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Target-based in-silico screening of basil polysaccharides against different epigenetic targets responsible for breast
Nancy Bhura1, Pawan Gupta2,3, Jeena Gupta4
1Department of Biotechnology, School of Bioengineering and Biosciences, Lovely Professional University, Phagwara, Punjab, India.
Purpose:
Breast cancer (BC) is one of the leading types of cancer found in women. One of the causes reported for BC is improper regulation of epigenetic modifications. Various epigenetic targets such as histone deacetylases (HDAC) and histone acetyltransferases (HAT) regulate many types of cancer, including BC. Basil is known to possess anti-cancer properties; however, the role of its polysaccharides against different epigenetic targets is still not very clear. Therefore, the molecular docking method is used to find out the binding potential of the BPSs against different epigenetic targets responsible for BC.
Methods:
All the basil polysaccharides (BPSs) were screened against the diverse epigenetic targets reported for BC (HDAC1-2, 4-8, and HAT) using molecular docking studies alongwith swissADME studies to check the drug likeliness of the BPSs.
Results:
It was found that glucosamine ring, glucosamine linear, glucuronic acid linear, rhamnose linear, glucuronic acid ring, galactose ring, mannose, glucose, and xylose were exhibited consistent binding potential against the epigenetic targets (HDAC1, HDAC2, HDAC4, HDAC5, HDAC6, HDAC7, HDAC8, and HAT,) responsible for BC.
Conclusion:
This is the first report where BPSs were reported against these epigenetic targets. These studies can help to understand the underlying mechanism of BPSs used against epigenetic targets for BC. These results can be further validated experimentally to confirm their potential as a promising inhibitor against the epigenetic targets (HDAC1-2, 4-8, and HAT) having a role in BC.
Insights
Basil polysaccharides show potential in inhibiting key epigenetic targets linked to breast cancer. This study used molecular docking to identify specific polysaccharides that bind effectively to histone deacetylases (HDACs) and histone acetyltransferases (HATs), offering new avenues for breast cancer research.
Area of Science:
- Biochemistry
- Molecular Biology
- Pharmacology
Background:
- Breast cancer (BC) is a leading cancer in women, often linked to epigenetic dysregulation.
- Histone deacetylases (HDACs) and histone acetyltransferases (HATs) are critical epigenetic targets in cancer, including BC.
- Basil (Ocimum basilicum) possesses known anti-cancer properties, but its polysaccharides' effects on epigenetic targets are unclear.
Purpose of the Study:
- To investigate the binding potential of basil polysaccharides (BPSs) against key epigenetic targets implicated in breast cancer.
- To explore the molecular interactions between BPSs and specific HDACs and HATs using computational methods.
Main Methods:
- Utilized molecular docking studies to screen various BPSs against a panel of breast cancer-related epigenetic targets (HDAC1-8 and HAT).
- Conducted swissADME studies to assess the drug-likeness and pharmacokinetic properties of the BPSs.
Main Results:
- Several BPSs, including glucosamine (ring and linear), glucuronic acid (linear and ring), rhamnose (linear), galactose (ring), mannose, glucose, and xylose, demonstrated consistent binding affinity.
- These BPSs showed potential interactions with HDAC1, HDAC2, HDAC4, HDAC5, HDAC6, HDAC7, HDAC8, and HAT, all relevant to BC pathogenesis.
Conclusions:
- This study provides the first report on the binding of BPSs to these specific epigenetic targets in breast cancer.
- The findings suggest that BPSs could serve as novel inhibitors for epigenetic targets in BC, warranting further experimental validation.
- Understanding these molecular mechanisms can guide the development of new therapeutic strategies for breast cancer.
