Akademik Veri Yönetim Sistemi
INORGANIC CHEMISTRY COMMUNICATION, cilt.186, ss.1-18, 2026 (SCI-Expanded, Scopus)
In this study, a novel boron-centered heterocyclic Schiff base (BODP)esterifiedwith a cinnamic acid derivative was synthesized via a one-pot multicomponent strategy and structurally characterized using FT-IR, NMR, and LC- MS techniques.Unlike many reported boron–Schiff base systems where boron is appended as a peripheral unit, BODP employs boron as a central heterocyclic template that enforces conformational constraint.The in vitro profile of BODP was evaluated using antioxidant, antimicrobial, and DNA-binding assays. Antioxidant evaluation
in the DPPH radical scavenging assay indicated moderate radical-scavenging activity (SC50 = 361.72 μM). Antimicrobial screening showed inhibitory activity against a panel of clinically relevant Gram-positive and Gram-negative bacteria, as well as yeast-like fungi, with MIC values in the sub-millimolar to low-millimolar range. DNA binding affinity was systematically investigated using UV–Vis absorption, fluorescence displacement (ethidium bromide and Hoechst 33258), salt dependence, iodide quenching, viscosity, and thermal denaturation analyses. Results indicated a non-intercalative interaction consistent with a minor-groove binding mode. These experimental findings were corroborated by molecular docking studies targeting B-DNA (PDB: 1BNA), where the BODP preferentially bound to the AT-rich minor groove region with a binding energy of 8.74 kcal/mol. Molecular dynamics simulations over 100 ns indicated the complex's structural stability and revealed consistent hydrogen bonding and electrostatic interactions. MM/PBSA analysis indicated favorable binding energetics, dominated by electrostatic forces.
Overall, BODP shows in vitro antioxidant activity in a DPPH assay, measurable antimicrobial inhibition against the tested microorganisms, and convergent experimental–computational evidence supporting non-intercalative minor-groove DNA binding. These findings primarily provide a structure-informed mechanistic reference for future analogue-based investigations.