Title

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

Authors

Karthikeyan Kalimuthu Ayyakkalai Marikkannu^1,* & Sasireka Ganesan²

Affiliation

¹Department of Zoology, N.M.S.S.Vellaichamy Nadar College, Madurai-625019, Tamil Nadu, India; ²Department of Zoology, Sri Meenakshi Government Arts College for Women, Madurai-625002, Tamil Nadu, India;

Email

Dr. K. A. M. Karthikeyan - Email: karthikeyankam52@gmail.com; ^*Corresponding author

Article Type

Research Article

Date

Received July 7, 2021; Revised August 30, 2021; Accepted August 30, 2021, Published August 31, 2021

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.

Keywords

C. inerme extract; GC-MS analysis; Molecular docking; ADME properties.

Citation

Marikkannu & Ganesan, Bioinformation 17(8): 767-771 (2021)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.