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Objective: The objective of this research was to formulate the binding energies and interaction of amino acid residues in kaempferitrin with different types of apoptotic and inflammatory proteins of colon cancer.Methods: AutoDock Vina and MGL tool were used for docking calculations. Both programs require the pdbqt input files and allow for flexibility of all the torsional bonds of small molecules. Discovery Studio Visualizer v3.5 was used for removal of water molecules and ligands and the pymol program was used to do analysis of the docking with various apoptotic proteins BAX, Bcl-2, COX-2, Protein kinase B.Results: In our study was developed binding energy scoring function of kaempferitrin docked with different types of inflammatory proteins and apoptotic proteins. Binding score values for-6.9 (BAX),-7.2 (Bcl-2),-7.3 (caspase-3),-8.8 (Cox-2),-7.4 (Cytochrome P450),-6.7 (Proteinase kinase B),-8.0 (TNF-α) and-7. Conclusion:The results obtained in this research work clearly indicated the docking scores of apoptotic and Inflammatory proteins imply that kaempferitrin is an effective inhibitory compound for colon cancer.

Objective: In this study, to evaluate the computational studies of eriodictyol docked with apoptotic proteins.Methods: AutoDock Vina and Molecular Graphics Laboratory tools were used to determine the interaction between proteins and eriodictyol. Discovery studio visualizer and PyMOL were used to determine the interaction of amino acid residues between apoptotic proteins and eriodictyol. Results:The obtained results revealed more binding affinities of p53, caspase 8, B-cell lymphoma (Bcl)-2, Bcl-2 -associated X protein (BAX), and adenomatous polyposis coli (APC) of −10.6, −10.9, −9.0, −9.5, and 7.2 kcal/mol, respectively. Interaction of hydrophobic polar contacts of amino acid residues of p53 (CYS-277 and ALA-276), caspase 8 [THR-467, THR-337 (2), and GLU-396 (2)], Bcl-2 [ARG-103 (3), ALA-104 (2), and PHE-105, TYR-101], BAX [GLY-108, TRY-107, ASN-106, and GLN-155 (2)], and APC [GLU-40 (2) and LEU-37 (2)] were notified between macromolecules and small molecules. The calculation of root-mean-square deviation of proteins and eriodictyol showed the lower binding energies to be 11.6, 12.5, 15.9, 19.6, and 15.8 and the upper binding energies to be 12.4, 15.3, 16.9, 20.7, and 18, respectively. The homology of binding energies was determined below 2Å which is computationally less expensive and easily determined the hydrophobic polar contacts. Conclusions:The homology of binding energies was determined below 2Å which is computationally less expensive and easily determined the hydrophobic polar contacts. The results were proved that the eriodictyol highly interacted with apoptotic proteins. It might be a strong anti-inflammatory activity of colon cancer. In future, computational molecular docking studies should aid further in vitro and in vivo studies.

In its prominent experimental studies salvianolic acid B (Sal B) is novel because of its well-defined, common physiological effects, which include anti-inflammatory, anti-depressant, cardioprotective, DNA protective, neuroprotective and hepatoprotective activity in experimental animals. Initially, Sal B was studied for its anti-inflammatory properties, used as a remedy for a wide range of disease conditions, but its specific efficacy on inflammatory bowel disease is still unclear. The aim of this current study was to understand the therapeutic potential of Sal B in an acetic acid (AA)—triggered experimental mouse colitis model. Colitis was triggered by intrarectal injection of 5% AA, and then laboratory animals were given Sal B (10, 20 and 40 μg/kg) for seven days. The ulcerated colonic mucosa was assessed by clinical experiment, macroscopical, biological and histopathological analysis. The results showed depleted SOD, CAT, GSH levels and consequential elevated MPO and MDA levels and aberrant crypt foci and mast cells were seen in the AA-induced colonic mucosa of experimental animals. The data obtained from this study demonstrate that a dose of 40 µg/kg showed an efficacious anti-ulcer effect against AA-induced experimental colitis. Based on its antioxidant efficacy, Sal B may therefore be useful as a therapeutic approach for ulcerative colitis.

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