The study on QSAR and relations between molecular descriptors of 5, 8-quinoline quinones derivatives

IF 1 Q3 MULTIDISCIPLINARY SCIENCES gazi university journal of science Pub Date : 2022-10-07 DOI:10.35378/gujs.1051216

Y. Gülseven Sıdır, İ. Sıdır

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Abstract

Abstract In this study, some electronic, hydrophobic and thermochemical parameters of 28 different 5,8-quinolinequinone derivatives having diverse substituents have been calculated by using DFT (B3LYP)/6-31G(d, p) method and basis set. Relationships between different molecular descriptors have been studied by using molecular polarizability (α), dipole moment (μ), EHOMO, ELUMO, molecular volume (Vm), ionization potential (IP), electron affinity (EA), electronegativity (χ), molecular hardness (η), molecular softness (S), electrophilic index (ω), molar refractivity (MR), octanol–water partition coefficient (log P), thermochemical properties (entropy (Se), capacity of heat (C)); as to investigate activity relationships with molecular structure. In addition, the QSAR/QSPR between molecular properties and biological activity (anti-proliferative and anti-inflammatory activity) has been investigated, where R, R2, F, P and RMSE have taken into account in order to find a statistically correct model in QSAR studies. The dependence of the electronegativity parameter on both electronic and thermochemical parameters is found to be the most correlated parameter.

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5,8 -喹啉类醌类衍生物的QSAR及分子描述符关系研究

摘要本文采用DFT (B3LYP)/6-31G(d, p)方法和基集计算了28种不同取代基的5,8-喹啉醌衍生物的电子、疏水性和热化学参数。利用分子极化率(α)、偶极矩(μ)、EHOMO、ELUMO、分子体积(Vm)、电离势(IP)、电子亲和性(EA)、电负性(χ)、分子硬度(η)、分子柔软度(S)、亲电指数(ω)、摩尔折射率(MR)、辛醇-水分配系数(log P)、热化学性质(熵(Se)、热容(C))研究了不同分子描述符之间的关系;探讨活性与分子结构的关系。此外，我们还研究了分子特性与生物活性(抗增殖和抗炎活性)之间的QSAR/QSPR，其中考虑了R、R2、F、P和RMSE，以便在QSAR研究中找到一个统计正确的模型。电负性参数对电子和热化学参数的依赖性是最相关的参数。

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来源期刊

gazi university journal of science MULTIDISCIPLINARY SCIENCES-

CiteScore

1.60

自引率

11.10%

发文量

期刊介绍： The scope of the “Gazi University Journal of Science” comprises such as original research on all aspects of basic science, engineering and technology. Original research results, scientific reviews and short communication notes in various fields of science and technology are considered for publication. The publication language of the journal is English. Manuscripts previously published in another journal are not accepted. Manuscripts with a suitable balance of practice and theory are preferred. A review article is expected to give in-depth information and satisfying evaluation of a specific scientific or technologic subject, supported with an extensive list of sources. Short communication notes prepared by researchers who would like to share the first outcomes of their on-going, original research work are welcome.