Molecular docking analysis of selected natural products from Halymenia sp. and Laurencia sp. seaweeds against plasmepsins as antimalarials

Abstract

Malaria is one of the most important public health problems worldwide, with nearly half of the global population exposed to the risk of contamination. The disease is found in 91 countries, mostly in the tropics and subtropics of the planet. There are several previous research that identifies Plasmepsins as a potential target to develop novel antimalarial drugs from the malaria parasite Plasmodium that play a role in the breakdown of globin into amino acids. Given the above, it is important to find novel and effective drugs that can decrease this disease, especially from natural products such as medicine. Seaweed is a potential source of bioactive compounds to be used as antimalarials, such as species from the genera Laurencia and Halymenia. This recent study has studied the molecular docking approach to identify the potential of Halymenia sp. and Laurencia sp. against Plasmepsin by using PyRx 0.8 software. It showed that the compounds in Halymenia sp. and Laurencia sp. were able to react and inhibit the action of plasmepsin, seen from the binding affinity value, which was quite small at -4.3, this value is higher than the two bioactive compounds in seaweed, namely Stigmasterol and p-hydroxybenzaldehyde which have binding affinity values of -8.5 and 6.5, respectively. Judging from this, the compounds contained in Laurencia sp and Halymenia sp have potential as candidates for antimalarial drugs.

Mechanism of Action of Glucomannan as a Potential Therapeutic Agent for Type 2 Diabetes Mellitus Based on Network Pharmacology and Molecular Docking Simulation

“…These primary targets suggest a broad biological activity of glucomannan which is thought to be mainly involved in biological processes like cellular responses to various stimuli, transcriptional regulation, inflammatory response, regulation of apoptosis, etc. 11 Based on searches from the Open Target database, 5018 key targets were obtained for T2DM. We used Venny 2.1 software to search for slices of the T2DM key target and the key target of glucomannan to assess the effectiveness of glucomannan against T2DM.…”

“…Molecular docking is one of the most commonly used methods due to its robustness and became one of the best methods in structure-based drug design. 11 Molecular docking can predict conformation of internal small-molecule ligands suitable target binding sites with high fidelity. 27 Scoring functions are used to evaluate molecular docking systems binding energetics of predicted ligand-receptor complexes.…”

“…Binding affinity is a measure of a drug's ability to bind to a receptor, the lower the binding affinity value, the higher the affinity between the receptor and the ligand. 11 Conversely, the higher the binding affinity value, the lower the affinity between the receptor and the ligand. Similarly, the lower the binding energy obtained, the better the docking effect.…”