The quantum chemical and QSAR studies on Acinetobacter baumannii OXPHOS inhibitors

Acinetobacter baumannii, which is a pleomorphic aerobic gram-negative bacillus, is a pathogen causing concern of an outbreak in hospitals with resistance to many antibiotics. A baumannii is a water organism and preferentially colonizes aquatic environments. Bacterial contamination is due to impairment of wound healing. Unresolved bacterial infections inhibit wound closure and destroy underlying tissue due to the potent exotoxins and proteases secreted by pathogenic bacteria. In this Thesis some molecules are given that selectively target the bacterial oxidative phosphorylation (OxPhos) system, which plays an essential role in energy production in the form of ATP. Some of the electronic and molecules properties of molecules such as the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO, Mulliken atomic charges, bond lengths obtained from the quantum chemical calculation using B3LYP with 6-311G(d,p) and 6-311++G(2d,2p) basis sets were evaluated. Besides. Calculations of some QSAR descriptors such as global hardness (), softness (),electronegativity (),chemical potential (), Global Electrophilicity (ω), and nucleofugaliti (En), electrofugality (Ee) were performed. The relationship between quantum chemical descriptors of 1H-benzo [d] imidazoaul-2 (3H) -imine sub-derivatives showing a good antibacterial effect against A. baumanii and The relationship between activity and descriptors obtained byuUsing DRAGON software, 3224 descriptors calculated as the original variables, including geometrical, constitutional and topological descriptors, atom-centered fragments, molecular properties and many others were studied.