This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound’s orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule’s spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H⋯X contacts, are spotlighted, underscoring their role in the crystal’s inherent stability and characteristics. Energy framework computations and density functional theory (DFT) analyses elucidate the prevailing forces in the crystal and reveal geometric optimization facets and molecular reactivity descriptors. Emphasis is given to the exploration of frontier molecular orbitals (FMOs), aromaticity, and π–π stacking capacities. The research culminates in distinguishing electron density distributions, aromatic nuances, and potential reactivity hotspots, providing a holistic view of the compound’s structural and electronic landscape. Concurrently, molecular docking investigates its interaction with the lipoprotein-associated phospholipase A2 protein. Notably, the compound showcases significant interactions with the protein’s active site. Molecular dynamics simulations reveal the compound’s influence on protein stability and flexibility. Although the molecule exhibits strong inhibitory potential against Lp-PLA2, its drug development prospects face challenges related to solubility and interactions with drug transport proteins.

中文翻译：

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2-甲氧基-4,6-二苯基烟腈的综合结构、功能和 ADMET 分析：X 射线衍射、分子对接、动态模拟和高级计算见解的融合

本研究采用 X 射线衍射 (XRD) 和复杂的计算方法，系统地研究了 2-甲氧基-4,6-二苯基烟腈的分子结构和电子特性。XRD 结果验证了该化合物在 P21212 空间群中的斜方结晶，该空间群由吡啶核心和两侧苯环组成。该研究利用三维赫什菲尔德表面解码了分子的空间属性，并得到详尽的统计评估的进一步支持。关键的相互作用，例如 π-π 堆积和 H⋯X 接触，受到关注，强调了它们在晶体固有稳定性和特性中的作用。能量框架计算和密度泛函理论 (DFT) 分析阐明了晶体中的主要作用力，并揭示了几何优化方面和分子反应性描述符。重点是前沿分子轨道（FMO）、芳香性和 π-π 堆积能力的探索。该研究最终区分了电子密度分布、芳香细微差别和潜在的反应热点，提供了化合物结构和电子景观的整体视图。同时，分子对接研究了其与脂蛋白相关磷脂酶 A2 蛋白的相互作用。值得注意的是，该化合物表现出与蛋白质活性位点的显着相互作用。分子动力学模拟揭示了该化合物对蛋白质稳定性和灵活性的影响。尽管该分子对 Lp-PLA2 表现出强大的抑制潜力，但其药物开发前景面临与溶解度和与药物转运蛋白相互作用相关的挑战。