NEW IMIN DERIVATIVES: ANTIMICROBIAL ACTIVITY,MOLECULAR DYNAMICS. Piperazine, Imine, antibacterial, antifungal, DFT,HOMO-LUMO; Molecular Docking Simulations, Molecular Dynamics

      Аннотация: Theoretical and computational chemistry methods were used for further investigation of the molecular structures of the compounds whose structures were elucidated by spectroscopic analyses. These methods included a range of features such as geometrical optimisations, molecular electrostatic potential maps (MEP), Mulliken, ESP, Hirshfeld and Gasteiger charge densities and Frontier orbitals (HOMO-LUMO) features.These calculations were performed using Density Functional Theory (DFT) and the B3LYP theorem and the 6-31G(d, p) basis set were used.this study offers a comprehensive approach that encompasses the synthesis, characterization, and detailed examination of the molecular structures of complex compounds. Furthermore, it includes computational chemistry methods to assess the potential biological activities of these compounds. This work represents a comprehensive approach aimed at generating significant results in both the fields of chemistry and biology.

Ключевые слова: piperazine, Imine, antibacterial, antifungal, DFT, HOMO-LUMO; Molecular Docking Simulations, molecular dynamics