This study reports synthesizing a new Schiff base compound and investigating its physical, chemical, and biological properties. And in this context, computational and some experimental methods have been used. The report is mainly composed of crystallographic structure identification, DFT calculations (NLO, HOMO-LUMO or FMOs, MEP, FTIR), intermolecular interactions (Hirshfeld surface, fingerprint analysis, non-covalent interactions), in silico biological evaluations (druggability, drug-likeness, bioavailability, ADME and toxicity, GI absorption and BBB penetration), and molecular docking studies. The calculations have been done using Gaussian, WinGx, Crystal Explorer, Mercury, SwissADME, ADMETlab, Pro-Tox II, AutoDock software, or tools. From the whole analyses, the following evaluations are uncovered about the title molecule • It has monoclinic crystal system and P2₁/n space group, and include four molecules in the unit cell • It is a soft, biological and chemical active molecule, and the intramolecular charge transfer is easy • There are no effective electrophilic positions, but it has nucleophilic centers • Hydrogen bonds and the other secondary interactions have been established in the supramolecular self-assembly • The drug-likeness score is good and there are no violations regarding the known rules such as Lipinski, Ghose, Veber, Egan, Muegge • The bioavailability score is also good and there is no violation from the accepted domain regions • It was found that the compound shows mutagenic toxicity among the many toxicity parameters • It can be human Cyclophilin D inhibitor candidate because it has some interactions with the known inhibitor (CsA)-structure (CypD) complex interactions. • The binding energy for the title molecule-CypD complex has been computed as -7.54 kcal/mol.

本研究报告合成了一种新的席夫碱化合物并研究了其物理、化学和生物特性。在这种情况下，已经使用了计算和一些实验方法。报告主要由晶体结构鉴定、DFT计算（NLO、HOMO-LUMO或FMOs、MEP、FTIR）、分子间相互作用（Hirshfeld表面、指纹分析、非共价相互作用）、in silico生物学评价（成药性、药物-相似性、生物利用度、ADME 和毒性、GI 吸收和 BBB 渗透）和分子对接研究。计算是使用 Gaussian、WinGx、Crystal Explorer、Mercury、SwissADME、ADMETlab、Pro-Tox II、AutoDock 软件或工具完成的。从整体分析来看，₁/n 空间群，在晶胞中包括四个分子 • 它是一种柔软的生物和化学活性分子，分子内电荷转移容易 • 没有有效的亲电位置，但它有亲核中心 • 氢键和在超分子自组装中建立了其他次级相互作用 • 药物相似性评分良好，没有违反已知规则，如 Lipinski、Ghose、Veber、Egan、Muegge • 生物利用度评分也很好，有不违反公认域 • 发现该化合物在许多毒性参数中显示出致突变毒性 • 它可以作为人类亲环蛋白 D 抑制剂候选物，因为它与已知抑制剂 (CsA)-结构 (CypD) 复合物相互作用有一些相互作用.• 标题分子-CypD 复合物的结合能计算为-7.54 kcal/mol。