Bøger af Neslihan Özbek

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.

A new piperazine derivatives: 2,2¿-(piperazine-1,4-diyl)bis(N¿-((Z)-2,4-dihydroxybenzylidene)acetohydrazide), 2.2¿-(piperazine-1,4-diyl)bis (N¿-((Z)-2-hydroxy-4-methoxybenzylidene)acetohydrazide) and 2.2¿-(piperazine-1,4-diyl) bis N¿-((Z)-1-(2-hydroxynaphthalen-1-yl) ethylidene) aceto hydrazide) were synthesized. The characterization of all compounds was characterized by NMR, FT-IR, Mass spectral data and elemental analysis. 1H and 13C shielding tensors of all compounds were calculated with GIAO/DFT/B3LYP/6-31 G(d) methods in DMSO. Molecular electrostatic potential surface and frontier orbital analysis were also carried out. HOMO-LUMO energy gap was calculated which allowed the calculation of relative reactivity descriptors like chemical hardness, chemical inertness, chemical potential, nucleophilicity and electrophilicity index of all compounds. Molecular docking studies of compounds were performed for Lanosterol-14a-demethylase (CYP51) enzyme (PDB ID: 3JUS). The microbiological effect of all compounds were tested against five human pathogenic bacteria and three fungal by using microdilution and disc diffusion methods.