National Academy of Agricultural Sciences (NAAS)
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PRINT ISSN : 2319-7692
Online ISSN : 2319-7706 Issues : 12 per year Publisher : Excellent Publishers Email : editorijcmas@gmail.com / submit@ijcmas.com Editor-in-chief: Dr.M.Prakash Index Copernicus ICV 2018: 95.39 NAAS RATING 2020: 5.38 |
Malaria is one of the killer diseases posing serious threat across the globe. Managing malaria has become a big challenge due to the drug resistance. Now considering the global trend, there is an immense need to discover novel antimalarial drug. There is variety of routes available, in that especially, computer aided molecular drug discovery is one of the successful emerging platform to develop drug molecules. Vivax malaria is the one area which is not addressed in depth at the global level due to the lack of attention towards the severity and relapse patterns of the disease. N- Myristoyl transferase is one of the iconic molecular drug targets in protozoans and also recently validated as significant target for Plasmodium vivax. Nucleus of the study is to discover obvious and selective NMT inhibitor by constructing a pharmacophore model, atom based 3D-QSAR using thirty two known NMT small molecule inhibitors. Our effort was to construct a five point pharmacophore model with three hydrogen bond acceptor (A), one hydrophobic group (H), and one aromatic ring (R) so that they are more biologically responsive. Followed by that, attempt to build robust 3D-QSAR model yielded significant values such as regression R2 (0.9311) and correlation co-efficient Q2 (0.7909) which further highlights that we have identified the best -in -class QSAR model. Resultant best model was employed as a 3D query to screen against large chemical database, Zinc in order to find new scaffolds. Docking studies of the newly identified scaffolds revealed five new hit molecules possessing unique ability to interact with NMT. It further warrants that the identified molecules could be taken further to assess its efficacy under in vitro and in vivo conditions. Above all, this study may serve as a new horizon in the antimalarial drug discovery.
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