Antimalarial Potential of Phytochemical Compounds from Garcinia atroviridis Griff ex. T. Anders Targeting Multiple Proteins of Plasmodium falciparum 3D7: An In Silico Approach

Abstract

Background: Plasmodium falciparum is a malaria-causing unicellular parasite with strain 3D7 (Pf 3D7) being the most lethal. Currently, antimalarial resistance has been reported which necessitates the development of novel antimalarial drugs to combat the spread of malaria. Garcinia atroviridis Griff. ex T. Anders contains phytochemical compounds that are useful for various activities, including targeting Pf 3D7 proteins. This study explored novel antimalarial drugs from G. atroviridis against several target proteins of Pf 3D7 in silico . Methods: Phytocompounds from G. atroviridis were selected as ligands. After retrieval from the Protein Data Bank, the protein sequence was screened using BLASTp NCBI. Molecular docking analysis was performed on PyRx to compute binding affinity and identify the chemical interactions involved. The stability of the ligand-protein complex was evaluated using dynamic molecular approaches. Results: Our findings showed that quercetin has a high binding affinity with apicoplast DNA polymerase (−8.3 kcal/mol), glutamyl-tRNA synthetase (−7.5 kcal/mol), and plasmepsin X (−7.8 kcal/mol). Kaempferol had a high binding affinity for the cytochrome c2 domain-swapped dimer (−8.4 kcal/mol). Conclusion: Collectively, quercetin and kaempferol are potential antimalarial candidates which warrant further investigation using in vitro and in vivo designs.

Keywords

• bioinformatics
• drug discovery
• malaria
• medicine
• molecular docking