MOLECULAR MODELLING AND DOCKING STUDIES OF HUMAN ACROSIN BINDING PROTEIN (ACRBP/OY-TES-1)
Objective: We have made an attempt to identify inhibitors that are bound with Acrosin binding protein (ACRBP/OY-TES-1) through In silico molecular docking studies.
Methods: Modeling of ACRBP/OY-TES-1 was performed using Iterative Threading Assembly Refinement (I-TASSER) software. Docking calculations were carried out using Glide. Glide Score (GS core) was used to rank the ligands on the basis of their relative binding affinities.
Results: Food and Drug Administration (FDA)-approved drugs were docked with ACRBP/OY-TES-1 to identify potent inhibitors. Leuprolide a decapeptide interacts with the protein at residues Tyr116, Gly421, Leu433, Asp480 and Gln483 with Glide score-14.188. Other compounds that showed high affinity to the protein are triptorelin, nafatarelin, goserelin and sincalide.
Conclusion: The investigation concluded that these drugs could be used as potential inhibitors against ACRBP/OY-TES-1 in cancer treatment.
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