Design of Novel Ribociclib Derivatives Using Computational Analysis as Potential Therapeutics for Breast Cancer
Session Number
MEDH 43
Advisor(s)
Dr. John Thurmond, Illinois Mathematics and Science Academy
Discipline
Medical and Health Sciences
Start Date
17-4-2024 10:45 AM
End Date
17-4-2024 11:00 AM
Abstract
Approximately 10% of breast cancers are hormone-receptor-positive. Despite the array of available drugs for metastatic breast cancer, ribociclib stands out as one of the most potent options, particularly effective against HER2- breast cancer. However, its efficacy is countered by notable side effects including liver issues, neutropenia, skin reactions, and cardiac/respiratory problems. This research project aimed to computationally design molecules derived from ribociclib's molecular structure to potentially alleviate these adverse effects. 315 candidate molecules were designed and approximately 30 exhibited superior binding to human plasma compared to the original compound, with eight of the thirty having at least two superior toxicity factors.
Design of Novel Ribociclib Derivatives Using Computational Analysis as Potential Therapeutics for Breast Cancer
Approximately 10% of breast cancers are hormone-receptor-positive. Despite the array of available drugs for metastatic breast cancer, ribociclib stands out as one of the most potent options, particularly effective against HER2- breast cancer. However, its efficacy is countered by notable side effects including liver issues, neutropenia, skin reactions, and cardiac/respiratory problems. This research project aimed to computationally design molecules derived from ribociclib's molecular structure to potentially alleviate these adverse effects. 315 candidate molecules were designed and approximately 30 exhibited superior binding to human plasma compared to the original compound, with eight of the thirty having at least two superior toxicity factors.