Electronic structure of 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine derivatives are investigated theoretically using B3LYB/6-31G (d,p) method. The energy gap between HOMO-LUMO and several thermodynamic properties in the ground state are calculated by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G basis sets. A series of pyridinyl thiazoles were synthesized and characterized. The molecular docking studies were done using PyRx virtual screening tool in the active site of Hepg-2 (PDB code 4mmh) to study the hydrogen bonding interaction of these analogs. ADME properties and the hydrophobicity are found to be critical for activity. It is observed that all the synthesized compounds can be used orally as good drug candidates and the docking scores are comparable to the standard compounds. The compound C3 is found to have the highest activity against the cancer (PDB code: 4mmh) protein.

中文翻译：

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3-(2-arylamino-4-aminothiazol-5-oyl)pyridine 衍生物的合成、DFT 计算、NBO 分析和对接研究

使用 B3LYB/6-31G (d,p) 方法从理论上研究 3-(2-arylamino-4-aminothiazol-5-oyl)pyridine 衍生物的电子结构。HOMO-LUMO与基态几种热力学性质之间的能隙是通过B3LYP混合密度泛函理论（DFT）方法和6-31G基组计算得出的。合成并表征了一系列吡啶基噻唑。分子对接研究是在 Hepg-2 的活性位点（PDB 代码 4mmh）中使用 PyRx 虚拟筛选工具完成的，以研究这些类似物的氢键相互作用。发现 ADME 特性和疏水性对活性至关重要。观察到所有合成的化合物都可以作为良好的候选药物口服使用，并且对接分数与标准化合物相当。