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

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.