Berberine: A Potential Inhibitor of Dihydrofolate Reductase- Thymidylate Synthase (DHFR-TS) for Malaria

Yohanes Bare, Dewi Ratih Tirto Sari, Angeliana Desimaris Nita, Maximus M Taek

Abstract


The goal of this study was to genetically link natural materials derived from Tinospora crispa L with Berberine to dihydrofolate reductase-thymidylate synthase (DHFR-TS). Method: The ligand berberine (CID: 2353) was obtained from Pubchem, while the protein DHFR-TS (PDB ID 2bl9) was obtained from Protein Data Bank. The ligands and proteins interacted with HEX 8.0.0.0 and were visualized with Discovery Studio. The researchers discovered a positive interaction between berberine and DHFR-TS, observed at four amino acid residues that bind to the protein TYR125, ILE121, LEU45, and MET54. Van der Waals interactions, hydrogen bonds, Pi-Sulfur, Pi-Alkyl, and Pi-Stalked interactions all contribute to strength and stability. In conclusion, berberine has the potential to act as a DHFR-TS inhibitor and thus prevent malaria.

ABSTRAK: Tujuan penelitian ini adalah memanfaatkan bahan alam yang berasal dari Tinospora crispa L dengan kandungan utama Berberin dengan dihydrofolate reductase-thymidylate synthase (DHFR-TS) secara genetik. Metode, Ligan berberin (CID: 2353 ) diperoleh dari Pubchem sedangkan protein DHFR-TS (PDB ID 2bl9) diperoleh dari Protein Data Bank, ligan dan protein diinteraksikan menggunakan HEX 8.0.0.0 dan divisualisasikan menggunakan discovery studio. Ditemukan interaksi positif antara berberin dan DHFR-TS yang menunjukkan interaksi pada empat residu asam amino yang berikatan dengan protein. Mereka adalah TYR125, ILE121, LEU45 dan MET54. Beberapa interaksi yang dilakukan Van der Waals, ikatan hidrogen, Pi-Sulfur, Pi-Alkyl dan Pi-Stalked juga memberikan dukungan dalam rangka meningkatkan kekuatan dan stabilisasi. Kesimpulannya, berberin memiliki potensi fungsi sebagai penghambat DHFR-TS dan mengarah pada malaria.


Keywords


Berberine; DHFR-TS; Malaria; Tinospora crispa L

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References


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DOI: http://dx.doi.org/10.24042/biosfer.v13i1.11145

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