Molecular Docking: Fighting a pandemic with AI

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Published: May 20, 2020 8:03:49 AM

Tech Mahindra leverages AI to research on potential therapeutic drugs for Covid-19 in real-time

Molecular Docking, Makers Lab,Tech Mahindra, Covid-19, Artificial Intelligence, Food and Drug Administration,anti viral drug, cornavirus pandemicCP Gurnani, MD & CEO, Tech Mahindra, reckons that the company is “invested in finding a potential cure for Covid-19 by leveraging cutting-edge and futuristic technologies like Artificial Intelligence.”

Makers Lab, the research and development (R&D) arm of Tech Mahindra, has leveraged Artificial Intelligence to conduct research and find potential therapeutic drugs for treatment of Covid-19. CP Gurnani, MD & CEO, Tech Mahindra, reckons that the company is “invested in finding a potential cure for Covid-19 by leveraging cutting-edge and futuristic technologies like Artificial Intelligence.”

Tech Mahindra is also collaborating with renowned bio-scientists for plausible therapeutic drugs and research laboratories for synthesising and testing these compounds.

Tech Mahindra’s R&D team has used molecular docking approach because of high transmission rates of Covid-19.

“Our objective was to prevent the entry of virus into human host cells such as lung airway epithelial cells. This is important because the high transmission rates of Covid-19 is attributed partly to the high affinity binding and entry of the virus into host cells.

Once the virus cannot enter the host cell, it is harmless,” says Nikhil Malhotra, global head of Makers Lab, Tech Mahindra. “Our strategy included finding a GRAS (generally recognised as safe) agent which can inhibit the virus and we have successfully utilised two areas of research. One is molecular docking on approved FDA compounds and medicines. Use of Artificial Intelligence helped the research team to evaluate multiple scenarios with different parameters while finding how molecules dock with the main protease.”

The technique, molecular docking, enables search for therapeutically potent drugs and molecules in real time, to find compounds which can act as inhibitors against a viral protein computationally. Tech Mahindra conducted molecular docking studies across 19 FDA (Food and Drug Administration) approved ligands and anti-viral drugs on the main protease of the virus. More work needs to be done to move the process from molecular docking to actual drug design, testing and drug development at scale. This is just the first step, where computational analysis can reduce the amount of time taken to narrow down the search amongst the vast array of molecules present in the process of finding a cure to Covid-19.

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