Event Title

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.

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Apr 21st, 10:45 AM Apr 21st, 11:05 AM

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.