Computational Study of Molecular Electrostatic Potential, Drug Likeness Screening and Structure-Activity/Property Relationships of Thiazolidine-2,4-Dione Derivatives

Sihem Medjahed; Salah Belaidi; Salim Djekhaba; Noureddine Tchouar; Aicha Kerassa

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Computational Study of Molecular Electrostatic Potential, Drug Likeness Screening and Structure-Activity/Property Relationships of Thiazolidine-2,4-Dione Derivatives

机译：噻唑烷-2,4-二酮衍生物的分子静电势，药物相似性筛选和结构活性/性质关系的计算研究

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Molecular geometry, electronic properties, effect of the substitution, and structure physical-chemistry relationship for thiazolidine-2,4-dione derivatives have been studied by density functional theory (DFT) theory. In the present work, the calculated values, namely, net charges, molecular electrostatic potential (MESP) contours/surfaces have also been drawn to explain the electronic activity of thiazolidine-2,4-dione, bond lengths, dipole moments, heats of formation, Quantitative structure-activity relationship (QSAR) properties, Lipinski's and Veber's parameters, Ligand efficiency (LE), Lipophilic Efficiency (LipE), etc., are reported and discussed in this paper.

机译：通过密度泛函理论（DFT）理论研究了噻唑烷-2,4-二酮衍生物的分子几何结构，电子性质，取代作用以及结构物理化学关系。在本工作中，还绘制了计算值，即净电荷，分子静电势（MESP）轮廓/表面，以解释噻唑烷-2,4-二酮的电子活性，键长，偶极矩，形成热。本文报道并讨论了定量构效关系（QSAR）特性，Lipinski和Veber参数，配体效率（LE），亲脂效率（LipE）等。

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《Journal of Bionanoscience》 |2016年第2期|共9页
作者
Sihem Medjahed; Salah Belaidi; Salim Djekhaba; Noureddine Tchouar; Aicha Kerassa;
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正文语种 eng
中图分类生物大分子的结构和功能;
关键词
Thiazolidine-2; 4-Dione; MESP; MPO; Lipinski Rule; QSAR Properties;

机译：噻唑烷-2;4-二酮;MESP;MPO;Lipinski法则;QSAR性质;

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1. Computational Study of Molecular Electrostatic Potential, Drug Likeness Screening and Structure-Activity/Property Relationships of Thiazolidine-2,4-Dione Derivatives [J] . Sihem Medjahed, Salah Belaidi, Salim Djekhaba, Journal of Bionanoscience . 2016,第2期

机译：噻唑烷-2,4-二酮衍生物的分子静电势，药物相似性筛选和结构活性/性质关系的计算研究
2. Design, synthesis and molecular modeling studies of novel thiazolidine-2,4-dione derivatives as potential anti-cancer agents [J] . Vivek Asati, Sanjay Kumar Bharti Journal of Molecular Structure . 2018,第期

机译：新型噻唑烷-2,4-二酮衍生物作为潜在抗癌剂的设计，合成及分子建模研究
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4. Spectroscopic and Computational approach for the Structure - Property relationship of Hydantoin drug impurity : l-methyl-5,5-diphenylimidazolidine-2, 4-dione [C] . S Anil Kumar, BL Bhaskar International Conference on Advances in Materials and Manufacturing Applications . 2020

机译：乙内蛋白药物杂质结构性质关系的光谱和计算方法：L-甲基-5,5-二苯基咪唑烷-2，4-二酮
5. Structure-activity relationships and thermodynamics of combretastatin A-4 and A-1 derivatives as potential inhibitors of tubulin polymerization. [D] . Mugabe, Benon E. 2006

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6. Design development drug-likeness and molecular docking studies of novel piperidin-4-imine derivatives as antitubercular agents [O] . Rajappan Revathi, Ramachandran Venkatesha Perumal, Karkala Sreedhara Ranganath Pai, 2015

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7. A theoretical study on the structure of thiazolidine-2,4-dione and its 5-substituted derivatives in the gas phase. Implications for the thiazolidine-2,4-dione -water complex [O] . Safi Zaki S. 2016

机译：气相中噻唑烷-2，4-二酮及其5-取代衍生物结构的理论研究。对噻唑烷-2,4-二酮-水络合物的影响
8. Quantitative Comparison of Molecular Electrostatic Potentials for Structure-Activity Studies [R] . Richard, A. M. 1991

机译：分子静电势的结构 - 活性研究的定量比较

Computational Study of Molecular Electrostatic Potential, Drug Likeness Screening and Structure-Activity/Property Relationships of Thiazolidine-2,4-Dione Derivatives

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