In - silico Investigation of Natural Compounds Derived from Aspergillus niger as Potential Therapeutic Agent against Breast Cancer -Associated Genes | ||
| Egyptian Journal of Botany | ||
| Articles in Press, Accepted Manuscript, Available Online from 18 November 2025 | ||
| Document Type: Regular issue (Original Article) | ||
| DOI: 10.21608/ejbo.2025.379580.3281 | ||
| Authors | ||
| Arej S. Al-shamer; Bayan H. Sajer* | ||
| Biology Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia | ||
| Abstract | ||
| Breast cancer, the most prevalent malignancy in women globally, is strongly influenced by hereditary factors, primarily linked to BRCA1 and BRCA2 gene mutations, along with other susceptibility genes like TP53, PTEN, STK11, and CDH1. Natural products have been vital in developing therapies for cancer and infectious diseases, aided by modern computational (in-silico) approaches to identify promising compounds. This study aimed to evaluate the anticancer potential of two natural compounds derived from Aspergillus niger, Funalenone and Aurasperone D as targeted therapies against breast cancer. In-silico analysis investigates the potential of the metabolites derived from A.niger. Key evaluations included ADME parameters (absorption, distribution, metabolism, and excretion), organ and endpoint toxicity, prediction of cell line cytotoxicity, assessment of cardiac toxicity, and drug-target interactions. The ADME parameters indicated good absorption and distribution profiles, with manageable metabolism and excretion rates. Toxicity assessments showed low organ and endpoint toxicity, suggesting a favorable safety profile. As predicted by CLC-Pred, represented as probable activity (Pa) and probable inactivity (Pi), with values ranging from 0.000 to 1.000, the two compounds demonstrated cytotoxic potential against some cancer cell lines. Funalenone exhibited cytotoxic potential against A2780cisR and HeLa carcinoma cell lines, while Aurasperone D exhibited cytotoxicity against the A2780cisR carcinoma cell line. Furthermore, Cardiac toxicity was predicted using the pred-hERG tool, and the outcome revealed that Funalenone is less hazardous to the heart than Aurasperone D for cardiovascular toxicity. Molecular docking approaches were employed to predict the binding affinity of these compounds to their target proteins. The in-silico analysis revealed that the two natural compounds from A.niger exhibit favorable pharmacological properties. This study highlights the potential of two natural compounds isolated from A.niger as promising therapeutic agents for breast cancer, and the findings of computational predictions suggest the ability of compounds as therapeutic agents against breast cancer. Further experimental validation is warranted to confirm these findings and explore their therapeutic potential. | ||
| Keywords | ||
| Aspergillus niger; ADME parameters; Cardiac toxicity; Promising compounds; Therapeutic potential | ||
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