In this present work, a new compound 1‐({2,4,6‐trimethyl‐3,5‐bis[(2‐oxo‐2H‐pyridin‐1‐yl)methyl]phenyl}methyl)‐2H‐pyridin‐2‐one hydrate (M3P) has been synthesized and characterized by IR, ¹H, and ¹³C NMR and single‐crystal X‐ray diffraction analysis. The molecular geometry, frontier molecular orbital energies, and thermodynamic properties of the title molecule were explored using density functional theory (DFT) calculation via B3LYP method with 631++G (d,p) basis set. The compound (M3P) crystallizes in the space group of P‐1 with unit cell parameter a = 9.8224(12) Å, b = 11.6383(14) Å, c = 11.8865(14) Å, α = 64.6410(10)°, β = 81.156(2)°, γ = 69.5910(10)°, V = 1150.8(2) Å3, and Z = 2. Furthermore, Hirshfeld surface analysis was performed to observe better intermolecular interactions in the crystal packing. The nature of the interaction of M3P with DNA and BSA protein was studied using molecular docking analysis. DNA binding studies were also done using UV spectrophotometric method. The compound moderately binds with CT‐DNA which is comparable with the docking results. in vitro anti‐microbial activities against some bacterial and fungal strains were investigated. M3P shows good response against bacteria Pseudomonas aeruginosa and Klebsiella pneumonia and fungi Candida albicans and Aspergillus niger.

中文翻译：

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1,3-，5-三（溴甲基）-2-，4,6-三甲苯与2-吡啶酮的实验和理论研究

在本工作中，新化合物1-（{2,4,6-三甲基-3,5-双[（2-氧代-2H-吡啶-1-基）甲基]苯基}甲基）-2H-吡啶-合成了2一水合物（M3P），并通过IR，¹ H和^{13对其进行}了表征C NMR和单晶X射线衍射分析。使用密度泛函理论（DFT）通过631 ++ G（d，p）基集的B3LYP方法，通过密度泛函理论（DFT）计算，探索了标题分子的分子几何结构，前沿分子轨道能量和热力学性质。化合物（M3P）在P-1的空间群中结晶，其晶胞参数为a = 9.8224（12）Å，b = 11.6383（14）Å，c = 11.8865（14）Å，α= 64.6410（10）°， β= 81.156（2）°，γ= 69.5910（10）°，V = 1150.8（2）Å3，Z =2。此外，进行了Hirshfeld表面分析，以观察晶体堆积中更好的分子间相互作用。使用分子对接分析研究了M3P与DNA和BSA蛋白相互作用的性质。DNA结合研究也使用紫外分光光度法进行。该化合物可与CT‐DNA适度结合，这与对接结果相当。研究了对某些细菌和真菌菌株的体外抗菌活性。M3P对细菌表现出良好的反应铜绿假单胞菌和肺炎克雷伯菌和真菌白色念珠菌和黑曲霉。