Structure, Spectroscopy, and Theoretical insights on Co-crystals of 2,4-Diamino-6-Methyl-1,3,5-Triazine Bis(4-Aminobenzoic acid) Monohydrate as a promising anti-cancer agent

Abstract

Co-crystals of 2,4-diamino-6-methyl-1,3,5-triazine bis (4-aminobenzoic acid) monohydrate (hereafter named DMTAB) have been grown from a slow solvent method at room temperature. Single crystal XRD reveals the centrosymmetric nature of the grown crystal with the P21/n space group. Hirshfeld Surface analysis has been performed to visualize and analyse the spatial distribution of intermolecular interactions in a molecular system. The presence of functional groups has been analysed with Fourier Transform Infrared and Raman studies. By employing NBO analysis, valuable insights into the nature of chemical bonds, electron delocalization, and the overall stability of molecular systems have been examined. Theoretical UV–Vis spectrum studies using Time-Dependent - Density Functional Theory (TD-DFT) in different solvents provide a valuable computational tool to predict and understand the electronic transitions of molecules. HOMO-LUMO analysis and density of states spectrum in different solvents further shed light on the electronic structure and reactivity of molecules in their surroundings. First-order hyperpolarizability calculations have been used to analyse the nonlinear optical response of a grown material. Molecular docking studies were conducted to anticipate the binding conformation of the DMTAB ligand with the relevant target proteins, specifically the ovarian cancer target (Rad6 ubiquitin-conjugated enzyme [PDB ID: 2YB6]) and breast cancer target (protein kinase CK2 [PDB ID: 6HNY].