Synthetic therapeutic peptides (STP) are intensively studied as new-generation drugs, characterized by high purity, biocompatibility, selectivity and stereochemical control. However, most of the studies are focussed on the bioactivity of STP without considering how the formulation actually used for therapy administration could alter the physico-chemical properties of the active principle. The aggregation properties of a 20-mer STP (Ac-His-Ala-Arg-Ile-Lys-D-Pro-Thr-Phe-Arg-Arg-D-Leu-Lys-Trp-Lys-Tyr-Lys-Gly-Lys-Phe-Trp-NH₂), showing antitumor activity, were investigated by optical spectroscopy and atomic force microscopy imaging, as itself (CIGB552) and in its therapeutic formulation (CIGB552TF). It has found that the therapeutic formulation deeply affects the aggregation properties of the investigated peptide and the morphology of the aggregates formed on mica by deposition of CIGB552 and CIGB552TF millimolar solutions. Molecular dynamics simulations studied the first steps of CIGB552 aggregation under physiological ionic strength conditions (NaCl 150 mM), showing that peptide oligomers, from dimers to tetramers, are preferentially formed in this environment. Interestingly, cell viability assays performed on H-460 cell lines indicate a major antiproliferative activity of the peptide in its therapeutic formulation with respect to the peptide aqueous solution.

中文翻译：

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配方很重要！肽 CIGB552 本身及其治疗配方的光谱和分子动力学研究

合成治疗肽（STP）作为新一代药物被深入研究，具有高纯度、生物相容性、选择性和立体化学控制的特点。然而，大多数研究都集中在 STP 的生物活性上，而没有考虑实际用于治疗给药的制剂如何改变活性成分的物理化学性质。20-mer STP (Ac-His-Ala-Arg-Ile-Lys-D-Pro-Thr-Phe-Arg-Arg-D-Leu-Lys-Trp-Lys-Tyr-Lys-Gly-的聚集特性赖氨酸-苯丙氨酸-色氨酸-NH ₂)，显示出抗肿瘤活性，通过光谱学和原子力显微镜成像对其本身 (CIGB552) 及其治疗配方 (CIGB552TF) 进行了研究。已经发现，治疗制剂对所研究肽的聚集特性和通过 CIGB552 和 CIGB552TF 毫摩尔溶液沉积在云母上形成的聚集体的形态有很大影响。分子动力学模拟研究了 CIGB552 在生理离子强度条件（NaCl 150 mM）下聚集的第一步，表明从二聚体到四聚体的肽寡聚体优先在这种环境中形成。有趣的是，对 H-460 细胞系进行的细胞活力测定表明肽在其治疗制剂中相对于肽水溶液具有主要的抗增殖活性。