PRELIMINARY STUDY FOR COVID-19 DRUG DISCOVERY OF 30 PHYTOCHEMICAL COMPOUNDS FROM TETRAGONULA SP. PROPOLIS AS PAK1 INHIBITOR THROUGH MOLECULAR DOCKING

SAFIRA CANDRA ASIH; MUHAMAD SAHLAN; MOHAMMAD NASIKIN

doi:10.22159/ijap.2022.v14s3.25

Authors

SAFIRA CANDRA ASIH Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Depok, 16424, Indonesia
MUHAMAD SAHLAN Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Depok, 16424, Indonesia, Research Center for Biomedical Engineering, Universitas Indonesia, Depok, 16424, Indonesia
MOHAMMAD NASIKIN Department of Chemical Engineering, Faculty of Engineering, Universitas Indonesia, Depok, 16424, Indonesia

DOI:

https://doi.org/10.22159/ijap.2022.v14s3.25

Keywords:

PAK1, Propolis, Tetragonula Sp., COVID

Abstract

Objective: This study aims to evaluate 30 phytochemical compounds from Tetragonula sp. propolis as a PAK1 inhibitor using molecular docking.

Methods: Thirty propolis compounds were initially confirmed before docking to comply with Lipinski rules. This simulation was performed against PAK1 using AutodockVina, while interaction profile visualization was conducted between the ligand and receptor through Ligplot+and PyMol.

Results: Based on the docking score, inhibition constants, and interaction profile analyses, glyurallin B, glyasperin A, and broussoflavonol F were found to be the most potent compounds used as PAK1 inhibitors. According to several literature studies, the propolis compounds were synergistic, leading to adequate collective utilization.

Conclusion: These results implicated the potentials of Tetragonula sp. propolis as a therapeutic agent against COVID-19; however, further studies are still needed.

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