Bibliographic Details
| Title: |
In-silico TOXICITY PREDICTION OF PHENOLIC COMPOUNDS OF Artemisia annua AS ANTICANCER DRUG CANDIDATE. |
| Authors: |
Sari, Bina Lohita, Julaeha, Euis, Rahayu, Dien Puji, Nur Fitriana, Siti Annisa |
| Source: |
Rasayan Journal of Chemistry; Oct-Dec2024, Vol. 17 Issue 4, p1871-1877, 7p |
| Subject Terms: |
ARTEMISIA annua, PHENOLS, HYDROGEN bonding, MOLECULAR weights, THERAPEUTICS |
| Abstract: |
Artemisia annua (A. annua) is a yearly plant that belongs to the Asteraceae family, exhibiting diverse biological activities, such as antipyretic and haemostatic, as well as known for its potential in disease prevention and treatment. The plant contains multiple compounds with proven anticancer properties, which have been proven by both preclinical and clinical studies conducted to validate the anticancer activity. As a result, this study was carried out to assess the prediction of mutagenicity, carcinogenicity, hepatotoxicity, and overall toxicity of phenolic compounds in A. annua using in silico methods. The test processes were carried out using Protox II, Vega QSAR software, and the pkCSM website for analysis. The physicochemical properties of the active compounds were evaluated using Lipinski's Rule of Five, including factors like LogP, molecular weight (MW), number of hydrogen bond donors (HBDs), hydrogen bond acceptors (HBAs), rotatable bonds (ROTB), and topological surface area (TPSA). From thirty-six compounds, there were twenty-nine compounds that met the Lipinski requirement and were predicted not hepatotoxic. About nineteen compounds act as mutagenic and carcinogenic. The prediction results for acute oral toxicity were three compounds, namely quercetin (the most toxic) with an LD50 value of 159 mg/kg (classified as toxic if swallowed), isofraxidin and esculetin were 423 and 945 mg/kg, respectively classified as harmful effects if swallowed. From this study, isofraxidin and esculetin are safer than quercetin and have potential cancer treatments. [ABSTRACT FROM AUTHOR] |
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| Database: |
Complementary Index |
