INDIA – Researchers from IIIT-Delhi have developed an Artificial Intelligence-based model to detect carcinogens in chemical structures, which could have importance for the pharma industry for the screening of new drugs.

The research on the software, named Metabokiller, has also been published in Nature Chemical Biology, which is one of the most reputed journals in the field of Chemical Biology, said the researchers.

The AI model could recognize carcinogens (cancer-causing compounds) from the chemical structures.

This model utilizes a novel approach that specifically targets the biological and chemical properties associated with known carcinogens,” said Gaurav Ahuja, Assistant Professor, Department of Computational Biology, Indraprastha Institute of Information Technology (IIIT), Delhi.

Ahuja, along with Dr. Debarka Sengupta, has developed six independent machine learning-based models that precisely scan every query compound for carcinogen-associated properties.

Other clinical and research institutes such as IIT-Ropar, Rajiv Gandhi Cancer Hospital, and Research Centre, and CSIR-Institute of Genomics and Integrative Biology, New Delhi, have also participated in the research.

Ahuja said Metabokiller has vast importance and utilization in the pharma industry for the screening of new drugs.

“Of note, in the last few decades, many FDA-approved drugs have been taken back from the market since they were found to cause cancer. It also has huge importance in the cosmetics and food industries,” he added.

Ahuja said that the Metabokiller, unlike other software, provides explainability. “Machine learning is a black box approach, where the cause or the reason for the prediction is largely obscure.”

Metabokiller predicts carcinogens and does provide the underlying, human interpretable reasoning for this prediction, he asserted.

Approximately five percent of the cancer is heritable while around 95 percent of the cancer is caused by exposure to carcinogens (compounds) in the environment, he said.

Talking about the way forward, Ahuja said, “We are in advanced communication with multiple pharma companies to test our software in a real-world scenario. Moreover, the research team at IIIT-D is presently working on establishing a direct link between carcinogens and the mutations which they cause in the DNA.”

Biodegradable nanoparticles to treat colorectal cancer

n other news developments, Researchers at the Indian Institute of Technology (IIT), Mandi, have used natural polymer-based smart nanoparticles to treat colorectal cancer.

According to officials, these nanoparticles release the drug in response to stimuli that are specific to the cancer site only.

The findings of the research with inputs from University of Massachusetts Medical School professor Neal Silverman have been published in the journal Carbohydrate Polymers.

Colorectal cancer is a devastating disease leading to increased mortality worldwide and it also causes a heavy financial burden on the healthcare system globally.

It is the third most common cancer in men and the second most common in women worldwide, and accounts for eight percent of all cancer deaths making it the fourth most common cause of death due to cancer in the world, Garima Agrawal, Assistant Professor, School of Basic Sciences, IIT-Mandi said.

One of the driving interests among the material science and healthcare community performing interdisciplinary work is the development of biodegradable nanoparticles from renewable resources and designing them in such a way that they can release the drug in response to stimuli which are specific to cancer site only,” she said.

The designed system should be capable of supporting drugs having different solubility in water. In this regard, the simplest approach that we followed for developing biodegradable nanoparticles is using chitosan, which is a naturally derived polymer, in combination with disulfide chemistry,” she added.

The researchers claim they have developed biodegradable nanoparticles from renewable resources, thus reducing the dependency on petroleum-based polymers.

These smart nanoparticles are stable under physiological conditions and degrade at tumor sites in the presence of redox stimuli of cancer cells.

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