Identification of phytochemicals from Tundub Capparis decidua (Forssk) Edgew seed oil as potential anticancer agents using gas chromatography-mass spectroscopy analysis, molecular docking, and molecular dynamics studies

Natural products are an important source of anticancer agents. Early efforts to find an-ticancer therapies from natural products have largely focused on molecules with cyto-toxicity potential. Capparis decidua is a plant with economic, nutritional, and pharma-ceutical importance. The purpose of this study was to study phytochemical aspects us-ing gas chromatography-mass spectrometry (GC-MS) analysis and computational studies to evaluate the anticancer activity of C. decidua seed oil. GC-MS analysis of the oil re-vealed the presence of 26 compounds. The three main compounds were 11-Octadecenoic acid, methyl ester (25%), hexadecanoic acid, methyl ester (17.43%), 9-octadecenoic acid (Z)-, methyl ester (16.86%). Computational studies have shown that ten compounds have a good binding affinity for Mcl-1, a protein widely expressed in various cancer cells. These com-pounds have good docking scores with the highest values for the compounds CID530340, CID5284421, and CID8201. In addition, MM-GBSA binding free energy was in the range of -43.09 to -62.2 kcal/mol. These compounds showed acceptable lipophilicity (QPlogPo/w), high water solubility (QPlogS), excellent cell permeability (QPPMDCK and QPPCaco), good CNS penetration (QPlogBB), and excellent oral absorption. Furthermore, the stability of the three best compounds was investigated using molecular dynamics simulations over 100 ns. Finally, C. decidua oil is rich in unsaturated fatty acids with established molecular evidence supporting its anticancer potential.(c) 2022 The Author(s). Published by Elsevier B.V. on behalf of African Institute of Mathematical Sciences / Next Einstein Initiative. This is an open access article under the CC BY-NC-ND license ( http://creativecommons.org/licenses/by-nc-nd/4.0/ )