DFT, Molecular Docking, Energy‐Framework, In‐silico ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)

Abstract Computational modelling and simulation have made it possible to considerably advance in the exploration of conformational and dynamical features of the desired compound. It not only assists in the interpretation of the experimental result, but also to provide insights about the internal motions of the molecule at the atomic level. In this work, Density Functional Theory calculations are performed to replicate the experimental electronic structure of 2 C 4 H 5 C l N 4 .C 4 H 6 O 4 , and its nature is discussed in detail. The B 3 LYP/6‐311++G(d,p) basis set applied to evaluate the optimal structure characteristics resulted in revealing the corresponding chemical, physical, and biological properties of the molecule. The energy exchange between the contributor and receiver are examined by Natural Bond Orbital analysis. Based on frontier molecular orbitals analysis, the obtained minimum energy gap (0.199 eV) value ensures the stability of the title compound. The molecular electrostatic potential mapping predicts the electrophilic and nucleophilic charge distributions on the molecule. The 3D topology of the crystal packing is analyzed and interpreted via the energy‐framework simulation studies using CystalExplorer software. Through the In‐silico‐ADME calculations, the drug‐likeness and physicochemical properties of the molecule is predicted. Furthermore, the molecular docking studies are used to determine the bioactivity and anti‐diabetic properties of the title compound.