, Zr) assisted detoxication of tabun (nerve agent) is
explored by employing DFT, where the energetics of assisted pathways are compared with …