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Bawon Triatmoko
Fakultas Farmasi Universitas Jember
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Journal : nusantara science and technology proceedings

 1 
Molecular Docking Analysis of Anti-malarial Compounds as Plasmepsin IV Inhibitor from Targeted Indonesian Medicinal Plants Arthur Hariyanto Prakoso; Muhammad Habiburrohman; Wilda Nur Rohmatillah; Bawon Triatmoko; Ari Satia Nugraha
Nusantara Science and Technology Proceedings International Conference on Life Sciences and Biotechnology (ICOLIB)
Publisher : Future Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/nstp.2021.0801

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).
Ethnopharmacology and Computer-Aided Tandem Protocol to Search for Antimalarial Agents from Indonesian Medicinal Plants: HAP Inhibitor Adinda Kusuma Pertiwi; Muhammad Habiburrohman; Yoshinta Debby; Bawon Triatmoko; Ari Satia Nugraha
Nusantara Science and Technology Proceedings International Conference on Life Sciences and Biotechnology (ICOLIB)
Publisher : Future Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/nstp.2021.0802

Abstract

The anti-malarial potency of Indonesian medicinal plants was evaluated through computational study. From 43 Indonesian medicinal plants, 238 previously reported compounds were carefully docked into HAP (histo-aspartic protease) with codename 3FNT in which the enzyme plays an important catalytic role in Plasmodium falciparum innate metabolism. Exhaustive docking experiments produced 6 best hits molecules including AM210 (4-hydroxy- 3-methoxy strychnine), AM213 (protostrychnine), and AM216 (pseudostrychnine) which have less free energy compared to HAP native ligand, 1,2-ethanediol. This study revealed the potency of Strychnos nux-vomica L. as a source for antimalaria and support its traditional claims.
The Virtual Screening to Search Proplasmepsin II Inhibitor from Indonesian Medicinal Plant Phytochemicals: Anti-Malaria Muhammad Habiburrohman; Wilda Nur Rohmatilah; Arthur Hariyanto Prakoso; Bawon Triatmoko; Ari Satia Nugraha
Nusantara Science and Technology Proceedings International Conference on Life Sciences and Biotechnology (ICOLIB)
Publisher : Future Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/nstp.2021.0804

Abstract

The indigenous people of Indonesia have used medicinal plants to survive infectious diseases, including malaria. The knowledge has been passed through the generation and a limited number of the plants have been studied properly. Malaria infection has been an endemic and complicated problem in the archipelago where drug-resistant cases worsen the situation. Natural product study without pharmacological information has been a drawback to the development of natural-based antimalarial. Computational chemistry protocol gives lower cost facilitation to later a conventional in vitro bioassay. In this study, virtual screening was deployed to find a Proplasmepsin II enzyme inhibitor, in which the enzyme plays an important in this parasite metabolism. The enzyme (1PFZ) was collected from the PDB database followed by docking validation before exhaustive docking calculation of 238 compounds from 43 Indonesian medicinal plants. The docking protocol was valid as indicated by rmsd value of 1.275 Å. One top hit molecule, AM56, was gained with its free energy of binding value of 10.8 kcal/mol which is better than the interaction of the native ligand, propane-1,2,3-Triol, with the free energy of binding ( G) score of 3.9 kcal/mol. AM56 was a secondary metabolite of Borassus flabellifer and its anti-plasmodium was previously studied. However, the mechanism of action of AM56 was never been reported. This study was able to discover a molecular scaffold of proplasmepsin II enzyme inhibitor and can be used as a pathway to QSAR study of AM56 semi-synthetic derivatives.
Virtual Screening the Interaction of Various Compound from Indonesian Plants with the HGXPRT Enzyme to Find a Novel Antimalarial Drug Wilda Nur Rohmatillah; Naura Bathari Winarto; Arthur Hariyanto Prakoso; Bawon Triatmoko; Ari Satia Nugraha
Nusantara Science and Technology Proceedings International Conference on Life Sciences and Biotechnology (ICOLIB)
Publisher : Future Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/nstp.2021.0805

Abstract

Medicinal plants have been a notable source for antimalarial agents. This study was aimed to investigate the antimalarial potency of Indonesian medicinal plants used traditionally in malarial fever therapy. A total of 238 compounds derived from 43 plants traditionally used to alleviate malarial fever were collected and loaded into molecular docking protocol. The compounds were screened against Hypoxanthine-Guanine-XanthinePhosphoribosyltransferase (HGXPRT, 3OZF) using the AutoDock Vina software 1.1.2. The compound is important for the purine synthesis of the parasite. The experiment resulted in AM125 (20-isoveratramine) from Cyanthillium patulum to possess the highest affinity with free energy (?G)-11 kcal/mol, which is better than HGXPRT native ligands (-6.4kcal/mol). This suggested Cyanthillium patulum was a potential source for antimalarial agents in which its constituents, 20-isoveratramine might responsible for the claims.
In Silico Study of Histo-aspartic Protease (HAP) Inhibitor from Indonesian Medicinal Plants: Anti-malarial Discovery Dinar Mutia Rani; Muhammad Habiburrohman; Yoshinta Debby; Bawon Triatmoko; Ari Satia Nugraha
Nusantara Science and Technology Proceedings International Conference on Life Sciences and Biotechnology (ICOLIB)
Publisher : Future Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/nstp.2021.0803

Abstract

Malaria is an infectious disease caused by Plasmodium sp with the highest clinical incidence of 12.07% in Indonesia. New anti-malaria compounds are needed to replace antimalarial drugs that are already resistant nowadays. One of the efforts to find a new anti-malaria drug is through research on traditional medicinal plants used by Indonesian tribes from the ethnopharmacology database. In silico studies provide saving solutions in the process of computer-aided drug design. Histo-aspartic protease (HAP) is essential for the growth of Plasmodium falciparum and has been validated as an antimalarial drug target. Therefore, molecular docking was used to provide new insights into the development of drugs by targeting HAP protease. There are 238 compounds from 43 medicinal plants used as targeting ligand in this study prepared by Autodock Vina for an automated docking tool. The comprehensive docking protocol was valid showed by the RMSD value of 1,275 Å. The result obtained that AM50 (borrasosides A) from Borassus flabellifer was found to have the least affinity score of -10.1 kcal/mol higher compared to the native ligand. In conclusion, we are assuming that the mechanism of borrasosides A compound might get involved with HAP. Further protocols are required to prove the HAP inhibition towards Plasmodium falciparum.
Co-Authors Achmad Syarifudin Noor Adinda Kusuma Pertiwi Afif Rifqie Maulana Afrian Rosyadi Agustinus Yuswanto Amrina Rosyada Fajriyanti Ari Satia Nugraha Arthur Hariyanto Prakoso Arthur Hariyanto Prakoso Arthur Hariyanto Prakoso Asia Asia Dewi Dianasari Dewi Dianasari Dianasari, Dewi Dinar Mutia Rani Dita Isnaini Prabawati Dwi Nurahmanto Dwi Nurahmanto Endah Puspitasari Fauzia Ken Nasititi Fawwas Batio Putra Pamungkas Gani Asri Muharam Huda Almuttaqin Ifan Arif Maulana Indah Yulia Ningsih Ita Husnul Chotimah Mariatul Kibthiyyah Marsalita Irine Prabandari Mochammad Amrun Hidayat Muhammad Habiburrohman Muhammad Habiburrohman Muhammad Habiburrohman Muhammad Zainul Arifin Nafa Rosyida Zanuba Nasititi, Fauzia Ken Naura Bathari Winarto Nimas Ayu Amanda Putri Nuri Nuri Nuri Nuri Nuri Nuri Saeful Akhmad Tauladani Savitri, Ganevi Resta Triana Hertiani Wilda Nur Rohmatilah Wilda Nur Rohmatillah Wilda Nur Rohmatillah Yoshinta Debby Ziyan Nihlatul Millah