Abstract：
BACKGROUND: The advancement in the development of second-generation drugs in the field of antihistamines represents a significant milestone in the management of allergic diseases, targeting the effects of histamine. The efficacy of bilastine in treating allergic disorders has sparked interest in investigating its polymorphism, a crucial property that impacts quality, safety, and effectiveness as per regulatory guidelines. This study examines the polymorphism of bilastine, focusing on two crystalline forms labeled as Form I and Form II. Utilizing advanced analytical techniques, the research explores the structural characteristics and molecular interactions within these forms. Geometric parameters, such as bond lengths, bond angles, and torsion angles, are examined to comprehend molecular conformations and crystal packing arrangements. Hydrogen bonding, covalent bonds, and van der Waals forces contribute to the unique supramolecular arrangements in these forms. This study provides a significant contribution to understanding bilastine\'s polymorphism, offering critical insights to researchers and regulatory bodies to ensure the quality, efficacy, and safety of antihistamine products.
METHODS: The molecular conformation of two bilastine forms was obtained through DFT with the exchange-correlation functional M06-2X and the 6-311 + + G(d,p) basis set, and the results were compared with the experimental X-ray. The atomic coordinates were obtained directly from the crystalline structures, and charge transfer was also investigated using frontier molecular orbitals (HOMO and LUMO), and MEP map in order to evaluate the energies associated with charge transfers and regions of high electron affinity. The geometric and topological parameters and intermolecular interactions in the crystals were analyzed using Hirshfeld Surface.
METHODS: The molecular conformation of two bilastine forms was obtained through DFT with the exchange-correlation functional M06-2X and the 6-311 + + G(d,p) basis set, and the results were compared with the experimental X-ray. The atomic coordinates were obtained directly from the crystalline structures, and charge transfer was also investigated using frontier molecular orbitals (HOMO and LUMO), and MEP map in order to evaluate the energies associated with charge transfers and regions of high electron affinity. The geometric and topological parameters and intermolecular interactions in the crystals were analyzed using Hirshfeld Surface.
摘要：
背景：抗组胺药领域第二代药物的开发进展代表了过敏性疾病管理的重要里程碑，靶向组胺的作用。比拉斯汀在治疗过敏性疾病中的功效引起了人们对研究其多态性的兴趣，影响质量的关键属性，安全,以及根据监管准则的有效性。本研究检查了比拉斯汀的多态性，集中于标记为形式I和形式II的两种结晶形式。利用先进的分析技术，该研究探索了这些形式中的结构特征和分子相互作用。几何参数,例如键长，键合角,和扭转角，进行检查以了解分子构象和晶体堆积排列。氢键,共价键,范德华力有助于这些形式中独特的超分子排列。这项研究为理解比拉斯汀的多态性做出了重大贡献，为研究人员和监管机构提供关键见解，以确保质量，功效,和抗组胺产品的安全性。
方法：通过DFT获得了具有交换相关功能M06-2X和6-311G（d，P)基础设置，并将结果与实验X射线进行比较。原子坐标是直接从晶体结构中获得的，并且还使用前沿分子轨道（HOMO和LUMO）研究了电荷转移，和MEP图，以评估与电荷转移和高电子亲和力区域相关的能量。使用HirshfeldSurface分析了晶体中的几何和拓扑参数以及分子间相互作用。
方法：通过DFT获得了具有交换相关功能M06-2X和6-311G（d，P)基础设置，并将结果与实验X射线进行比较。原子坐标是直接从晶体结构中获得的，并且还使用前沿分子轨道（HOMO和LUMO）研究了电荷转移，和MEP图，以评估与电荷转移和高电子亲和力区域相关的能量。使用HirshfeldSurface分析了晶体中的几何和拓扑参数以及分子间相互作用。
