Quantum computational, spectroscopic, ADMET, molecular docking and dynamics simulation revealing the inhibition of psoralidin against anti-tuberculosis

Abstract

A linear, three-ring phenolic compound containing a free radical reported pharmacological effects against the anti-tuberculosis (TB) disease. In our study, psoralidin, or 3,9-dihydroxy-2-prenylcoumestan (PSR) compound, was characterized. The bioactive conformer was recognized through the potential energy surface scan (PES) analysis. The optimized and spectroscopic profiles were computed by using the DFT / B3LYP method with the 6–311++G (d,p) basis set, and their outcomes were correlated with the experimental ones. The HOMO-LUMO, MEP, and quantum chemical parameters are also calculated. The screened compounds that confirmed a better drug-likeness score were more thoroughly analyzed for pharmacological properties and Lipinski's rule of 5, and the results were calculated and discussed. The title ligand may block or inhibit the activity of Mycobacterium tuberculosis protein kinase B (PknB), acting as an anti-tuberculosis agent, when it binds at the macromolecule's active site, in accordance with molecular docking analyses. Using the Autodock program, the binding affinity of PSR was calculated as -9.0 kcal/mol. For 100 ns, MD simulations were executed to predict the RMSF, H-bonds, RMSD, and interaction energy analyses.