Computer-Aided Study on Metal Complexes with Benzohydrazide Schiff Base as Potential Bacterial and Fungi Inhibitors DOI Creative Commons
Abel Kolawole Oyebamiji,

Ifeoluwa Samson Ajayi,

Faith Eniola Olujinmi

и другие.

Опубликована: Март 6, 2025

The biochemical properties of metal complexes containing benzo hydrazide Schiff base have been reported by numerous researchers worldwide in various ways. In this work, the evaluation roles with activity as anti-gram positive and gram-negative bacteria, well antifungal agents, were observed. use techniques, including induced fit docking methodology, density functional theory method, pharmacokinetics investigations ADMETsar software, work has shown antibacterial examined compounds observed to enhance novelty work. Thus, non-bonding interaction between studied ligands Staphylococcus aureus glutamine amidotransferase GatD (PDB ID: 5n9m), Gram Negative Bacteria (GNCA) Class A beta-lactamase 5fqm), fungal 1,3-beta-glucan synthase 8jzn) was investigated using molecular operating environment (MOE) software. optimization carried out method via Spartan 14 Furthermore, ADMETSar software used carry pharmacokinetics. Compound M4 outperformed other experiment terms HOMO energy interaction. Also, regarding gap electron acceptance from neighboring molecules, compound M2 had a higher propensity than under investigation. Moreover, M6 showed most significant potential inhibit all targets compared reference molecule modeling method. addition, ability function drug-like agent demonstrated ADMET research when compound.

Язык: Английский

Computer-Aided Study on Metal Complexes with Benzohydrazide Schiff Base as Potential Bacterial and Fungi Inhibitors DOI Creative Commons
Abel Kolawole Oyebamiji,

Ifeoluwa Samson Ajayi,

Faith Eniola Olujinmi

и другие.

Опубликована: Март 6, 2025

The biochemical properties of metal complexes containing benzo hydrazide Schiff base have been reported by numerous researchers worldwide in various ways. In this work, the evaluation roles with activity as anti-gram positive and gram-negative bacteria, well antifungal agents, were observed. use techniques, including induced fit docking methodology, density functional theory method, pharmacokinetics investigations ADMETsar software, work has shown antibacterial examined compounds observed to enhance novelty work. Thus, non-bonding interaction between studied ligands Staphylococcus aureus glutamine amidotransferase GatD (PDB ID: 5n9m), Gram Negative Bacteria (GNCA) Class A beta-lactamase 5fqm), fungal 1,3-beta-glucan synthase 8jzn) was investigated using molecular operating environment (MOE) software. optimization carried out method via Spartan 14 Furthermore, ADMETSar software used carry pharmacokinetics. Compound M4 outperformed other experiment terms HOMO energy interaction. Also, regarding gap electron acceptance from neighboring molecules, compound M2 had a higher propensity than under investigation. Moreover, M6 showed most significant potential inhibit all targets compared reference molecule modeling method. addition, ability function drug-like agent demonstrated ADMET research when compound.

Язык: Английский

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