Zidovudine or Azidothymidine (AZT) was developed originally as an anticancer agent, but was also approved for use in the treatment of AIDS. It is an analogue of Deoxythymidine where the -OH in the 3 ‘position was replaced by an Azido group. On conversion to the triphosphate, it acts as a reverse transcriptase (NRTI). It works by inhibiting the enzyme reverse transcriptase that HIV uses to make DNA and therefore decreases replication of the virus. Common side effects include headaches, fever, and nausea.  Serious side effects include liver problems, muscle damage, and high blood lactate levels. It can also cause severe anemia. The purpose of this study is to find the mechanism of how the modified ligand binds to the target enzyme. The calculations were performed on the cocrystallized structure of AZT with Reverse Transcriptase using MOE 2019 software. Using MOE ‘s Molecular Docking function tools along with Structure Based Drug Design Studies (SBDD) helps to visualize, characterize and evaluate binding interactions of the ligands with the enzyme. MOE 2019 also predicts several Physico chemical properties of the modified ligands like, Log P (Partition coefficient), Log D (distribution coefficient), solvation energy and other related properties. The calculations were performed for several modifications on the structure of the sugar moiety as well as thymidine moiety.  Several poses of the ligand conformations generated are ranked using the scoring functions of MOE called London dG and (Generalized -Born Volume Integral) GBVI/Weighted Surface area) WSA dG. Analyzing the results of these binding interactions might lead to a selection of different ligand that would be more suitable to combat this deadly disease.<br/>

Structure based drug design (SBDD) studies of a nucleoside reverse transcriptase inhibitors (NRTI) AZT (Zidovudine) analogs using computational techniques

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.