Target-based in-silico screening of basil polysaccharides against different epigenetic targets responsible for breast cancer

Abstract

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.

Keywords:

• Basil polysaccharides
• breast cancer
• epigenetics
• target based in-silico screening
• molecular docking

Acknowledgments

Dr. Pawan Gupta is very much greatful to Dr. Mahendra Sharma (Director General and Vice Chancellor), Dr. Amit Patel (Executive Registrar and Pro-vice chancellor) and Dr. R. K. Patel (Pro-vicechancellor), Ganpat University, Meshana, India for providing their consistant support for the studies. Ms. Nancy Bhura and Dr. Jeena Gupta are very grateful to Mrs. Rashmi Mittal, worthy pro-chancellor, Lovely Professional University, Phagwara, for providing the necessary equipment to carry to this work. Authors are very much thankful to www.BioRender.com for providing support in creation of Fig. 1.

Author contributions

Nancy Bhura has performed the studies. Dr. Pawan Gupta has designed and monitored the whole studies. Dr. Pawan and Nancy have analyzed the results and wrote the complete manuscript. Dr. Jeena has reviewed the manuscript.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

Dr. Pawan Gupta is very thankful to the DST-SERB for providing the TARE grant from 2019 to 2022 (Ref. No.: TAR/2019/260).