Studi In Silico Senyawa Galangin Lengkuas (Alpinia galanga) Sebagai Antikanker Terhadap Kanker Payudara

Abstract

Breast Cancer is a malignant tumor that can attack the breast tissue with signs and symptoms caused by the presence of a mass in the breast or a lump that causes cells and breast tissue to change shape to become abnormal and multiply uncontrollably due to damage to deoxyribose nucleic acid (DNA). Galangal (Alpinia galanga) pharmacologically has potential as a drug, one of which is as an anticancer, namely breast cancer as an inhibitor of tumor growth in vitro. Galangal has the potential to be used as a co-chemotherapeutic agent by inducing aging which is correlated with an increase in intracellular ROS towards breast cancer metastases. The content of secondary metabolites, one of which is flavonoid derivative galangin, which has therapeutic activity as an anticancer of the breast. Therefore, it is necessary to do virtual screening using in silico molecular docking method on galangal compounds in Galangal (Alpinia galanga) as an initial step in determining the effectiveness of breast anticancer therapy by predicting binding energy (ΔG) binding, and amino acid residue interactions. The safety and effectiveness of drug candidates (DrugScan) were evaluated using parameters from Lipinski’s Rule of Five. The results showed that the binding energy of the native ligand with HER-2 protein wa -8.87 kcal/mol and galangin compound with HER-2 protein was -7.79 kcal/mol. Amino acid residues play an important role in HER-2 activity, galangin test has hydrogen bonds to amino acid residues from HER-2 proteins, namely (ASP: 863) and (MET A: 801). Test compounds on all components have values with criteria meeting the requirements Lipinski’s which showed that the solubility and toxicity were not a problem and for the evaluation of ADME or pharmacokinetic properties based on the values of CaCO₂ cells Permeability and HIA absorption of 94.681%, the results of both of the galangin compounds met the parameters indicating that the penetration strength of galangin compounds in penetrating the fat wall was good and absorption value in the intestines so that the galangin compounds were good for absorption in the intestines