Optimized structure, Topology, Hirshfeld surface and Molecular docking analysis of some Pregnane derivatives

Pregnane, 17-ethylandrostane, a C21 crystalline steroid, is indirectly a parent of progesterone.Its derivatives show some interesting biological properties.Thus, an attempt has been made to identify a few structures from the CSD database (version: 2023) for their detailed crystallographic and computational analysis.The X-ray structures have been compared with their corresponding optimized structures.Theoretical analysis of each structure has been carried out using HOMO -LUMO, MESP, Hirshfeld surfaces, crystal voids, ELF, LOL, and molecular docking.The HOMO-LUMO energy gap indicates that all structures are chemically stable.The Hirshfeld surface highlights the presence of C-HO and O-HO intermolecular interactions.The crystal void analysis showed that the 2-hydroxy-5-pregnane-3,6,20-trione molecule exhibits good mechanical stability.The molecular docking with the target protein Estrogen Receptor Beta (1qkm) reveals that 5,6-Epoxy-20oxopregnan-3-yl acetate, on the basis of its better binding score, may be a potential candidate for anti-cancer activity.