The use of topological indices to predict thermodynamic properties of amino acids derivatives
Journal Title: Eurasian Chemical Communications - Year 2019, Vol 1, Issue 0
Abstract
In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties such as thermal energy Eth (J/mol) and heat capacity (CV J/mol. K) of amino acids is represented. The thermodynamic properties are taken from HF level using the ab initio 6-31G basis sets from the program package Gaussian 98. We have used Multiple Linear Regression (MLR) techniques and followed back ward regression analysis for obtaining properties. By analyzing the correlation between the indices in suitable models, the most suitable indicators for modeling properties were determined. The predictive powers of the models were discussed using leave-one-out (LOO) cross-validation. The obtained results show that combining of the two descriptors (J, 1X) could be used successfully for modeling and predicting the heat capacity (CV), and thermal energy (Eth) of amino acids derivatives.
Authors and Affiliations
Afsaneh Safari, Fatemeh Shafiei
Keywords
Related Articles
- EP ID EP658103
- DOI 10.33945/SAMI/ECC.2019.3.8
- Views 144
- Downloads 0
Green synthesis of silver nanoparticles using (Eryngium Campestre) leaf extract
Biological synthesis of metallic nanoparticles is considered as a fast, eco-friendly, affordable and easily scalable technology. Also, the nanoparticles produced by plants are very stable. In this study, the focus is on...
Electrospun polystyrene nanofiber adsorbent for solid phase extraction of phenol as its quinoid derivative from aqueous solutions
In the present study, polystyrene nanofibers (PS NFs) were synthesized by electrospinning method and used as adsorbent in solid phase extraction of phenol from aqueous solutions. Phenol was reacted with 4-aminoantipyrine...
A comparative QSAR study of aryl-substituted isobenzofuran-1(3H)-ones inhibitors
A comparative workflow, including linear and non-linear QSAR models, was carried out to evaluate the predictive accuracy of models and predict the inhibition activity of a series of aryl-substituted isobenzofuran-1(3H)-o...
The Synthesis of silver nanoparticles using Beetroot extract and its antibacterial and catalytic activity
Silver nanoparticles (NPs) have been synthesized by aqueous Beetroot extract. Effective parameters on the synthesis of silver NPs like pH, extract volume, silver nitrate concentration and time of reaction have been inves...
Comparison of new optical sensor based on triazene ligand immobilized on PVC and triacetylcellulose membranes for Hg (II) Ion
For spectrophotometric analysis of Hg (II) ions, we have used and compared two membranes preparation methods using different polymer; one is poly(vinyl chloride) (PVC) and the other is triacetylcellulose (TAC). In the ca...