MOLECULAR DOCKING AND PHARMACOKINETIC EVALUATION OF NANOHERBAL SENDUDUK BULU (MICONIA CRENATA (VAHL.) MICHELANG.) COMPOUNDS AS AKT1 INHIBITORS

DINA KHAIRANI; SYAFRUDDIN ILYAS; DINI PRASTYO WATI

doi:10.22159/ijap.2025v17i2.52932

Authors

DINA KHAIRANI Study Program of Biology, Faculty of Mathematics and Natural Sciences, Universitas Sumatera Utara, Jl. Bioteknologi No. 1 Medan-20155, Indonesia https://orcid.org/0009-0005-5489-7559
SYAFRUDDIN ILYAS Study Program of Biology, Faculty of Mathematics and Natural Sciences, Universitas Sumatera Utara, Jl. Bioteknologi No. 1 Medan-20155, Indonesia https://orcid.org/0000-0003-2760-2901
DINI PRASTYO WATI Study Program of Biology, Faculty of Mathematics and Natural Sciences, Universitas Sumatera Utara, Jl. Bioteknologi No. 1 Medan-20155, Indonesia https://orcid.org/0009-0006-0118-8609

DOI:

https://doi.org/10.22159/ijap.2025v17i2.52932

Keywords:

AKT1 inhibition, Breast cancer, Insilico analysis, Miconia crenata, Molecular docking, Nanoherbal

Abstract

Objective: This study seeks to investigate the potential of 36 nanoherbal compounds extracted from senduduk bulu (Miconia crenata (Vahl) Michelang.) as inhibitors of v-akt murine thymoma viral oncogene homolog 1 (AKT1) using molecular docking techniques, pharmacokinetic analysis, safety evaluation, and bioactivity assessment.

Methods: Senduduk bulu leaves were nanoparticle-processed and analyzed via Gas Chromatography-Mass Spectrometry (GC-MS). Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles and biological activities were predicted, and molecular docking assessed compound interactions with AKT1 using borussertib as a reference.

Results: Findings indicate that 20 out of 36 compounds meet the criteria as drug candidates, demonstrating favorable interactions with the AKT1 protein, although their affinity did not surpass that of the positive control, borussertib. Several compounds exhibited high oral bioavailability, showed no interaction with the liver enzyme Cytochrome P450 2D6 (CYP2D6), and did not inhibit the Organic cation transporter 2 (OCT2) protein in the kidneys. In terms of toxicity, these compounds displayed a range of effects, from non-hazardous to hazardous, with some potentially posing risks of hepatotoxicity, carcinogenicity, and mutagenicity.

Conclusion: This research highlights the potential of nanoherbal senduduk bulu in cancer therapy development; however, further validation through in vitro and in vivo studies is necessary to comprehensively ensure their efficacy and safety.

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