Investigation of DFT Calculations and Molecular Docking Studies of 4-Aminopyridine 4-Aminopyridinium Thiocyanate and Doxorubicin with 1JPW Protein

Abstract

Theoretical studies for the bioactive nature of the molecule, 4-aminopyridine 4-aminopyridinium thiocyanate, performed by density function theory (DFT) studies and molecular docking, were simulated by a molecular electrostatic potential surface. Frontier molecular orbitals, molecular properties, and density of state of the spectrum were computed. On account of [Formula: see text] and [Formula: see text] showing their notable polarizability and number of reactivity parameters, they were calculated by DFT. The function of new scoring is to calculate the free energy change on binding in docking studies that exploit flexible ligands with macromolecular protein targets that have been evolved and tested. The protein [Formula: see text]-catenin (1JPW) was docked and compared to the standard drug molecule doxorubicin in molecular docking studies. The obtained 4-aminopyridine 4-aminopyridinium crystals revealed the results that confirmed the studied compounds have significant anti-cancer properties.