Molecular Modeling, Simulation and Studies on Interactions of Three Major Proteins Encoded by the Ebola Genome

Author(s): Sayak Ganguli, Suchismita Guharoy, Pooja Das, Saheli Sarkar, Late Dipanwita Mukherjee, Damayanti Chakravarty, Mainak Chakraborty, Pankaj K Singh#, Protip Basu, Abhisek Ranjan Bera, Vineet Vishal, and Sohini Gupta

Abstract: Ebola genome encodes a number of proteins which interact with host partners and enable the virus to initiate the disease cascade in the host cell. VP24, VP30 and VP40 are key players in this disease incidence pathway as they are involved in interactions with Alpha Karyopherin 1, TARBP2, NEDD4, TSG 101 respectively; Structural studies have identified the nature of interactions between most of the interacting partners, however, detailed analyses of their interaction sites and druggable pockets of these proteins have not been reported till date. This work generates comparative models of the structures of the three proteins and analyses the druggable pockets of the proteins. It further studies the interactions of the proteins with their host partners and identifies the key interacting residues which regulate their interactions.

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