Multi-target bioactive M(II) pyridine-diamine complexes: synthesis, characterization, in vitro and in silico evaluation
] formed multiple favorable interactions (hydrogen bonding, ionic, and π interactions) with the active sites of urease, Leishmania major oxidoreductase, and human pancreatic α-amylase, supporting their promising in vitro activity. ADMET analysis predicted high GI absorption, Lipinski compliance, moderate solubility, good bioavailability, and low cardiotoxicity, with some neurological and respiratory toxicity risks. DFT-based HOMO-LUMO analysis confirmed the stability and reactivity of the complexes. Overall, the present compounds are promising multi-target metallodrug scaffolds.
Authors
- Hyosun Lee (ORCID: https://orcid.org/0000-0002-0107-3100)
- Minyoung Yoon (ORCID: https://orcid.org/0000-0001-7436-6273)
- Sher Wali Khan (ORCID: https://orcid.org/0000-0002-0789-4209)
- Saira Nayab (ORCID: https://orcid.org/0000-0002-9014-1602)
- Dopil Kim (ORCID: https://orcid.org/0009-0005-1200-8987)
- Haroon Rashid (ORCID: https://orcid.org/0000-0002-4981-0632)
- Seung A. Jeong
- Amjad Subhan
Institutions
- Universidade Federal de Juiz de Fora (BR)
- Shaheed Benazir Bhutto University (PK)
- Universidade Federal de Pelotas (BR)
- Rawalpindi Medical University (PK)
- Kyungpook National University (KR)
Publication Details
- Journal
- Bioorganic Chemistry
- Published
- 2026-03-31
- DOI
- https://doi.org/10.1016/j.bioorg.2026.109808
- Primary Topic
- Microbial Applications in Construction Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Research Foundation of Korea