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Scholars International Journal of Chemistry and Material Sciences (SIJCMS)
Volume-9 | Issue-01 | 18-34
Original Research Article
Targeting STAT3 Signalling Pathway by Flavones Derivatives for Breast Cancer: Structural Based In-Silico Molecular Docking
Akansksha Verma, Jitender K Malik, Shivam Raikwar
Published : Jan. 21, 2026
DOI : https://doi.org/10.36348/sijcms.2026.v09i01.004
Abstract
Background: In the past decade, the median overall survival for breast cancer has improved from 11 months to a 5-year survival rate of 17.8%. This is largely feasible solely thanks to molecular oncology. The metabolic characteristics of cancer cells contrast with those of normal cells. Signal transducer and activator of transcription 3 (STAT3) is an important breast cancer-related gene, which can promote the progress of breast cancer. It has been proved in clinical and basic research that over-expressed and constitutively activated STAT3 is involved in the progress, proliferation, metastasis and chemotherapy resistance of breast cancer. Flavonoids exhibit antioxidant, antiviral, anticancer, and anti-inflammatory properties. These inexpensive pharmaceutical compounds exhibit considerable biological activities and are advantageous for various chronic conditions, including cancer. Purpose: This study aimed to assess the novel herbal STAT 3 inhibitor targeting Breast cancer through in-silico molecular docking. Method: STAT 3 was chosen as the target proteins in the current investigation. The bond was found using the Auto Dock software using a grid-based docking method. Compounds' 2D structures were generated, converted to 3D, and subsequently energetically lowered up to an arms gradient of 0.01 using the Merck Molecular Force Field (MMFF). Result: Structural based flavones derivatives (Chrysin, Apigenin, Luteolin & Scultellarein) found to be effective anti-lung cancer component and effectively binds to be target protein STAT 3 with binding energy-5.89, -5.6, -5.96 &-5.96 kcal/mol for Chrysin, Apigenin, Luteolin & Scultellarein respectively and showed potent inhibitory action on STAT 3. Conclusion: The results of the current investigation demonstrated that the chosen lead molecules had significant inhibitory effects on the target STAT 3 enzyme, consequently disrupting mitosis and genomic integrity in cancer cells. The molecular docking analysis demonstrated significant binding energy.
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