Journal of Computer Science & Systems Biology

Rao Sethumadhavan

Publications

• Research Article
  Effect of Flap Mutation I54L/M in Inhibition of Human Immunodeficiency Virus Type 1 Protease: Relationship to Drug Resistance
  Author(s): Rituraj Purohit and Rao SethumadhavanRituraj Purohit and Rao Sethumadhavan
  
  The HIV-1 protease enzyme is one of the prime and an utmost essentially important target towards the HIV therapy. However, one of the most complex mechanisms found in this enzyme is that, it produces resistance toward most of the drugs due to mutational changes, but still maintains activity with their natural substrates. This work focuses on mechanism of Darunavir resistance HIV-1 protease flap mutant I54M and I54L. To gain insight into why mutations confer such resistance, Docking analysis, binding energetics analysis and Molecular Dynamics simulations in explicit solvent were performed on drug resistant mutants and native HIV-1 protease. The flap mutation I54M and I54L lowers the binding affinity of Darunavir by altering the position of binding site residues in 3D space. It decreases the electrostatic and van der waals interaction energy and further redu.. Read More»
  DOI: 10.4172/jcsb.1000062

  Abstract PDF