Synthesis, computational screening, antidiabetic, antibacterial, DNA, pharmacokinetics/ ADMET analysis and molecular docking studies of pentamethylcyclopentadienyl ruthenium(III) carboxylate complex

The current study reports synthesis, characterization, computational investigation and biological evaluation of designed pentamethylcyclopentadienyl ruthenium(III) carboxylate complex [Ru*Cp (TA)Cl]. Structural evaluation has been done via FTIR, UV–Visible, ¹HNMR and elemental analysis. The obtained Δυ (υ_as COO^- – υ_sm COO^-) findings found as 244 cm^-1, which explore bidendate mode of carboxylate moiety. Quantum computations were performed utilizing the DTF / B3LYP methodology to determine structural parameters. Vibrational frequency computations were performed using basis set (B3LYP / 6–31 G (d, p) LanL2DZ), based on total energy distribution (TED) of vibrational mode, which was calculated using scaled quantum mechanics (SQM). In FMO calculations, lower energy gap [LUMOHOMO] was used to evaluate global reactivity parameters (GPR), charge transfer, and bioactivity. Structural-activity relationship (SAR) was employed to explain how in vitro biological activity results supported in silico findings. The SSDNA-binding constant 3.3 × 10⁶ ± 2.73 M^-1 indicated strong biding potential of [Ru*Cp (TA)Cl] with DNA which was corroborated by docking score -6.62 Kcal/mol. Studied complex has considerable antibacterial potency with Bacillus subtilis (5ZW4) exhibiting activity index 90.12 ± 0.07 % (p < 0.05) with 1C50 = 5.43 ± 0.02 mM and binding affinity equal to -9.93 Kcal/mol. The complex has lower α-amylase inhibitory potential compared to conventional drug. Predictive pharmacokinetic parameters indicate that the metal complex has desirable drug-like qualities, making as interesting candidates for future therapeutic development.