@article{article_1530717, title={Theoretical investigations, Molecular Docking, ADMET analysis, Molecular Dynamic Simulation, and Drug-Likeness Scoring of (E)-1-[2-(3,4-Dimethylphenyl) Diazen-2-Ium-1-Yl] Naphthalen-2-Olate as a Corticosteroid Side-Chain-Isomerase Inhibitor}, journal={Turkish Computational and Theoretical Chemistry}, volume={9}, pages={57–78}, year={2025}, DOI={10.33435/tcandtc.1530717}, author={Megrouss, Youcef and Chetioui, Souheyla and Kaouche, Chafika Farah and Salem, Yahıaouı and Drim, Khaled and Benyahlou, Zohra Douaa and Azayez, Mansour and Kaas, Sid Ahmed and Drıssı, Mokhtaria and Chouaih, Abdelkader}, keywords={Azo Compounds, Hirshfeld surface analysis, DFT calculations, ADMET; Molecular docking; MD simulation.}, abstract={In this article, the optimized structure and their associated properties of the (E)-1-[2-(3,4-Dimethylphenyl)diazen-2-ium-1-yl]naphthalen-2-olate compound (EDNO) were obtained and evaluated using The density functional theory DFT at the (B3LYP/6-311G++(d,p)) level in the gas phase, To quantify the intermolecular interactions, Hirshfeld surface(HS) analysis was used, HS and 2D fingerprints indicate H⋅⋅⋅H (52%) and C− H⋅⋅⋅C (26.7%) as the most relevant intermolecular interactions in the crystal packing of EDNO. the reduced density gradient (RDG) method was used to reveal and distinguish between attractive interactions such hydrogen bonds, repulsive interactions and van der Waals interactions. Further, molecular docking, binding free energy calculations, and ADMET prole of the title compound was carried out to determine the binding affinity and toxicity. A 100 ns molecular dynamics (MD) simulation was performed to evaluate the binding stability of the compound EDNO/2WV2 complex using Desmond. Binding free energy of the complex was computed for 100 trajectory frames using the MM-GBSA approach}, number={3}, publisher={Koray SAYIN}