In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors
Isoliquiritigenin and oxyresveratrol are compounds that have been reported to have anticancer activities. This study aimed to predict cytotoxic activity, toxicity and physicochemical properties of the compounds isoliquiritigenin and oxyresveratrol. Prediction of physicochemical properties referred t...
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| Format: | Article |
| Language: | English |
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Indonesian Society for Cancer Chemoprevention
2019-07-01
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| Series: | ISCC (Indonesian Journal of Cancer Chemoprevention) |
| Online Access: | https://ijcc.chemoprev.org/index.php/ijcc/article/view/265 |
| _version_ | 1811232096223494144 |
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| author | Roihatul Mutiah Muhammad Fawaz Hariz Yen Yen Ari Indrawijaya Burhan Ma'arif |
| author_facet | Roihatul Mutiah Muhammad Fawaz Hariz Yen Yen Ari Indrawijaya Burhan Ma'arif |
| author_sort | Roihatul Mutiah |
| collection | DOAJ |
| description | Isoliquiritigenin and oxyresveratrol are compounds that have been reported to have anticancer activities. This study aimed to predict cytotoxic activity, toxicity and physicochemical properties of the compounds isoliquiritigenin and oxyresveratrol. Prediction of physicochemical properties referred to Lipinski rules of five using the pkCSM online tool. Prediction of compounds toxicity using Protox II online tool while ligand interaction with receptors using Molegro Virtual Docker (MVD). Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) (PDB: 2RL5) and B Cell Lymphoma BCL-2 (PDB: 4AQ3) were used as target cancer receptor proteins. In silico predictive results showed that oxyresveratrol and isoliquiritigenin complied with Lipinski rules of five, predictive values of LD50 between 500-2000 mg/kg respectively 1560 mg/kg and 1048 mg/kg. The docking result was in the form of bound energy described by Rerank Score (RS). A compound having a small RS value was predicted to have greater activity. RS of oxyresveratrol on 2RL5: -73.0413 and 4AQ3: -87.9985, while isoliquiritigenin on 2RL5: -68.0282 and 4AQ3: -78.5041. The cytotoxic activity of oxyresveratrol was also shown by hydrogen bonds in active amino acids (2RL5: Cys 919 in 4AQ3: Tyr 67). From docking results of both compounds, oxyreveratrol had greater activity than isoliquiritigenin to both target cancer receptor proteins and complied Lipinski rules of five and have a low toxicity.
Keywords: cytotoxicity, toxicity, isoliquiritigenin, oxyresveratrol, in silico. |
| first_indexed | 2024-04-12T10:57:39Z |
| format | Article |
| id | doaj.art-32587d7fb6744c60a64e07ed7e68d4d0 |
| institution | Directory Open Access Journal |
| issn | 2088-0197 2355-8989 |
| language | English |
| last_indexed | 2024-04-12T10:57:39Z |
| publishDate | 2019-07-01 |
| publisher | Indonesian Society for Cancer Chemoprevention |
| record_format | Article |
| series | ISCC (Indonesian Journal of Cancer Chemoprevention) |
| spelling | doaj.art-32587d7fb6744c60a64e07ed7e68d4d02022-12-22T03:36:03ZengIndonesian Society for Cancer ChemopreventionISCC (Indonesian Journal of Cancer Chemoprevention)2088-01972355-89892019-07-01102515910.14499/indonesianjcanchemoprev10iss2pp51-59180In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 ReceptorsRoihatul Mutiah0Muhammad Fawaz Hariz1Yen Yen Ari Indrawijaya2Burhan Ma'arif3Departement Pharmacy, Islamic State University of MalangDepartement Pharmacy, Islamic State University of MalangDepartement Pharmacy, Islamic State University of MalangDepartement Pharmacy, Islamic State University of MalangIsoliquiritigenin and oxyresveratrol are compounds that have been reported to have anticancer activities. This study aimed to predict cytotoxic activity, toxicity and physicochemical properties of the compounds isoliquiritigenin and oxyresveratrol. Prediction of physicochemical properties referred to Lipinski rules of five using the pkCSM online tool. Prediction of compounds toxicity using Protox II online tool while ligand interaction with receptors using Molegro Virtual Docker (MVD). Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) (PDB: 2RL5) and B Cell Lymphoma BCL-2 (PDB: 4AQ3) were used as target cancer receptor proteins. In silico predictive results showed that oxyresveratrol and isoliquiritigenin complied with Lipinski rules of five, predictive values of LD50 between 500-2000 mg/kg respectively 1560 mg/kg and 1048 mg/kg. The docking result was in the form of bound energy described by Rerank Score (RS). A compound having a small RS value was predicted to have greater activity. RS of oxyresveratrol on 2RL5: -73.0413 and 4AQ3: -87.9985, while isoliquiritigenin on 2RL5: -68.0282 and 4AQ3: -78.5041. The cytotoxic activity of oxyresveratrol was also shown by hydrogen bonds in active amino acids (2RL5: Cys 919 in 4AQ3: Tyr 67). From docking results of both compounds, oxyreveratrol had greater activity than isoliquiritigenin to both target cancer receptor proteins and complied Lipinski rules of five and have a low toxicity. Keywords: cytotoxicity, toxicity, isoliquiritigenin, oxyresveratrol, in silico.https://ijcc.chemoprev.org/index.php/ijcc/article/view/265 |
| spellingShingle | Roihatul Mutiah Muhammad Fawaz Hariz Yen Yen Ari Indrawijaya Burhan Ma'arif In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors ISCC (Indonesian Journal of Cancer Chemoprevention) |
| title | In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors |
| title_full | In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors |
| title_fullStr | In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors |
| title_full_unstemmed | In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors |
| title_short | In Silico Prediction of Isoliquiritigenin and Oxyresveratrol Compounds to BCL-2 dan VEGF-2 Receptors |
| title_sort | in silico prediction of isoliquiritigenin and oxyresveratrol compounds to bcl 2 dan vegf 2 receptors |
| url | https://ijcc.chemoprev.org/index.php/ijcc/article/view/265 |
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