Abstract
Fatty acid biosynthesis enzymes (Fab enzyme) are important targets for anti-malarial drug development. The present study describes the toxicity screening of designed novel analogues which inhibit FabI enzyme regulation, a protein with multifunctional property. New analogues were prepared using ChemDraw Ultra 10 Software and converted into 3D PDB structure format for binding studies with FabI (PDB ID: 4IGE). Further Lipinski's rule of FIVE and ADMET profiling for toxicity prediction has been performed on the designed analogues. The result shows that ISN-23 is potential analogue exhibiting inhibition at the active site of FabI enzyme with good binding features.
Highlights
Malaria is one of the most prominent tropical parasitic diseases [1]. It has been revealed by the World Health Organization (WHO) that around 300–500 million sensitive clinical malarial cases every year and around 1 million deaths do occur every year [1]
Medication of malaria is most and wide preference to the National Institutes of Health (NIH) and the significance approaches to the problem calls for multiple steps to tackle this world-wide problem
Results & Discussion: Results show that Isoniazid drug inhibit the fabI enzyme regulation during the erythrocytic phase of parasitic incubation
Summary
Malaria is one of the most prominent tropical parasitic diseases [1]. It has been revealed by the World Health Organization (WHO) that around 300–500 million sensitive clinical malarial cases every year and around 1 million deaths do occur every year [1]. Fatty acids are universal in nature but marine organisms, such as particular sponges, have provided a platform for some of the most interesting varieties based on structure Most of among these marine fatty acids comes from unusual biosynthetic pathways and excellent reviews have noticed in recent years as the fatty acid varied structure types present in these organisms, their main role in membranes, and their biogenesis processes [5,6,7,8]. The malaria parasite which contains apicoplast is indispensable for several vital metabolic processes for the parasite do occur at this site. Among these the main processes are isoprene biosynthesis, haem biosynthesis, and fatty acid biosynthesis take place. The properties like Human Intestinal Absorption (% HIA), Caco-2 permeability, MDCK cell Permeability, Skin Permeability, Blood Brain Barrier Penetration and Carcinogenicity all these parameters were deliberated
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