Molecular docking and GC-MS data for the inhibition of RAD51 expression by a compound from Clerodendrum inerme L.

Sasireka Ganesan

doi:10.6026/97320630017767

Abstract

Screening of potential inhibitors for RAD51 from petroleum ether extract of Clerodendrum inerme L. (C.inerme) is of interest. Presence of phytocompounds was identified using GC-MS analysis. Molecular docking and ADME properties were calculated for potential inhibitors for RAD51. A total of 25 phytocompounds were extracted from the petroleum ether extract of C.inerme. The compound 1,2,4-Trimethyl-3-nitrobicyclo [3.3.1]nonan-9-one shows binding features with the cancer target protein RAD51 similar to the FDA approved drug of 5-Flurouracil for further consideration in the context of pancreatic cancer drug discovery.

Highlights

Cancer is a leading cause of death worldwide and projected to continue rising with an estimate of 12 million deaths in 2030 [1]
In 2020, the American Cancer Society estimated that around 4,16,420 people will be diagnosed with pancreatic cancer and approximately 39,590 people will die of pancreatic cancer
Overexpression of RAD51 occurs in variety of cancers, which includes pancreatic cancer and is a negative prognostic marker for the survival of various cancer patients

Summary

Research Article

Molecular docking and GC-MS data for the inhibition of RAD51 expression by a compound from Clerodendrum inerme L. Declaration on Publication Ethics: The author’s state that they adhere with COPE guidelines on publishing ethics as described elsewhere at https://publicationethics.org/. The authors undertake that they are not associated with any other third party (governmental or non-governmental agencies) linking with any form of unethical issues connecting to this publication. The authors declare that they are not withholding any information that is misleading to the publisher in regard to this article. Author responsibility: The authors are responsible for the content of this article. The editorial and the publisher have taken reasonable steps to check the content of the article in accordance to publishing ethics with adequate peer reviews deposited at PUBLONS. Declaration on official E-mail: The corresponding author declares that official e-mail from their institution is not available for all authors

Background

Not docked Not docked

Results and Discussion

Conclusion: