EP 22: Nanome Webinar: VR to Aid Antidote Design, structure-based design to treat organophosphate poisoning

Science Metaverse Podcast

In this webinar Zoran Radić, Adjunct Professor at UC San Diego, Skaggs School of Pharmacy and Pharmaceutical Sciences, shares insights into the catalytic core of Acetylcholinesterase and the new perspective on molecular analysis enabled by Virtual Reality.
Atomic details of molecular 3D structures reveal the basis for understanding the catalytic power of enzyme molecules. This is why the correct perception of macromolecular architecture is greatly facilitated by immersive visualization and molecule manipulation in VR.
When offending inhibitors compromise the optimally evolved geometry of enzymes finding out appropriate correcting tools becomes a challenge. Prof. Radić peek into the active center of one of the most powerful biological catalysts, the enzyme Acetylcholinesterase, and dissect approaches his research team uses to recover enzyme catalytic activity upon covalent modification by some of the most toxic inhibitors, such as Novichok organophosphate poisons.
Highlights:
- Understanding spatial impaction of Novichok-inhibited acetylcholinesterase is greatly facilitated by VR
- 3D structures of Acetylcholinesterase help explain its catalysis and provide a template for structure-based design while revealing an unexpected paradox
- Structure-based analysis aided by VR accelerates the creation and refinement of antidotes against acetylcholinesterase poisoning