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Combinatorial Chemistry & High Throughput Screening
ISSN (Print): 1386-2073
ISSN (Online): 1875-5402
Epub Abstract Ahead of Print
DOI: 10.2174/1386207317666140116110558      Price:  $95









Investigations on the Antiretroviral Activity of Carbon Nanotubes using Computational Molecular Approach

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Author(s): R. Navanietha Krishnaraj, Saravanan Chandran, Parimal Pal and Sheela Berchmans
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Abstract:
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 CNT’s 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 CNT’s also had the maximum affinity of -16.4 Kcal/mole to Nef. The binding affinity of chiral CNT’s to Vpr and Gag was found to be -10.9 Kcal/mole and -10.3 Kcal/mole respectively. The zigzag CNT’s 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 CNT’s for targeting the HIV mediated retroviral infections
Affiliation:
Department of Chemical Engineering, National Institute of Technology, Durgapur, West Bengal.Pin-713209