Computer Aided Drug Design of Emtricitabine Derivatives for HIV
Advisor(s)
Dr. John Thurmond; Illinois Mathematics and Science Academy
Discipline
Medical and Health Sciences
Start Date
21-4-2021 10:45 AM
End Date
21-4-2021 11:05 AM
Abstract
Emtricitabine is a drug used to treat Human Immunodeficiency Virus Infection by slowing the progression of the virus in the body. The goal of this study was to start with the structure of the drug emtricitabine and design new compounds to achieve a better binding affinity. By achieving a better binding affinity, the usefulness of the drug in the body will be increased. The tools used to research these new structures were SeeSAR, admetSAR, and SwissADME. These programs were used to look at the interactions in the molecule, absorption, metabolism, toxicity and the synthetic accessibility. The newly designed drugs showed better binding affinity than emtricitabine and could lead to development of new HIV drugs.
Computer Aided Drug Design of Emtricitabine Derivatives for HIV
Emtricitabine is a drug used to treat Human Immunodeficiency Virus Infection by slowing the progression of the virus in the body. The goal of this study was to start with the structure of the drug emtricitabine and design new compounds to achieve a better binding affinity. By achieving a better binding affinity, the usefulness of the drug in the body will be increased. The tools used to research these new structures were SeeSAR, admetSAR, and SwissADME. These programs were used to look at the interactions in the molecule, absorption, metabolism, toxicity and the synthetic accessibility. The newly designed drugs showed better binding affinity than emtricitabine and could lead to development of new HIV drugs.