In Mexico, breast cancer is the leading cause of cancer death among women. The growing increase in the disease is closely related to the aging of the population and a higher prevalence of risk factors among the female population. Currently, breast cancer is one of the main health problems for women over 40 years of age. Conventional cancer therapies face significant challenges such as poor bioavailability and intrinsic toxicity. The replacement of a carbon–hydrogen and carbon–oxygen bond with a carbon–fluorine bond in medicinally active compounds has often been found to introduce or improve desirable pharmacological properties, such as higher metabolic stability. Fluorine imparts desirable characteristics to the drug modulating both the pharmacokinetics and pharmacodynamics properties. There are many examples of the use of fluorine to modify physical properties, binding characteristics, and metabolic disposition. Molecular Modeling techniques can predict the properties and behavior of new drugs. In this work, the modification of Tamoxifen’s structures, which belong to the family of selective estrogen receptor modulators (SERMs) used against breast cancer, was done by including fluorine (F) atoms replacing the hydrogen (H) ones in specific sites defined by the computational calculations’ progress. The new drugs were studied by determining their molecular structures and properties by considering Density Functional Theory (DFT) and calculating the parameters associated with chemical reactivity by resorting to Conceptual DFT. In a complementary way, the pharmacokinetics and bioavailability of the newly generated molecules were established using some commonly available Cheminformatics tools.

在墨西哥，乳腺癌是女性癌症死亡的主要原因。该病的不断增加与人口老龄化和女性人群中危险因素的患病率较高密切相关。目前，乳腺癌是40岁以上女性的主要健康问题之一。传统的癌症治疗面临着生物利用度差和内在毒性等重大挑战。人们经常发现，在药用活性化合物中用碳氟键取代碳氢键和碳氧键可以引入或改善所需的药理学特性，例如更高的代谢稳定性。氟赋予药物调节药代动力学和药效学特性的理想特性。有许多使用氟来改变物理性质、结合特性和代谢特性的例子。分子建模技术可以预测新药的特性和行为。在这项工作中，他莫昔芬属于用于治疗乳腺癌的选择性雌激素受体调节剂 (SERM) 家族，其结构的修饰是通过在由计算的进展。通过考虑密度泛函理论（DFT）确定其分子结构和性质并利用概念DFT计算与化学反应性相关的参数来研究新药物。以互补的方式，