Pyruvate:ferredoxin oxidoreductase (PFOR) is a key Achilles’ heel in anaerobic pathogens. We integrate electronic-structure calculations (DFT), cheminformatic QSAR metrics, and residue-resolved docking to distill a concise “recognition code” and translate it into practical design rules. Using nitazoxanide (Nita; ΔG_(bind) ≈ −10.0 kcal·mol⁻¹) as a well-established reference, productive binding requires a conserved triad: a hydrogen-bond donor addressing Thr-997 and Cys-840, a π–π stack with Phe-869, and a recurrent π–σ contact to Thr-997 that orients the scaffold. Deacetylation to tizoxanide unmasks the phenolic donor and raises local electrophilicity, yet it also slightly loosens pocket packing (−9.6 kcal·mol⁻¹). Strategic halogenation introduces a σ-hole interaction near Pro-29, tightening pose geometry without disrupting the donor network; the lead analogue yields −10.1 kcal·mol⁻¹, and two others match the reference by preserving the triad and hydrophobic belt. The result is a minimal, testable recipe—retain the phenolic donor, enforce Thr-997/Cys-840 and Phe-869, and add a calibrated halogen σ-hole—offering falsifiable predictions to surpass nitazoxanide and guiding synthesis and biophysical validation in targeted PFOR inhibition.

ZnO-nanorod-decorated Te/α-TeO ₂ nanosheet architecture with interfacial strain provides durable antimicrobial efficacy against multidrug-resistant bacteria and fungi, positioning it as a promising candidate for infection-resistant surface coatings.

The N,N′-Bis(salicylidene)-1,3-propanediamine Schiff base (Salpn) was synthesized, characterized, and assessed as a corrosion inhibitor for low-carbon steel (LCS) in a 0.5 mol L⁻¹ HCl solution. The study included chemical, electrochemical, and quantum mechanical methods to provide a comprehensive assessment. Experimental results revealed that the inhibition efficiency (IE) of Salpn increased with concentration, reaching a maximum of 69.1% at 300 ppm and 298 K, while a slight decrease to 64.3% was observed as the temperature increased. Tafel plot identified Salpn as a mixed-type inhibitor, while electrochemical impedance spectroscopy (EIS) revealed that the double layer capacitance decreased while the charge-transfer resistance increased as the concentration of Salpn increased. The thermodynamic study revealed that the adsorption of Salpn on the LCS surface follows the Langmuir isotherm model. The calculated standard free energy of adsorption (ΔG^°_ads) values ranged from −27.53 to −30.17 kJ mol⁻¹, confirming that the inhibition process occurs via a mixed mechanism involving both physisorption and chemisorption. The presence of a protective film on the LCS surface was suggested by SEM observations, while EDX analysis showed an increase in C, O, and N signals, providing further indication of the inhibitor’s integration into the surface layer. Density functional tight-binding (DFTB+) calculations supported the high inhibitory performance by showing a low hardness value (0.091 eV). The compound’s high global softness (σ = 10.989 eV⁻¹) suggested that it is an effective corrosion inhibitor. The Monte Carlo (MC) simulations demonstrated a strong interaction with a highly negative adsorption energy of −654.145 kJ mol⁻¹. These findings collectively validate Salpn as an effective and strongly adsorbing corrosion inhibitor.