Quantum Chemical Computational Studies on the Structural Aspects, Spectroscopic Properties, Hirshfeld Surfaces, Donor-Acceptor Interactions and Molecular Docking of Clascosterone: A Promising Antitumor Agent

Abstract

In the present investigation, computations based on density functional theory (DFT) were employed to scrutinize the molecular configurations of clascosterone. Optimization was achieved using the DFT/B3LYP method with the 6-31G (d,p) basis set to thoroughly explore its structural and spectroscopic features. Additionally, molecular electrostatic potential (MEP) and Mulliken population analyses were conducted to comprehend the bonding characteristics and reactive sites. The Hirshfeld surface highlighted predominant H•••H interactions (71.5%), followed by O•••H interactions (25.5%). The stability of the compound was confirmed through the determination of hyperconjugative interactions using Natural Bond Orbital (NBO) analysis. Furthermore, molecular docking assessed the potential biological significance of clascosterone as an antitumor agent, targeting SMAD proteins like SMAD3 and SMAD4, resulting in binding energies of -8.22 and -8.57 kcal/mol, respectively.