Inhibition of Human Epidermal Growth Factor Receptor-2 (HER-2) from Pomelo (Citrus maxima) Flavonoid Compounds: an In Silico Approach
| Autor: | Roihatul Mutiah, Tanaya Jati Dharma Dewi, Arief Suryadinata, Kesimira Qonita |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Indonesian Journal of Cancer Chemoprevention. 12:148 |
| ISSN: | 2355-8989 2088-0197 |
| DOI: | 10.14499/indonesianjcanchemoprev12iss3pp148-160 |
| Popis: | Citrus maxima or pomelo is a plant that has potential as an anticancer because it contains flavonoids. One of the targets of breast anticancer receptors is the HER-2 protein. This research aims to determine the anticancer activity, the toxicity of the compound, and the prediction of physicochemical properties of flavonoids contained in Citrus maxima through in silico approach. Flavonoid compounds were screened using SwissADME with Lipinski's rule of five, Torsion, TPSA, and P-Gp Non-Substrate. Compounds that passed the screening were carried out molecular docking to the HER-2 receptor (PDB ID: 3PP0) using the Molegro Virtual Docker (MVD). The HER-2 receptor (GDP ID: 3PP0) was declared valid because it had RMSD |
| Databáze: | OpenAIRE |
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