Antimicrobial resistance requires the development of new strategies to effectively control bacterial infections. In this work, a series of sixteen short antimicrobial peptide derivatives was synthesized by solid-phase peptide synthesis (SPPS), introducing minimal structural modifications aimed at modulating biological activity and toxicity. The peptides were evaluated for antibacterial activity against Staphylococcus aureus and Pseudomonas aeruginosa, including both reference and clinical strains, together with cytotoxicity and hemolysis assays. The datasets supporting this evaluation are here reported and demonstrate the efficacy of the synthesized compounds. The applied structural modifications, such as halogenation, bulky alkyl substitutions, and amino acid replacements, were investigated in relation to their impact on peptide–membrane interactions. Molecular dynamics simulations, here reported as dataset, were performed to explore the structural features governing peptide–membrane interactions, highlighting the contribution of amphipathic arrangements and π–π interactions in membrane association.

Inexpensive nitrogen-based bidentate pyridinium amidate ligands with simple Pd(II) salts generate in situ Pd(0) catalysts that efficiently promote Suzuki–Miyaura cross-coupling of aryl iodides and bromides. Operating at very low palladium loadings (0.1–0.005 mol%) with TONs up to 17800, the reactions give high yields (51–96%) using K2CO3 in a green hydroxyethyl pyrrolidone/water (6:4) solvent mixture. The protocol minimizes metal residues, allows >90% palladium recovery and reduces PMI from 30 to 8. DFT studies indicate transmetalation as the rate-determining step.