Abstract
l-protein is an RNA-dependent RNA polymerase. It creates many new copies of RNA genome. It is one of the potential and promising anti-Ebola drug targets. It is essentially required for the growth, survival and pathogenesis of the Ebola virus. Thus, to find potent anti-Ebola agents, we have modeled three-dimensional structure of l-protein. The modeled was validated through different tools and subsequently energy minimized. Then structure of potential inhibitor molecules was predicted through pharmacophore models which are based on the existing potent inhibitors’ binding modes. Molecular dynamics simulation and docking studies were performed. New potent molecule was reported. Further, the stability of protein–drug complex was also executed. This proposed model and docking study would play a vital role to identify potential lead compounds and treatment against l-protein of Ebola virus.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) Interaction models for water in relation to protein hydration, In: Pullman B (ed) Intermolecular forces, D. Reidel Publishing Company, Dordrecht, pp 331–342
Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J Chem Phys 126(1):014101
Dixon MG, Schafer IJ (2014) Ebola viral disease outbreak-west Africa. MMWR Morb Mortal Wkly Rep 63(25):548–551
Dufe VT, Ingner D, Heby O, Khomutov AR, Persson L, Al-Karadaghi S (2007) A structural insight into the inhibition of human Ebola virus disease by 1-amino-oxy-3-aminopropane. Biochem J 405:261–268
Huggins J, Zhang ZX, Bray M (1999) Antiviral drug therapy of filovirus infections: S-adenosylhomocysteine hydrolase inhibitors inhibit Ebola virus in vitro and in a lethal mouse model. J Infect Dis 179:240–247
Kanapathipillai R et al (2014) Ebola vaccine—an urgent international priority. N Engl J Med 371(24):2249–2256
Kuhn JH et al (2010) Proposal for a revised taxonomy of the family Filoviridae: classification, names of taxa and viruses, and virus abbreviations. Arch Virol 155(12):2083–2103
Laskowski RA, MacArthur MW, Moss DS, Thornton JM (1993) PROCHECK: a program to check stereo chemical quality of protein structures. J Appl Crystallogr 26:283–291
Pavot V (2016) Leading Ebola vaccine candidates. Vaccin Res Open J 1(1):60–71
Richardson Jason S et al (2010) Recent advances in Ebolavirus vaccine development. Hum Vaccines 6(6):439–449
Sali A, Pottertone L, Yuan F, Van Vlijmen H, Karplus M (1995) Proteins evaluation of comparative protein modelling by MODELLER. Proteins 23(3):318–326
van Gunsteren WF, Billeter SR, Eising AA, Hünenberger PH, Krüger P, Mark AE, Scott WRP, Tironi IG (1996) Biomolecular simulation: The GROMOS96 manual and user guide. Verlag der Fachvereine Hochschulverlag, AG an der ETH Zurich, Groningen
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2017 Springer Nature Singapore Pte Ltd.
About this paper
Cite this paper
Ekta, Choudhury, S., Rout, P., Kumar, S., Kumar, P., Poddar, R. (2017). Modelling of l-protein from Ebola Virus and Development of Its New Inhibitor Molecules: An In Silico Approach. In: Mukhopadhyay, K., Sachan, A., Kumar, M. (eds) Applications of Biotechnology for Sustainable Development. Springer, Singapore. https://doi.org/10.1007/978-981-10-5538-6_23
Download citation
DOI: https://doi.org/10.1007/978-981-10-5538-6_23
Published:
Publisher Name: Springer, Singapore
Print ISBN: 978-981-10-5537-9
Online ISBN: 978-981-10-5538-6
eBook Packages: Biomedical and Life SciencesBiomedical and Life Sciences (R0)