How computer-based tools help in cancer research studies?

Deepika S, Science Communication Specialist, Prayoga Institute of Education Research, explains how computational tools and simulations help in cancer research study.

At the Novosibirsk State University in Siberia sits a bronze statue of a mouse wearing a lab coat and knitting a DNA double helix. The statue commemorates the millions of laboratory mice whose quiet contributions and sacrifices have helped drive biomedical advances and modern medicine. It symbolizes their indispensable role in traditional biomedical research. 

Deepika S, Science Communication Specialist, Prayoga Institute of Education Research, explains how computational tools and simulations help in cancer research study. And what better than to swap a mouse with a mouse (read: a live animal mouse with a computer mouse).

To this end, a team of researchers including Dr. Athavan Anand, Senior Scientist at Bengaluru-based Prayoga Institute of Education Research, has employed computational tools and simulations in a cancer research study. With the growing incidence of cancer, there is a need for newer potential anti-cancer therapeutics. To complement the traditional methods of drug discovery is a computational approach. 

While traditional biomedical research encompasses the experimental work conducted on laboratory benches, computational research, as the name suggests, involves research performed using computers. Often referred to as dry lab research, computational methods help reduce the costs, time, effort, and uncertainties associated with wet lab work. They accelerate the initial processes of drug discovery and, despite having preliminary findings, provide a launchpad with critical and valuable insights for extended experimental validation. 

The advancements of modern medicine have propelled us towards better healthcare, but not for nothing. Behind every new drug making its way to the pharmacy shelves is a hidden, invisible cost. Much of this work relies on cell culture studies, animal models, and repeated rounds of testing. These are often unseen costs of scientific progress. 

To set the prelude to the above, computational approaches involving molecular docking and molecular dynamics simulations (MDS) are increasingly being used in drug discovery. These methods allow researchers to simulate how a potential drug molecule might interact with a biological target implicated in a disease, helping narrow down thousands to a few promising candidates before they are tested in the laboratory. 

Cancer, a process of uncontrolled cell division, is driven by many enzymes. One such enzyme is Aurora B kinase, which is crucial in regulating cell division. However, dysregulated Aurora B kinase present at elevated levels leads to unabated cell growth and spread of cancer. Involvement of this key enzyme in this essential cellular process positions it as a potential target for anti-cancer drugs. 

The study, published in ‘Innovative Medicines & Omics’, identified five potential inhibitors of Aurora B kinase. The researchers screened more than 300,000 anti-cancer molecules from established online chemical databases and subjected them to a battery of computational (in silico). Using techniques such as pharmacophore modelling, molecular docking, and molecular dynamics simulations, the team progressively narrowed the pool to five promising drug candidate molecules. Results suggested that these molecules could interact stably with Aurora B kinase, highlighting their potential as early-stage drug candidates. 

While the findings still require further experimental validation in cell and animal studies, they offer an informed starting point for the development of new anti-cancer drugs. Such computational approaches can help researchers focus their efforts on the most promising candidates. 

Dr. Athavan explains, “The molecules were selected based on multiple criteria, including in silico pharmacokinetic properties such as absorption, distribution, metabolism, and excretion (ADME), along with compliance with Lipinski’s Rule of Five for drug-like properties. The five molecules are versatile heterocyclic compounds containing various bioactive scaffolds that match the pharmacophore.” 

He continues, “This research highlights how computer-based tools can speed up the search for new cancer drugs. By narrowing down potential candidates, we can direct experimental efforts toward the most promising molecules. 

As computational approaches become increasingly put to use, researchers are exploring how a different kind of mouse may help accelerate the search for tomorrow’s therapies. For the statue and the countless lab mice that it immortalises, that may be a fitting tribute.