The Protein- Ligand interaction plays a significant role in structural based drug designing. In our research work we have taken a Nucleoside Reverse Transcriptase Inhibitors (NRTI) as a receptor and Abacavir an antiretroviral against drug HIV. Abacavir (ABC) is a guanosine nucleoside reverse transcriptase <b>(</b>NRTI), that prevents human immunodeficiency virus (HIV) from multiplying in the body. Abacavir hypersensitivity reactions are the most frequent adverse events associated with use of this drug, shown by fever, rash, and constitutional, gastrointestinal, and/or pulmonary symptoms. In order to overcome the side effects a structure based drug design (SBDD) approach is used in the current study. Several modifications were made to the probable functional groups of the Abacavir the lead compound which were interacting with the receptor molecule. The cocrystallized structure of Abacavir with the receptor found from the existing Protein Data Bank (PDB files) was used for the initial studies. From the docking methods using Molecular Operating Environment (MOE) and also Autodocking the best conformation with the highest binding affinities to the receptor grove were selected for all the compounds. The different results of such modifications will be used to understand the mechanisms and select the most suitable compounds hopefully with the minimal side effects for further studies. Several other molecular parameters obtained are also used in slecting a suitable compound for further studies.

Protein-ligand docking studies of Abacavir an antiretroviral drug and its analogues using computational techniques

ACS Spring Meeting 2021

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