Cucumis sativus Linn.(Fam. Cucubitaceae) is commonly known as “Vellari” in Tamil, “Cucumber” in English and “Sakusa” in Sanskrit. Cucumis sativus fruit is shown to possess various activities such as ameliorative, hypoglycemic, hypolipidemic, carminative and ameliorative and antacid properties. It is used in Cosmetics as treatment for skin-inflammation and skin protectant. Pulp of the fruit is useful in dysentery, diarrhea, dropsy, piles and leprosy. It is also used as a liver tonic. Hepatocellular carcinoma is a metabolic disorder which is emerging as a severe problem and is a disease involving liver disorder. In the present study, six phytochemical constituents isolated and identified from the ethanol extract of the fruits of Cucumis sativus Linn. by GC-MS analysis have been screened for inhibitory activity against Hepatitis B X and Heme oxygenase I using molecular docking studies. The binding affinities of the Phytochemical constituents were compared with that of the known hepato protective agent, silymarin. The ACD/Chemsketch tool was used to generate 3D structures of ligands. A molecular file format converter tool has been used to convert the generated data to the protein Data Bank (PDB) and has been used for docking studies. The active site of the target protein was identified using Q-site finder tool. The energy values for docking interactions between the active site and the phytochemical constituents have been studied by using Flex X tool. Out of all inhibitors, silymarin, followed by 2-(2-methyleyclohexylidene)-hydrazine carboxamide possess the highest energy value indicating them as efficient inhibitors with the target proteins to treat hepatocellular carcinoma. The effective properties may be due to the presence of carbonyl and alholic OH groups present in the ligand molecules.
Cucumis sativus Linn. fruit has a number medicinal uses. The fruit is traditionally used by medical practitioners for curing liver disorder. The present study is a new original contribution. Six phytochemical constituents isolated and identified by GC-MS analysis by our group has been subjected to molecular docking studies for the first time with two novel hepato carcinoma receptors, Hepatitis B X and Hemo Oxygenase I whose 3D structures were retrieved from PDB database. Flex X docking program has been used to specify binding surface of the receptors and phytochemical constituents in SDF format. The present study gives an additional theoretical proof that the phytochemical constituents of the ethanol extract of Cucumis sativus can be used in the treatment of hepatocellular carcinoma which has already been proved pharmacologically by our group.
Molecular docking, Hepatocellular carcinoma, Cucumis stativus Linn., Hepatitis B X, Heme Oxygenase I, Silymarin.
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