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Lipophilicity, gas-phase optimized geometry, quantum chemical calculations, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (Z)-2-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one
Inorganic and Nano-Metal Chemistry ( IF 1.7 ) Pub Date : 2021-10-06 , DOI: 10.1080/24701556.2021.1983839
Khushbu K. Dodeja 1 , Yogesh O. Bhola 2 , Bhavesh N. Socha 3 , Mohammed Dawood Alalawy 4 , Rahul P. Dubey 3 , Sachin B. Pandya 1 , Taruna J. Padariya 1 , Y. T. Naliapara 1
Affiliation  

Abstract

The synthesis, optical characterization and crystal structure with biological activity of novel (Z)-2-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-3,4-dihydronaphthalen 1-(2H)-one (Z2H) has been reported. Crystal structure reports with monoclinic system and space group is P21/c. The extension of this work, stability and reactivity are explored using DFT platform with B3LYP[6-11G(d,p)] basic set. Mulliken charge and HOMO–LUMO energy result indicate that the charge transfer within the molecule. The strong and weak intermolecular interactions of Z2H have been systematically analyzed using Hirshfeld surface analysis. Interaction energy are carried out and indicate that the dispersion energy framework is dominated over the electrostatic energy-frameworks. Lipophilicity index (log P value) represents significant biological activity of the molecules. The molecular docking study confirmed good binding affinity of Z2H with DNA (1BNA), 1h3b and 2p4b.



中文翻译:

亲脂性、气相优化几何、量子化学计算、Hirshfeld 表面分析、能量框架和新型 (Z)-2-((3-(4-氯苯基)-1-苯基-1H-吡唑-4) 的分子对接研究-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one

摘要

新型(Z)-2-((3-(4-氯苯基)-1-苯基-1H-吡唑-4-基)亚甲基)-3,4-二氢萘1的合成、光学表征和具有生物活性的晶体结构-(2H)-1 (Z2H) 已被报道。单斜晶系和空间群的晶体结构报告为 P21/c。使用具有 B3LYP[6-11G(d,p)] 基本集的 DFT 平台探索了这项工作的扩展、稳定性和反应性。Mulliken 电荷和 HOMO-LUMO 能量结果表明分子内的电荷转移。已经使用 Hirshfeld 表面分析系统地分析了 Z2H 的强和弱分子间相互作用。进行了相互作用能并表明色散能框架在静电能量框架上占主导地位。亲脂性指数(log P 值)代表分子的显着生物活性。分子对接研究证实了 Z2H 与 DNA (1BNA)、1h3b 和 2p4b 的良好结合亲和力。

更新日期:2021-10-06
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