Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny
Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny
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氢键相互作用对农药化合物 4-硝基邻苯二甲酸分子性质的影响：实验密度泛函理论计算、电子局域函数、局域轨道定位分析和分子对接审查
DOI：
10.1080/00387010.2022.2080227
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发表时间：
2022
影响因子：
1.7
通讯作者：
V. Jothy
中科院分区：
文献类型：
--
作者：
P. Divya;P. Muthuraja;M. Dhandapani;V. Jothy
摘要硝基芳香族化合物广泛应用于医药、农药、增塑剂、偶氮染料和炸药的生产。由于几种杀虫剂如对硫磷、甲基对硫磷和杀虫硫磷的水解，硝基酚类化合物可以在土壤中积累，从而对生物系统产生有利的影响。在优化的几何构型中，硝基和二元酸与环状体系的超共轭增加了芳香族体系的电子密度。电子局域函数和局域轨道定位符分析在表明由于该区域存在共价键、孤立电子对或核壳而导致电子高度局域化的区域具有价值。在核磁共振分析中，高脱硫区的信号清楚地表明化合物中存在羧基碳。根据振动归属，展宽和红移描述了分子间氢键的水平。体外抑菌实验结果表明，4株菌株的抗菌活性均随化合物浓度的增加而增强，菌株的抑菌率也随化合物浓度的增加而增强。从分子对接和体外抑菌活性来看，该化合物具有抗菌活性，是一种农药。
Abstract Nitroaromatic compounds are expansively used in the manufacturing of pharmaceuticals, pesticides, plasticizers, azo dyes and explosives. Nitrophenolic compounds can accumulate in the soil as a result of hydrolysis of several insecticides such asparathion, methyl parathion, and fenitrothion which can cause propitious effects to the biological systems. In optimized geometry hyperconjugation of nitro and dicarboxylic acid groups with the ring system increases the electron density of the aromatic system. Electron localized Function and Localized orbital Locator Analysis has value in a region wherein indicates high localization of electrons due to the presence of covalent bond, a lone pair of electrons or a nuclear shell in that region. In Nuclear Magnetic Resonance analysis signals in highly deshielded region clearly indicates the presence of carboxylic carbon in the compound. From vibrational assignments, broadening and red shifting depicts the level of intermolecular hydrogen bonding. In-vitro antimicrobial activity results clearly reveal that in all the four strains, activity increases with increase in compound concentration and the inhibition of the strains also increases. From both molecular docking and In-vitro Antimicrobial Activity the title compound can be certified that it inhibits antimicrobial activity and it is a pesticide.