OCTAHEDRAL TRANSITION METAL COMPLEXESOFHBMTAAP WITH ENHANCED ANTIMICROBIALACTIVITYAND LIGAND-BASED PFDHFR DOCKINGSTUDY

A novel thiocarbohydrazide-derived Schiff base ligand, α-benzilmonoximethiocarbohydrazide-4′- aminoacetophenone (HBMTAAP), was synthesized and coordinated with first-row transition metal ions to formML2 complexes. Spectral and magnetic data confirmed that all complexes are neutral and non-electrolytic withoctahedral geometry, except for Cu(II), which exhibits Jahn–Teller–induced tetragonal distortion. Antibacterial andantifungal tests showed moderate activity for the free ligand, with enhanced inhibition observed upon metal coordination, especially for the Zn(II), Ni(II), and Cu(II) complexes. Molecular docking with Plasmodiumfalciparum dihydrofolate reductase (1VDR) indicated that HBMTAAP binds strongly (–9.2 kcal/mol), surpassingProguanil and approaching the binding affinity of Atovaquone. These results demonstrate the potential of HBMTAAP-based metal complexes for promising antibacterial and antimalarial applications, advancing medicinal inorganic chemistry, will supporting Sustainable Development of good health and well-being.