Exploring the experimental and theoretical aspects of 2-[2-(diphenylmethylidene)hydrazine]-N-methyl-N-phenylhydrazine-1-carbothioamide

Q4 Earth and Planetary Sciences
K.G. Sangeetha, K.K. Aravindakshan
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引用次数: 0

Abstract

In the present study, 2-[2-(Diphenylmethylidene) hydrazine]-N-methyl-N-phenylhydrazine-1-carbothio amide (H2L) and its Mn(II) complex were synthesized. Mn(II) complex was characterized by elemental analysis, magnetic susceptibility, spectral and thermal studies. Single crystals of [Mn(HL)2].H2O is resolved by X-ray diffraction studies. A crystal with dimensions of 0.600 x 0.510 x 0.420 mm3 was used for collecting the data. [Mn(HL)2].H2O crystallizes with two molecules per asymmetric unit into a triclinic crystal system with a space group of P-1. In silico assessment of oral bioavailability, bioactivity scores, ADME, drug-likeness and medicinal chemistry friendliness were computed. The compound obeyed Lipinski’s rule. A molecular docking study of the compound was performed using the GLIDE Program. It proposes that this molecule is a promising candidate for the cancer drug discovery process. Simultaneously, the quantum chemical parameters of the title compound were calculated using DFT (B3LYP)/6-31+G (d,p) with the Gaussian 09 software package.
探索2-[2-(二苯基甲基)肼]- n -甲基- n -苯基肼-1-碳硫酰胺的实验和理论方面
本文合成了2-[2-(二苯基甲基)肼]- n -甲基- n -苯基肼-1-碳硫酰胺(H2L)及其配合物Mn(II)。通过元素分析、磁化率、光谱和热研究对Mn(II)配合物进行了表征。[Mn(HL)2]单晶。通过x射线衍射研究可以分辨出水。使用尺寸为0.600 x 0.510 x 0.420 mm3的晶体收集数据。(Mn (HL) 2)。H2O结晶时,每个不对称单元有两个分子,形成一个空间群为P-1的三斜晶系。计算机评价口服生物利用度、生物活性评分、ADME、药物相似度和药物化学友好性。这个化合物符合利平斯基的规则。利用GLIDE程序对该化合物进行了分子对接研究。这表明该分子是癌症药物发现过程中有希望的候选分子。同时,利用Gaussian 09软件包,利用DFT (B3LYP)/6-31+G (d,p)计算标题化合物的量子化学参数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
0.50
自引率
0.00%
发文量
195
审稿时长
4-8 weeks
期刊介绍: Information not localized
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