Abstract

We report herein the synthesis, quantum chemical electronic structure, Hirshfeld surface and molecular docking studies of 3-anisaldehyde thiosemicarbazone (I). The compound has been characterized by NMR (¹H, ¹³C) and IR spectroscopy. Hirshfeld surface analysis has been performed to understand the intermolecular interactions. The quantum chemical calculations show good consistency between the predicted and experimental parameters. Molecular docking studies of I with two different cancer target enzymes exhibit higher binding energy than its ortho substituted analogue.

Graphic abstract

Synthesis, spectroscopic characterization, quantum chemical calculations, Hirshfeld surface analysis and molecular docking studies have been investigated for the compound 3-anisaldehyde thiosemicarbazone (I). The theoretical results gave a better understanding of the molecular interactions and the docking results suggest I can be used for in vitro anticancer study.

中文翻译：

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DFT计算，Hirshfeld表面分析和3-茴香醛硫代半乳糖酮的对接研究

摘要

我们在这里报告了3-茴香醛硫代半脲（I）的合成，量子化学电子结构，Hirshfeld表面和分子对接研究。该化合物已通过NMR（¹ H，¹³ C）和IR光谱表征。进行了希尔希菲尔德表面分析以了解分子间的相互作用。量子化学计算显示出预测参数与实验参数之间的良好一致性。I与两种不同的癌症靶标酶的分子对接研究显示出比其邻位取代类似物更高的结合能。

图形摘要

研究了化合物3-茴香醛硫代半脲（I）的合成，光谱表征，量子化学计算，Hirshfeld表面分析和分子对接研究。理论结果更好地理解了分子间的相互作用，对接结果表明我可以用于体外抗癌研究。