Document Type: Original Research Article


1 Research and Development Department, Shari Pharmaceutical Company, Tehran, Iran

2 Department of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran

3 Science and Research Branch, Islamic Azad University, Tehran, Iran

4 LorestanPhysics Department, Faculty of Science, Lorestan University, Khorramabad, Iran



The main purpose of present study is evaluation of structural and medicinal properties for Withaferin A (WIT) using density functional theory (DFT) method. All studies are done via computational chemistry methods using Gaussian 03 and Molegro Virtual Docker (MVD) software packages and SwissADME web-based tool. Molecular structure of WIT was optimized at the B3LYP/6-311++G(d,p) theoretical level of DFT. The reactivity and stability properties of the optimized molecule were explored via global reactivity indices. Calculating the reactivity indices using energies of frontier molecular orbitals (FMOs) showed that WIT is stable against the oxidizing agents in the cell and has low reactivity against the biomolecules. On the other hand, the docking analysis data indicated the steric interactions play important role in WIT binding to beta-Tubulin via the residues Tyr224, Cys12, Gln11, Asn101, Gly143, Gln15, Gly144, Asn206, Gly142, and Asp179.

Graphical Abstract