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硫含有化衍生物的光谱表征,分子对接和机器学习研究

Soni Shukla¹, Poonam Rawat¹, Pulkit Sharma¹

¹Department of Chemistry, University of Lucknow, Lucknow-226007, Uttar Pradesh, India. abhabishnoi5@gmail.com.

Physical chemistry chemical physics : PCCP

|October 9, 2023

概括

本研究使用计算方法探讨了 thiosemicarbazide (TSCZ) 和 thiocarbohydrazide (TCHZ) 衍生物. 这些化合物显示出非线性光学应用的前景,并具有针对细菌的潜在抗菌活性.

科学领域:

计算化学的计算化学
材料科学材料科学材料科学
药用化学医学化学

背景情况:

机器学习在化学中越来越多地用于结构属性评估.
化基化 (TSCZ) 和化碳化 (TCHZ) 的化衍生物因其多样化的化学特性而引起人们的兴趣.

研究的目的:

使用in silico方法研究TSCZ和TCHZ衍生品的结构-属性关系.
评估它们在非线性光学 (NLO) 应用和抗菌活性方面的潜力.

主要方法:

使用光谱技术 (UV-vis) 来阐明分子结构.
进行了自然债券轨道 (NBO) 分析,以了解电荷转移.
计算计算评估了第一个超极化 (β0) 和全球电友性.
对细菌标蛋白进行了分子对接研究 (PDB ID: 2WJE, 6CLU).

主要成果:

紫外线光谱显示了具有高灭绝系数的强电荷转移过渡.
根据NBO分析,由于轨道重叠,导致了分子内电荷转移.
TSCZ和TCHZ表现出显著的第一个超极化能力,超过尿素,表明NLO潜力.
观察到强烈的电友性行为,表明在合成新的异环化合物中具有实用性.
接研究预测了与Streptococcus pneumoniae和Staphylococcus aureus向蛋白质的有利结合能量.

结论:

TSCZ和TCHZ衍生品是NLO应用的合适候选者.
这些化合物显示出作为新型异环合成的前体的潜力.
研究的分子显示出抗微生物药物开发的前景,用于对抗格拉姆阳性细菌.

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