Molecular interactions of graphene with HIV-Vpr, Nef and Gag proteins: A new approach for treating HIV infections

Navanietha Krishnaraj Rathinam; Chandran Saravanan; Pal Parimal; Varalakshmi Perumal; Malliga Perumal

Korean Journal of Chemical Engineering, Vol.31, No.5, 744-747, May, 2014

DOI10.1007/s11814-014-0049-8 Export Citation

Molecular interactions of graphene with HIV-Vpr, Nef and Gag proteins: A new approach for treating HIV infections

Navanietha Krishnaraj Rathinam^†, Chandran Saravanan¹, Pal Parimal, Varalakshmi Perumal¹, and Malliga Perumal²

Department of Chemical Engineering, National Institute of Technology, Durgapur, West Bengal, Pin-713209, India
¹School of Biotechnology, Madurai Kamaraj University, Tamil Nadu, Pin-625021, India
²National Facility of Marine Cyanobacteria, Department of Marine Biotechnology, Bharathidasan University, Tamil Nadu, Pin-620024, India

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Graphene draws considerable attention among biomedical researchers because of its unique physical, chemical and biological properties. The wide applications of graphene in the biomedical arena such as diagnostics, drug immobilization and drug delivery were well documented in the literature. However the therapeutic potential of the graphene towards retroviruses and the interactions of the graphene with receptors/proteins are still unexplored. Herein we report the antagonistic molecular interactions of graphene with the three key target proteins of HIV infections namely HIVVpr, Nef and Gag proteins. The docking investigations were performed to find the binding energy of the graphene ligands to the key target proteins of HIV. The high binding affinity of the graphene to these proteins indicates the antagonistic molecular interaction of graphene to the disease targets. The therapeutic potential of graphene was also studied by changing the size and the number of layers of the graphene. The experimental results confirm the good therapeutic potential of the graphene to combat HIV mediated retroviral nfections.

Keywords:Graphene;HIV;Immobilization;Therapeutic Potential;Binding Affinity

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[2] Arpadi SM, Cuff PA, Horlick M, Wang J, Kotler DP, J. Acquir. Immune Defic Syndr., 27, 30 (2001)

[3] Krishnaraj RN, Berchmans S, RSC Adv., 3, 8953 (2013)

[4] Cheng Y, Li D, Ji B, Shi X, Gao H, J. Mol. Graph Model., 29, 171 (2010)

[5] Zhang Y, Nayak TR, Hong H, Cai W, Nanoscale., 4, 3833 (2012)

[6] Bukrinsky M, Adzhubei A, Rev. Med. Virol., 9, 39 (1999)

[7] Abraham L, Fackler OT, Cell Commun., Signal, 10, 39 (2012)

[8] Bell NM, Lever AM, Trends Microbiol., 21, 136 (2013)

[9] Zhang M, Mao X, Wang C, Zeng W, Zhang C, Li Z, Fang Y, Yang Y, Liang W, Wang C, Biomaterials., 34, 1383 (2013)

[10] Mao XB, Wang YB, Liu L, Niu L, Yang YL, Wang C, Langmuir, 25(16), 8849 (2009)

[11] Ou LC, Luo Y, Wei GH, J. Phys. Chem. B, 115(32), 9813 (2011)

[12] Krishnaraj RN, Chandran S, Pal P, Berchmans S, Comb. Chem. High Throughput Screen., 16, 777 (2013)

[13] Krishnaraj RN, Chandran S, Pal P, Berchmans S, Comb. Chem. High Throughput Screen., (2014) [Epub ahead of print].

[14] Laurie AT, Jackson RM, Bioinformatics., 21, 1908 (2005)

[15] Trott O, Olson AJ, J. Comput. Chem., 31, 455 (2010)

[16] Emert-Sedlak LA, Narute P, Shu ST, Poe JA, Shi H, Yanamala N, Alvarado JJ, Lazo JS, Yeh JI, Johnston PA, Smithgall TE, Chem. Biol., 20, 82 (2013)