Nusantara Science and Technology Proceedings
International Conference on Life Sciences and Biotechnology (ICOLIB)

Molecular Docking Analysis of Anti-malarial Compounds as Plasmepsin IV Inhibitor from Targeted Indonesian Medicinal Plants

Arthur Hariyanto Prakoso (Drug Utilization and Discovery Research Group, Faculty of Pharmacy, University of Jember, Jember, Indonesia 68121)
Muhammad Habiburrohman (Drug Utilization and Discovery Research Group, Faculty of Pharmacy, University of Jember, Jember, Indonesia 68121)
Wilda Nur Rohmatillah (Drug Utilization and Discovery Research Group, Faculty of Pharmacy, University of Jember, Jember, Indonesia 68121)
Bawon Triatmoko (Drug Utilization and Discovery Research Group, Faculty of Pharmacy, University of Jember, Jember, Indonesia 68121)
Ari Satia Nugraha (Drug Utilization and Discovery Research Group, Faculty of Pharmacy, University of Jember, Jember, Indonesia 68121)

Article Info

Publish Date
09 Mar 2021

Abstract

Malaria is one of the major causes of death in tropical and sub-tropical countries, caused by the infection of the protozoan parasite (Plasmodium falciparum, Plasmodium vivax, Plasmodium malariae, and Plasmodium knowlesi). As the prevalence of parasite drug-resistant strains increasing, alternative medicine to eliminate malaria is needed. In this study, a molecular docking protocol was employed to predict and select natural compounds from Indonesian medicinal plants as an antimalarial drug candidate. The docking protocol was validated by the RMSD value of crystal versus docking calculation. From 43 species of plants, 238 total compounds were collected and docked into Plasmepsin IV (PMIV) enzyme which plays a role in the nutrition uptake of Plasmodium in human blood circulation. This enzyme was collected from a protein database with codename 5I70. The protocol was produced an acceptable RMSD value of 1.435 ?. The docking experiment resulted in AM202 (Cassiamin B) from Cassia siamea as the best potent Plasmepsin IV inhibitor. This compound has the potential candidate for future anti-malarial drugs. Cassiamin B had an affinity value of -11.2 kcal/mol which was higher than PMIV’s native ligand (-3.8 kcal/mol).

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Journal Info
Nusantara Science and Technology Proceedings
Website

Abbrev

nuscientech

Publisher

Future Science

Subject

Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Economics, Econometrics & Finance Engineering Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Medicine & Pharmacology

Description

NST Proceeding supports regional research communities to globalise their findings in Science and Technology by providing an open access, online platform in line with international publishing standards and indexing scholarly conference proceedings. The current emphasis of the NST Proceeding includes ...