Computational Analysis of Piperlongumine and Piperlongumine Analogs
Type of Proposal
Oral presentation
Faculty
Faculty of Science
Faculty Sponsor
Dr. James Gauld
Proposal
Drug selectivity is one of the greatest challenges in cancer research. Many drugs are capable of killing cancer cells in vitro. Unfortunately, that alone is not sufficient for the treatment of cancer. Effective anti-cancer medication should destroy cancer cells without significantly damaging healthy cells. One of the drugs that has shown such selectivity towards cancer cells is piperlongumine. This is a natural compound derived from long pepper. It functions by inducing apoptosis in tumor cells by increasing the amounts of reactive oxygen species within cells. It has been determined that the drug reacts with glutathione, but the mechanism of action is not fully understood yet. By applying computational methods, it may be possible to gain a more accurate understanding of the chemical interactions between the drug and glutathione. This knowledge can then be applied to seek out modifications to develop more potent analogs. These piperlongumine derivatives, can also be evaluated in terms of their chemical properties to find which would be most suitable substitutes for the natural compound. Although the data interpretation for this study is still in progress, some trends have been noted when examining the orbital and energy values. We hope that this will help uncover clues as to how piperlongumine reacts with glutathione, and what makes some piperlongumine derivatives more effective than others. This may then suggest as to which forms of the drug have the greatest potential for the selective killing of cancer cells.
Start Date
29-3-2016 8:30 AM
End Date
29-3-2016 9:50 AM
Computational Analysis of Piperlongumine and Piperlongumine Analogs
Drug selectivity is one of the greatest challenges in cancer research. Many drugs are capable of killing cancer cells in vitro. Unfortunately, that alone is not sufficient for the treatment of cancer. Effective anti-cancer medication should destroy cancer cells without significantly damaging healthy cells. One of the drugs that has shown such selectivity towards cancer cells is piperlongumine. This is a natural compound derived from long pepper. It functions by inducing apoptosis in tumor cells by increasing the amounts of reactive oxygen species within cells. It has been determined that the drug reacts with glutathione, but the mechanism of action is not fully understood yet. By applying computational methods, it may be possible to gain a more accurate understanding of the chemical interactions between the drug and glutathione. This knowledge can then be applied to seek out modifications to develop more potent analogs. These piperlongumine derivatives, can also be evaluated in terms of their chemical properties to find which would be most suitable substitutes for the natural compound. Although the data interpretation for this study is still in progress, some trends have been noted when examining the orbital and energy values. We hope that this will help uncover clues as to how piperlongumine reacts with glutathione, and what makes some piperlongumine derivatives more effective than others. This may then suggest as to which forms of the drug have the greatest potential for the selective killing of cancer cells.