In Silico Docking to Explore the Coronavirus-2 ACE2 Inhibitor Potential in Brown Seaweed Padina sp. from Morotai Island, North Maluku, Indonesia

- Sundari, - Khadijah, Aras Syazili, Lia Hapsari, Abdu Mas'ud

Abstract


Efforts to explore new sources of antivirals for coronavirus-2 from abundant marine natural materials are highly encouraged. The study aimed to explore the potential compounds of brown seaweed Padina sp. from Morotai Island extracted using three solvents, i.e., n-hexane, ethyl acetate, and acetone, as an antiviral against coronavirus-2 through an entry inhibitor mechanism using bioinformatics tools. The target protein was Angiotensin-Converting Enzyme-related carboxypeptidase (ACE2) receptor. Protein structure was downloaded from PDB and prepared using Chimera. The interaction of compounds to ACE2 was predicted using AutoDock4 and AutoDockTools. MLN-4760 was used as a standard compound. Results showed that 15 selected compounds were potential as ACE2 inhibitors, resulting in negative binding energies, low inhibition constant, and varying binding modes. The conformation structure of all compounds was occupied on the ACE-2 active site. Four compounds were highly potential as ACE2 inhibitors with binding energy lower than a standard compound, comprised of Neophytadiene (diterpene); 6,9,12,15-Docosatetraenoic acid, methyl ester (fatty acid); N-Dimethylaminomethyl-tert-butyl-isopropylphosphine (alkaloid) and 8,11-Octadecadienoic acid, methyl ester (fatty acid). Ethyl acetate and acetone are suggested to be used as solvents for the extraction to produce compounds as ACE2 inhibitors, but ethyl acetate was found to be the most effective. Brown seaweed of Padina sp. is recommended to be developed as a pharmaceutical and nutraceutical preparation for COVID-19. Further in vivo and in vitro studies are suggested to confirm this study's results and provide stronger evidence.

Keywords


Molecular docking; antiviral; macroalgae; Padina; ACE-2; COVID-19

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References


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DOI: http://dx.doi.org/10.18517/ijaseit.13.6.19110

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