Novel hybrid material H₇N₂O₄P: crystallographic and molecular analysis with insights into its anticancer potential

The molecular structure of hydrazinium phosphate (H₂DP) has been compared to the optimal structure determined by advanced quantum chemical methods, including DFT and MP2, using the 6-311G basis set. Hirschfeld surface analysis was employed to identify specific molecular interactions. The surface analyses of contours (dnorm, di, and de) and fingerprint plots revealed the contributions of various interactions: H…H (25.2%), O…H (67.3%), and H…N (7.4%). The electrostatic potential mapped on Hirshfeld’s surface highlighted the electrostatic complementarity during crystal packing. H₂DP’s broad transparency window in the UV–visible region makes it highly suitable for optoelectronic devices, as it allows efficient light transmission across a wide spectrum, enhancing performance and versatility. Using DFT and MP2 methodologies, we further investigated the H₂DP crystal structure. A HOMO and LUMO analysis was conducted to examine the electrostatic distribution and reactivity of the molecules within the crystal. The scatter graph explained the inter- and intra-fragment interactions, as well as the chemical bonding between ELF and NCI. Additionally, molecular docking studies were performed to assess H₂DP’s anticancer potential. Crystal growth, a surface-controlled process, involves the incorporation of solute molecules into surface lattice sites, resulting in the long-range order characteristic of crystalline materials. Molecular dynamics simulations evaluated the binding affinity of hydrazinium phosphate to the aromatase cytochrome P450 enzyme (PDB ID: 3EQM). The compound exhibited moderately strong binding affinity, suggesting its potential to modulate enzyme activity and its relevance in the conversion of androgens into estrogen during the final phase of steroidogenesis.