Dewi, Tanaya Jati Dharma, Lutfi, Indra Dwi, Wafi, Abdul and Soranda, Rizky Febrian (2025) In Silico Study of Potential Anti-cancer Secondary Metabolites of Beligo Plants (Benincasa hispida) as Tyrosine Kinase Enzyme Inhibitors. Presented at International Pharmacy Ulul Albab Conference and Seminar (PLANAR) ke 4.
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Abstract
Cancer is a disease that contributes to the highest death rate in the world. One of the therapies to treat cancer
is Epidermal Growth Factor Receptor-Tyrosine Kinase Inhibitors (EGFR-TKIs) therapy, one of which is
erlotinib, whose mechanism of action is to inhibit the phosphorylation and activity of tyrosine kinase by
competing for binding to EGFR ATP. Secondary metabolite compounds in Beligo (Benincasa hispida) are
known to have the ability to inhibit carcinogenic activity and prevent malignant cell metastasis. This study
aims to predict the physicochemical activity, toxicity and anticancer activity of beligo secondary metabolite
compounds against tyrosine kinase receptors with the code 1M17. Prediction of physicochemical properties
was carried out using the SwissADME Toxicity classes were carried out using the pkCSM Online Tool and
ProTox Online Tool applications. The results of the LD50 value and toxicity class classification were
classified according to GHS. Prediction of binding affinity using the Molegro Virtual Docker application.
The research results show that the secondary metabolite compounds hispidulin, catechin, naringenin, and
quercetin in beligo have physicochemical properties that fulfill Lipinski's five laws. The predicted toxicity
class of this compound is in the class 4-5 range and meets the parameters of Ames toxicity and hepatoxicity.
The secondary metabolite compounds hispidulin, catechin, naringenin, and quercetin in beligo are predicted
to have potential as tyrosine kinase inhibitors and have Rerank score values respectively: -79,424, -77,663,
- 80,153, and -84,423. This compound also has steric bonds and hydrogen bonds that are similar to erlotinib
from the same amino acid.
| Item Type: | Conference (Paper) |
|---|---|
| Keywords: | Keyword: Tyrosine Kinase, Molecular Docking, Benincasa hispida, Cancer |
| Subjects: | 11 MEDICAL AND HEALTH SCIENCES > 1115 Pharmacology and Pharmaceutical Sciences > 111504 Pharmaceutical Sciences |
| Divisions: | Faculty of Medical and Health Sciences > Department of Pharmacy |
| Depositing User: | Tanaya Jati Dharma Dewi |
| Date Deposited: | 22 Jul 2026 10:52 |
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