TCS is collaborating with Council of Scientific and Industrial Research (CSIR) to synthesize molecules and test them against SARS-CoV-2.
The novel ‘Severe acute respiratory syndrome Coronavirus 2’ (SARS-CoV-2) is the source of a global pandemic COVID-19, which has severely affected the people and economy of several countries. The research community across the globe is employing diverse approaches to design novel therapeutics and/or repurpose exisiting drugs against the proteins in SARS-CoV-2.
At TCS, scientists have designed novel chemical compounds using artificial intelligence that can inhibit the 3CL protease of SARS-CoV-2, which is responsible for viral replication. They harnessed the power of artificial intelligence to learn the inherent grammar of chemical compounds and produce novel molecules. The generated chemical compounds were filtered to have drug like properties and screened against the binding site of the 3CL protease structure of SARS-CoV-2.
The use of artificial intelligence has reduced the initial drug design process from years to only few days. Based on the screening results and further analysis, they have identified 31 potential compounds as ideal candidates for further synthesis and testing. They also found that two of their designed compounds showed high similarity to Aurantiamide, a natural product with anti-viral properties.
Their finding is reported in “De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence authored by Navneet Bung, Sowmya Ramaswamy, Gopalkrishnan Bulusu and Arijit Roy currently published in a preprint journal. At this time of crisis TCS has made their finding open to the global community and anyone can synthesize and test these molecules against SARS-CoV-2.