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 it comes to survival and defense. Continuous evolution and drug resistant character is foremost basis of parasite's versatility. 3-oxoacyl-acyl-carrier protein synthase I/II in Plasmodium falciparum is discovered decisive in fatty acid synthesis machinery. Objectives of enzyme inhibition need structural characterization from its 3D structure. In present studies molecular modeling of 3-oxoacyl-acyl-carrier protein synthase I/II is achieved using in silico comparative modeling. ICM Molsoft algorithm was adopted for comparative modeling which provides an accurate and efficient module to build loops and side chains found non-identical in sequence. Energy parameters fell in thermodynamically stability zone. Modeled structure revealed appreciable measures when validated. Ramachandran plot signified the present work undertaken through conformational parameters � (phi) and � (psi) angles calculated from model with 83.2% residues in most favoured region. Further PROCHECK results confirmed acceptance of model through main and side-chain values. Root mean square distance of planarity found below 0.01. Beside some bad contacts, bond angles and bond lengths confer qualitative part of work. Structure of 3-oxoacyl-acyl-carrier protein synthase I/II can be important tool for structure based drug designing techniques to impel the search of new efficient inhibitors. Comparison of similar structures of parasite can further reveal mutational trends to study their evolution patterns. Keywords - Comparative modeling, Fatty acid synthesis, ICM Molsoft, PROCHECK