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Research Article Open Access
Homology modeling of HIV 1 Reverse Transcriptase has been performed based on the crystal structure of the 2RF2 (Chain A) by using Modeller software. With the aid of the molecular mechanics and molecular dynamics methods, the final model is obtained and is further assessed by procheck and verify 3D graph programs, which showed that the final refined model is reliable. With this model, a flexible docking study HIV 1 Reverse Transcriptase with a group of Pyrazinone series which were selected from the previous publications was performed. The results indicated that MET1, MET3, ARG4, THR5 in HIV 1 Reverse Transcriptase are important determinant residues in binding process as they have strong hydrogen bonding with Pyrazinone series. These hydrogen bonding interactions play an important role for stability of the complex. Among the 12 Pyrazinone series docked, A12 showed best docking result with HIV 1 Reverse Transcriptase. Our results may be helpful for further experimental investigations.
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Author(s): Sanjeeva Prasad Tarigopula, Manoj Kumar Metta, Philip G.H, Mounica Sura, Jayasimha Rayalu Daddam*
HIV, Reverse Transcriptase, Homology modelling, Drug designing, Architectural Designing,HIV Immunogenetics