Prediction & Comparison of HIV-1 Protease Inhibitor Binding Energies

Abstract :-
The human immunodeficiency virus type 1 Aspartic protease (HIV-1 PR) is an important enzyme due to its vital role in viral maturation. Inactivation of the enzyme causes the production of immature viral particles. The accurate prediction of enzymesubstrate interaction energies is one of the major challenges in computational biology. Docking experiments were undertaken using the programs AutoDock.4 and online programs pardock for twenty-five HIV-1 protease-inhibitor complexes determined by x-ray crystallography. From the molecular docking study, we were able to select a best solution based on lowest binding energy and lowest RMSD values of receptor-ligand complex in each docking program.Correlations observed for experimental and predicted binding energy values for receptor-ligand complex.

Author:- Gujjula, Koteswara Reddy

Source:-NIT Rourkela

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