In Silico study on the effect of Heliannuol A, B, C, D, E compounds of Sunflower (Helianthus annuus L.) on dual PI3K/mTOR (5OQ4) Enzyme

Mutiah, Roihatul and Indrawijaya, Yen Yen Ari and Dharma, Tanaya Jati and Damaiyanti, Jamilah (2021) In Silico study on the effect of Heliannuol A, B, C, D, E compounds of Sunflower (Helianthus annuus L.) on dual PI3K/mTOR (5OQ4) Enzyme. Majalah Obat Tradisional, 26 (1). pp. 71-78. ISSN 2406-9086

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Abstract

Heliannuol is a sesquiterpene that has a benzoxepine ring, oxepin. Many derivatives of benzoxepine compounds show anticancer activity by inhibiting the phosphoinositide 3-kinase (PI3K) enzyme. These enzymes play a role in cell proliferation and growth. The study aims to predict the physicochemical properties using Lipinski’s Rule of Five parameters on phosphoinositide 3- kinase (PI3K/Mtor; PDB 5OQ4) enzyme and the toxicity of Heliannuol A, B, C, D, E compounds. The process uses the pkCSM online tool. The validation of receptor 5OQ4 is done using the value parameter RMSD < 2 (Å). Protox online tool dan pkCSM online tool is employed to predict the toxicity using parameter LD50, skin sensitization, Ames toxicity, hepatotoxicity, and toxicity class. The interaction of ligan and enzyme is tested using Molegro Virtual Docker 6.0. Heliannoul A, B, C, D, E compounds fulfill Lipinski’s Rule of Five. The receptor 5OQ4 is known valid using the value of RMSD 0,923 (Å). Heliannuol A, B, C, D, E compounds inhibit Dual PI3K / mTOR enzyme less than Bimiralisib. As a result of the toxicity test of compounds Helliannouls A, B, C, E, and Bimiralisib compounds are included in class 4, while Helliannouls D compounds are included in class 5.

Item Type: Journal Article
Keywords: in-silico; Heliannuols; PI3K/mTOR; glioblastoma
Subjects: 11 MEDICAL AND HEALTH SCIENCES > 1112 Oncology and Carcinogenesis > 111204 Cancer Therapy (excl. Chemotherapy and Radiation Therapy)
11 MEDICAL AND HEALTH SCIENCES > 1112 Oncology and Carcinogenesis > 111207 Molecular Targets
Divisions: Faculty of Medical and Health Sciences > Department of Medical Education
Depositing User: Dr. M.Kes. Roihatul Muti'ah
Date Deposited: 29 Jun 2021 11:33

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