IIT Roorkee identifies 3 antiviral molecules to combat COVID-19

The IIT Roorkee research team used the Protein Data Bank to target and identify drug molecules for the COVID-19 virus. They focused on discovering molecules that acted on a specific part of the viral proteins called the nucleotide-binding pockets.

Researchers at the Indian Institute of Technology (IIT) Roorkee have identified anti-viral molecules that can be used effectively to treat COVID-19 infections. The researchers identified three such antiviral molecules through drug repurposing, computational and antiviral experimental studies. 

The COVID-19 pandemic spurred both computational and experimental studies all over the world to understand the structure and nature of SARS-COV-2 viral proteins and develop vaccines and cures for it. One important branch of study is structure-function studies to unravel the atomic structures of the virus and its proteins that constitute the virus. 

The studies have resulted in the availability of a ‘Protein Data Bank,’ a repository of the structures of proteins and viruses. This PDB databank is used by researchers globally for drug discovery. The IIT Roorkee team is executing protein structure-based drug-repurposing research on SARS-CoV2 molecules for clinical evaluation and eventual use as antiviral therapeutics. 

Research can help scientific community develop vaccines: IITR Director

The research team was led by Prof Shailly Tomar, Department of Biosciences and Bioengineering, IIT Roorkee. IIT Roorkee Director Prof KK Pant said, “Such research into SARS-COV-2 virus is critical not only to deal with COVID-19 pandemic but also prepare for any new variants and future pandemics as well. This research can provide valuable inputs to the scientific community to understand such viruses and develop vaccines.” 

The IIT Roorkee team used the Protein Data Bank to target and identify drug molecules for the COVID-19 virus. They focused on discovering molecules that acted on a specific part of the viral proteins called the nucleotide-binding pockets (NBPs). As the name suggests, the NBP binds to the nucleotides – the building blocks of RNA and DNA – and help in the replication of the virus. NBP-targeting drugs are known and used for viral diseases such as HIV, hepatitis B, hepatitis C, and herpes, among others. 

The team identified the six NBPs using the atomic structures available in the Protein Data Bank. The team used a novel approach of multi-targeting various virus-specific proteins using one drug, instead of targeting only one virus-specific protein. IIT Roorkee team using a drug repurposing approach discovered INCB28060, which is a cancer drug; Darglitazone, an anti-diabetic molecule; and Columbianadin, a natural phytochemical with anti-inflammatory and anti-cancer effects - against the Covid-19 virus. 

Prof Pravindra Kumar, Head, Department of Biosciences and Bioengineering, IIT Roorkee, said, “The study was supported by the Intensification of Research in High Priority Areas (IRHPA) program of the Science and Engineering Research Board (SERB), Department of Science & Technology (DST), Government of India.” 

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