IIT-M researchers working on effective drugs against HIV/AIDS

AIDS is one of major diseases that has claimed lives of lakhs of youth across the globe & researches have been involved in finding an effective drug for past 4 decades

Researchers from Indian Institute of Technology, Madras (IIT-M), are working on a new idea that could pave the way for developing effective drugs for treating HIV/AIDS by using molecular dynamics simulations.

The research team led by Prof. Sanjib Senapati, Department of Biotechnology, IIT Madras, along with his research scholars, Mohammed Ahsan and Chinmai Pindi, have shown that introducing electrostatic interaction sites on potential drug molecules can enhance the efficacy of the antiviral drug against the HIV.

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The results of their research were recently published in the peer-review Journal of the American Chemical Society – Biochemistry.

AIDS is one of the major diseases that has claimed the lives of lakhs of youth across the globe, and researches have been involved in finding an effective drug for the disease for the past four decades.

“Current inhibitors that target HIVPR make use of the weak forces of attraction called ‘van der Waal’s forces’ to attach themselves to the protease molecule. Given that these forces are weak, the efficacy of the drug is variable and the virus will soon become resistant to them,” Prof Sanjib Senapati, Department of Biotechnology, IIT Madras, said.

Recent useful data obtained using analytical techniques such as neutron diffraction and NMR, on the molecular structure of the target HVPR enzyme, have encouraged Prof Sanjib Senapati to revisit the patterns of HVPR-inhibitor binding.

The Molecular Dynamics (MD) simulation studies showed the presence of a strong and asymmetrical electric charge in the active site of the HIVPR. If a drug molecule can be designed with a complementary charge, so that it can bind tightly with this active site through electrostatic attraction, it can permanently deactivate/inhibit the enzyme.

“Current drugs lack this electrostatic complementarity. This must be investigated because it is well-known that electrostatic forces between molecules are much stronger than van der Waals forces,” Prof Sanjib Senapati added.

The team has proposed that drug design strategies should embrace both electrostatic and van der Waals interactions to complement the HIVPR active site architecture.