## 4 Discussion  
CDC25 phosphatases are rate-limiting in tumorigenesis, and are overexpressed in a variety of human cancers, including breast cancer [34]. CDC25A and CDC25B have also been used as molecular targets in breast cancer treatments [25; 35]. Primary breast tumors overexpressed Cdc25A, which correlated with increased levels of cyclin-dependent kinase 2 (Cdk2) enzymatic activity, suggesting that both Cdc25A and Cdk2 are suitable therapeutic targets in early-stage breast cancer [36]. The inhibition of CDC25 alone or in combination with other drugs was also proposed as a therapeutic treatment for triple-negative breast cancer by one recent study [37]. The in-silico protein target prediction report suggested Tyrosyl-DNA phosphodiesterase 1 (TDP1; unipotent ID: Q9 NUW8) as a putative target for the second major molecule (1,2-benzenedicarboxylic acid). TDP1 has been reported to be up-regulated in more than 90% of breast tumors tissues by screening tumor tissue arrays; moreover, inhibition of TDP1 has been suggested as an effective combination therapy for breast cancer with campothetic [38]. 2-Tridecen-1-ol was identified as one of the major constituents present in the MeOH extracts of shoots of _M. sinaica._ 2-Tridecen-1-ol has been reported to be present in the crude extract of other medicinal plants such as _Cadaba fraticosa_ (L) _Druce_[39] and _Rumex hastatus_\(D\). [40]. In order to search for the mechanism of action, we ask the question of how the crude extract of the shoots of _M. sinaica_ exerted its anticancer activity in breast cancer cells. The putative protein targets for the active molecules present in the extract were investigated by in silico studies. The online protein target prediction tool [41] was used to identify which proteins might be the target binder for the three major compounds present in the crude extracts of the shoots of _M. sinaica._ The Swiss protein prediction investigation has revealed that M-phase inducer phosphatases 1 and 2 (CDC25A  
Figure 4: Molecular docking (**A-i**). The mode of interaction of compound 2-tridecen-1-ol in the ac-tive region of CDC25B (**A-ii**). The ligand 2-tridecen-1-ol (green colored) (**B-i**) and the important residues in the active site of the enzyme are presented by a tube model (**B-ii**). and CDC25B) are specific protein targets of 2-tridecen-1-ol. Moreover, the molecular docking simulations also showed that molecule 2-tridecen-1-ol could fit within the active site of both phosphatases with the lowest binding energy of \(-4.2\) and \(-4.4\) kcal/mol for CDC25A and CDC25B, respectively. The ligand (2-tridecen-1-ol) interacted at the hydrophobic region of the protein residues: Leu398, Cys484, Arg485, Arg488, and Met405, which were involved in the protein-ligand complex formation. The same region was reported as an active binding site for the inhibitory activity of these enzymes by other molecular docking studies [26; 42]. The anticancer activity of crude extracts from various plants of genus _Moricandia_ have been reported previously. The aerial parts and roots of _Moricandia nitens_ exhibited significant cytotoxicity against human colon (HCT) and liver (HepG2) cancer cell lines, with IC50 values in the micro-malor range [43]. The anticancer activity of _Moricandia nitens_ against human chronic myelogenous leukemia cell line K562 and chloroform extract of _Moricandia arensis_ in B16-F0 melanoma cells has been reported [23; 44]. _M. sinaica_ is a herbaceous plant that is native to Saudi Arabia and Pakistan [45]. However, its biological properties and anticancer potential are largely unexplored. The suppression of tumor cell proliferation by certain medicinal and dietary plants has previously been attributed to the presence of phenols and flavonoids [46; 47]. The cytotoxic effects of methanol leaf extract of _Moricandia arensis_ in colorectal cancer cells has also been demonstrated to be related to the antioxidant activity of phenol and flavonoids [12; 13].