1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

In the framework of the multitarget inhibitor study, we report an in silico analysis of 1,2-dibenzoylhydrazine (DBH) with respect to three essential receptors such as the ecdysone receptor (EcR), urease, and HIV-integrase. Starting from a crystallographic structural study of accidentally harvested crystals of this compound, we performed docking studies to evaluate the inhibitory capacity of DBH toward three selected targets. A crystal morphology prediction was then performed. The results of our molecular modeling calculations indicate that DBH is an excellent candidate as a ligand to inhibit the activity of EcR receptors and urease. Docking studies also revealed the activity of DBH on the HIV integrase receptor, providing an excellent starting point for developing novel inhibitors using this molecule as a starting lead compound.

Automated summary

In this study, an in silico analysis was conducted on 1,2-dibenzoylhydrazine (DBH) with regards to three essential receptors (EcR, urease, and HIV-integrase). Docking studies were performed based on a crystallographic structural study, revealing that DBH is an outstanding candidate for inhibiting EcR receptors and urease. Additionally, the activity of DBH on HIV integrase receptor was identified, providing a starting point for developing novel inhibitors.