Computational Study of Veronicasroside and Vicenin-2 Ethanol Extracts from Paraboea Sp Leaves as EGFR Inhibitors

Fujiati Fujiati; Joharman Joharman; Maria Ulfah; Nina Mulyani; William Luth; Andifa Anugerah Putra

doi:10.55927/fjmr.v5i1.685

Authors

Fujiati Fujiati Universitas Lambung Mangkurat
Joharman Joharman Universitas Lambung Mangkurat
Maria Ulfah Universitas Lambung Mangkurat
Nina Mulyani Universitas Lambung Mangkurat
William Luth Universitas Lambung Mangkurat
Andifa Anugerah Putra Universitas Lambung Mangkurat

DOI:

https://doi.org/10.55927/fjmr.v5i1.685

Keywords:

Molecular Docking, EFGR, Paraboea Sp, Veronicastroside, Vicenin- 2

Abstract

Paraboea sp., commonly known as limestone mistletoe, is widely distributed in the limestone mountainous region of Batulicin, South Kalimantan, and has been traditionally used by local communities as an anticancer remedy. However, scientific investigations on its secondary metabolites with potential anticancer activity remain limited. This study aimed to computationally explore the anticancer potential of secondary metabolites from Paraboea sp. leaves by evaluating their interactions with the epidermal growth factor receptor (EGFR). Molecular docking simulations were performed to predict the binding affinity and interaction stability of two selected secondary metabolites, veronicastroside and vicenin-2, against EGFR. The results revealed that both compounds exhibited favorable interactions with EGFR, with binding energies of −10.0 kcal/mol for veronicastroside and −9.0 kcal/mol for vicenin-2. The root mean square deviation (RMSD) values of the veronicastroside–EGFR and vicenin-2–EGFR complexes were 1.32 Å and 1.98 Å, respectively, indicating stable binding conformations. These findings suggest that veronicastroside, in particular, has promising potential for further development as an ethnomedicine-based supplement to support cancer health management.

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