Carbon nanotubes are the interesting class of materials with wide range of applications. They have excellent
physical, chemical and electrical properties. Numerous reports were made on the antiviral activities of carbon nanotubes.
However the mechanism of antiviral action is still in infancy. Herein we report, our recent novel findings on the molecular
interactions of carbon nanotubes with the three key target proteins of HIV using computational chemistry approach.
Armchair, chiral and zigzag CNTs were modeled and used as ligands for the interaction studies. The structure of the key
proteins involved in HIV mediated infection namely HIV- Vpr, Nef and Gag proteins were collected from the PDB
database. The docking studies were performed to quantify the interaction of the CNT with the three different disease
targets. Results showed that the carbon nanotubes had high binding affinity to these proteins which confirms the
antagonistic molecular interaction of carbon nanotubes to the disease targets. The modeled armchair carbon nanotubes had
the binding affinities of -12.4 Kcal/mole, -20 Kcal/mole and -11.7 Kcal/mole with the Vpr, Nef and Gag proteins of HIV.
Chiral CNTs also had the maximum affinity of -16.4 Kcal/mole to Nef. The binding affinity of chiral CNTs to Vpr and
Gag was found to be -10.9 Kcal/mole and -10.3 Kcal/mole respectively. The zigzag CNTs had the binding affinity of
-11.1 Kcal/mole with Vpr, -18.3 Kcal/mole with Nef and -10.9 with Gag respectively. The strong molecular interactions
suggest the efficacy of CNTs for targeting the HIV mediated retroviral infections.
Keywords: Binding affinity, Graphene, HIV, immobilization, therapeutic potential.
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