Comparative modeling of 3-oxoacyl-acyl-carrier protein synthase I/II in Plasmodium falciparum– A potent target of malaria

Plasmodium falciparum causing malaria is yet reigning against drug design community when itcomes to survival and defense. Continuous evolution and drug resistant character is foremost basis ofparasite’s versatility. 3-oxoacyl-acyl-carrier protein synthase I/II in Plasmodium falciparum is discovereddecisive in fatty acid synthesis machinery. Objectives of enzyme inhibition need structural characterizationfrom its 3D structure. In present studies molecular modeling of 3-oxoacyl-acyl-carrier protein synthase I/II isachieved using in silico comparative modeling. ICM Molsoft algorithm was adopted for comparativemodeling which provides an accurate and efficient module to build loops and side chains found non-identicalin sequence. Energy parameters fell in thermodynamically stability zone. Modeled structure revealedappreciable measures when validated. Ramachandran plot signified the present work undertaken throughconformational parameters (phi) and (psi) angles calculated from model with 83.2% residues in mostfavoured region. Further PROCHECK results confirmed acceptance of model through main and side-chainvalues. Root mean square distance of planarity found below 0.01. Beside some bad contacts, bond anglesand bond lengths confer qualitative part of work. Structure of 3-oxoacyl-acyl-carrier protein synthase I/II canbe important tool for structure based drug designing techniques to impel the search of new efficientinhibitors. Comparison of similar structures of parasite can further reveal mutational trends to study theirevolution patterns.