Theoretical Exploration of Ternary Tenoxicam‐Alanine‐Metal Complexes: An Innovative Avenue Toward Potential Drug Design

Abstract In silico investigation of oxicam, a class of nonsteroidal anti‐inflammatory drugs (NSAIDs), and its metal complexes have garnered significant attention due to their therapeutic relevance. Therefore, density functional theory (DFT) has been employed to the mixed complexes of tenoxicam (Ten) and transition metals cobalt (Co), nickel (Ni), iron (Fe), zinc (Zn), and copper (Cu) with alanine (Ala) to obtain influential parameters computationally. B3LYP functional with SDD basis set was used for geometry optimization of each complex. Natural population analysis (NPA) provided the insight into electron density variation across the complexes. The frontier molecular orbitals (FMOs) and energy gap between HOMO and LUMO were analyzed to understand the electronic properties for stability of the complexes. Global reactivity descriptors were calculated to predict the molecular interaction and structure‐activity‐relationship. Meanwhile ternary metal complexes have been found to be less toxic and more biologically dynamic by computational methods, so they can be employed as compelling drugs for the cure of inflammatory diseases by further in vivo and in silico investigation.