DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

Experimental studies were conducted on 5-Sulfosalicylic Acid (5-SSA) using NMR (1H[sbnd]NMR and 13 C[sbnd]NMR), FT-IR, UV–Visible, and quantum chemical methods using the DFT technique. Hirshfeld surface analysis was used to carry out 3-D and 2-D surface analysis. The molecular structure and vibrational modes were optimised using the B3LYP approach and the 6–311++G(d,p) basis set. The optimal binding parameters and the experimental binding parameters are well matched. The assignments related to the distribution of potential energy were effectively completed by VEDA. Shifts in the 1H[sbnd]NMR and 13C[sbnd]NMR were calculated using the GIAO method, and the results were compared to experimental spectra. Electronic properties such as UV–Vis (in the gas phase, methanol and DMSO) were analysed using the TDDFT method and the PCM solvent model, and the results were compared to experimental UV–Vis spectra. The HOMO/LUMO energy results demonstrate that enough charge transfer has occurred inside the molecule. Charge distribution was shown after doing the MEP surface analysis. The FLF diagram was used to examine the level of relative localization of electrons. To discover potential points of attack for different substituents, perform a Fukui functional analysis. NBO analysis was used to study the relationships between donors and acceptors. In order to discover the optimal ligand-protein interactions and pharmaceutical synthetic analogues, biological research using molecular docking was conducted using 6 different receptors. The binding free energy of the receptor protein complex was calculated in order to validate the inhibitory potency for the receptor protein complex predicted by docking and molecular dynamic simulation studies. We calculated the binding free energy of the docked complex using the MM/GBSA method.