caa a22 4500 605512043 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2586-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2586-4 Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum [Elektronische Daten] an insight into novel antimalarial drug design [Paulomi Paul, Abhishek Chowdhury, Anupam Talukdar, Manabendra Choudhury] Malaria is an infectious disease caused by parasites of the genus Plasmodium. It leads to approximately 1million deaths per annum worldwide, with an increase number of 6.27million deaths in 2012 alone. Validation of new antimalarial targets is very important in the context of the rise in resistance to current drugs. One such putative target is the enzyme N-myristoyltransferase (NMT), which catalyzes the attachment of the fatty acid myristate to protein substrates (N-myristoylation) for activation. Reports suggests that NMT is an essential and chemically docile target in malaria parasites both in vitro and in vivo, and the selective inhibition of N-myristoylation leads to irreversible failure to form an inner membrane complex—an essential subcellular organelle in the parasite life cycle. In this work, we modeled the three-dimensional structure of Plasmodium falciparum NMT (PfNMT) using Modeler 9.0 taking Plasmodium vivax NMT (PvNMT) as the template. The novelty of the work lies in the selection of template as the similarity of PfNMT with PvNMT was 80.47%, whereas earlier similar work showed template similarity with Candida albicans NMT (CaNMT) and Saccharomyces cerevisiae NMT (ScNMT) to be less than 50%. The generated structure was then validated using various programs such as PROCHECK, RAMPAGE server, CHIMERA and the stability of the model was checked by Gromacs 5.0. Springer-Verlag Berlin Heidelberg, 2015 Plasmodium falciparum NMT nationallicence pfNMT nationallicence N-myristoyltransferase nationallicence Malaria nationallicence Plasmodium falciparum nationallicence Homology modeling nationallicence Molecular dynamics nationallicence Paul Paulomi Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut Chowdhury Abhishek Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut Talukdar Anupam Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut Choudhury Manabendra Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2586-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2586-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Paul Paulomi Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut NATIONALLICENCE 700 1- Chowdhury Abhishek Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut NATIONALLICENCE 700 1- Talukdar Anupam Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut NATIONALLICENCE 700 1- Choudhury Manabendra Bioinformatics Centre, Assam University, 788011, Silchar, Assam, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894