Molecular Docking Study of Dithionitrobenzoic Acid as an HIV-1 Inhibitor
Author Information
Author(s): Gowthaman Uthaman, Jayakanthan Mannu, Sundar Durai
Primary Institution: Bioinformatics Centres of BTISnet at Pondicherry University and IIT Delhi, India
Hypothesis
This study attempts to perceive the mode of binding of dithionitrobenzoic acid (DTNB) and its structurally related compounds on the PDI enzyme.
Conclusion
The study demonstrated that molecular docking can effectively identify redox inhibitory models of PDI with inhibitor molecules, suggesting that inhibiting PDI could prevent HIV-1 entry.
Supporting Evidence
- The study identified that Cys37 of the enzyme plays an important role in hydrogen bonding with inhibitors.
- Molecular docking simulations showed that all ligands had favorable interactions with PDI.
- The binding specificity of each inhibitor varied for PDI, indicating different potential for drug design.
Takeaway
Researchers looked at how a chemical called dithionitrobenzoic acid can stop HIV from entering cells by blocking a protein that helps the virus get in.
Methodology
Molecular docking simulations were performed using AutoDock 4.0 to study the interaction of six different inhibitors with the PDI enzyme.
Limitations
The study primarily focuses on computational methods and may not fully capture the complexities of biological interactions in vivo.
Digital Object Identifier (DOI)
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