Understanding the ways of interaction of a drug with a biological target is crucial in the pharmacology field. One methodology that allows the simulation of new drugs under in vitro conditions is the classical molecular dynamics (MD) method. However, MD simulations in systems containing metallodrugs are challenging due to the lack of specific parameters found in the literature. In this work, we propose and model a new possible anticancer platinum(II) complex: cis‐dichloro(2‐aminomethylpyridine)platinum(II) bonded to 2‐(4′‐amino‐2′‐hydroxyphenyl)benzothiazole (AHBT). The developed model consists of a new set of AMBER force field parameters based on density functional theory (DFT) calculations. The extensive validation of the parameter set shows that it adequately describes the structural properties of the complex. Overall, we expect this work to contribute significantly to future MD simulations of Pt(II) complexes in biological targets that are still not well explored, mainly due to the few parameters found in the literature.

中文翻译：

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2-（4'-氨基-2'-羟苯基）苯并噻唑的Pt（II）配合物新力场的参数化和验证

在药理学领域，了解药物与生物靶标相互作用的方式至关重要。一种允许在体外条件下模拟新药的方法是经典分子动力学（MD）方法。但是，由于缺乏文献中发现的特定参数，在含金属药物的系统中进行MD模拟具有挑战性。在这项工作中，我们提出并建模了一种新的可能的抗癌铂（II）复合物：与2-（4'-氨基-2'-羟基苯基）苯并噻唑（AHBT）结合的顺-二氯（2-氨基甲基吡啶）铂（II）。开发的模型由基于密度泛函理论（DFT）计算的一组新的AMBER力场参数组成。对参数集的广泛验证表明，它可以充分描述复合物的结构特性。全面的，