STRUCTURE-BASED DRUG DESIGN METHOD: MOLECULAR DOCKING STUDY AND PHARMACOPHORE MODELLING OF APIGENIN AS AN ANTIMALARIAL

Objective: Uses molecular docking and pharmacophore modeling methods to examine the antimalarial activity of apigenin (API) on distinct kinds varieties P. falciparum (Pf) receptors. Methods: Using Autodock 4.0.1 ligandscout software, was conducted multiple types Pf receptors, including lactate dehydrogenase (Oxidoreductase), Enoyl-acyl carrier-protein Triose-phosphate (Isomerase), plasmepsin II (Hydroxylase). Results: The lowest free energy binding values found in two four investigations (API an enoyl-acyl carrier triose-phosphate receptors) suggested a potential effect. These were-8.06 kcal/mol and-8.76 kcal/mol, respectively. API had lower inhibitory constant dehydrogenase, carrier-protein, Triose-phosphate, receptors (44.06 µM, 1.24 376.76 nM, 57.04 respectively). In terms essential elements amino acid residue interaction, native ligand were identical (SER218 for 1LF3 receptor; LEU315, GLY110, TYR111 1NWH VAL212, LYS12, ASN233, GLY232 1O5X ILE31, PRO250, PRO246 1U4O receptor). According findings modeling, functional groups hydroxyl most important interact with residues Conclusion: considerably displays competitive potency various