Cancer is among the largest causese of premature death nationwide, touching many families including my own. Fortunately many scientists are working towards a cure, either by focusing on a specific type of cancer or by working systemically within the body to treat all cancers as a whole. Typically, these scientific efforts involve work in the wet lab, so how could a group of quantum chemists get involved?

The Good, The Bad, and The Radical

In recent years, many in the popular media have warned against the dangers of "free radicals," chemical species which -- thanks to being equipped with an unpaired electron -- are extremely reactive. From damaging the proteins we need for proper cellular function to mutating our genetic code and even causing cancer in the first place, there's no way to predict all the damage these molecules can do when left to roam freely in the body. But what if we could harness their destructive power to do our dirty work for us?

Radicals are basically good at just one thing: reacting with anything and everything nearby. Most of the time, this makes them trouble...but what if we could control the production of radicals to occur only in cancer cells? That would let us use these molecules as tumor supporessants by killing the cancerous tissue instead of letting them harm healthy cells!

Radical Quantum Chemistry

Fortunately for us, there's already some chemistry that we can lean to do this: the Bergman cyclization of enediynes. This chemistry relies on the ability of conjugated molecules to push their electrons around to make new bonds -- but in the process, it generates a diradical molecule called p-benzyne. Ideally, we would love to be able to generate this diradical molecule inside a cancer cell, but unfortunately it's a bit hard to get started.

Fortunately for us, there's already some chemistry that we can lean to do this: the Bergman cyclization of enediynes. This chemistry relies on the ability of conjugated molecules to push their electrons around to make new bonds -- but in the process, it generates a diradical molecule called p-benzyne. To be able to controllably generate this molecule inside a cancer cell to steal hydrogens from DNA and halt tumor growth, though, we need to really understand how this chemistry works. Enter quantum mechanics!

Quantum mechanics is the physical theory which describes the movement of electrons, which means that it is also what determines how chemistry works. This branch of chemical science is called quantum chemistry, which just simply means that we're using quantum mechanics to understand chemistry. Most importantly, quantum chemistry can tell us how atoms come together to make molecules, as well as how stable (or unstable!) a molecule is, based on its molecular orbitals, which describe how the electrons are distributed throughout the molecule. For example, the molecular orbitals that "contain" p-benzyne's radical electrons look like this:

Based on the shapes and energies of these orbitals, we can predict the properties of p-benzyne -- including whether or not it would make a good tumor suppressant! As it turns out, while this molecule would make a good tumor suppressing agent, it's also kinda hard to synthesize in the type of conditions inside our cells.

That's where the WildKets come in: we are using our quantum chemistry expertise to investigate how to control this chemistry more effectively and generate these diradicals more easily, all with the goal of helping improve patient outcomes by reversing tumor growth.

Stay tuned, new results coming soon!