A Novel Methodology to Mimic Biological Properties using Ionic Liquids: An Extensive in silico Study

Mehta, Sumedha; Kuprasertkul, Nina; Wadawadigi, Akash

A Novel Methodology to Mimic Biological Properties using Ionic Liquids: An Extensive in silico Study

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Description

Paper discussing an extensive in silico study and a novel methodology to mimic biological properties using ionic liquids.

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21 p.

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Mehta, Sumedha; Kuprasertkul, Nina & Wadawadigi, Akash October 2014.

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This paper is part of the collection entitled: UNT Scholarly Works and was provided by the UNT College of Arts and Sciences to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 781 times. More information about this paper can be viewed below.

Authors

Mehta, Sumedha University of North Texas
Kuprasertkul, Nina University of North Texas
Wadawadigi, Akash University of North Texas

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UNT College of Arts and Sciences

The UNT College of Arts and Sciences educates students in traditional liberal arts, performing arts, sciences, professional, and technical academic programs. In addition to its departments, the college includes academic centers, institutes, programs, and offices providing diverse courses of study.

Degree Information

Department: Chemistry

Description

Paper discussing an extensive in silico study and a novel methodology to mimic biological properties using ionic liquids.

Physical Description

21 p.

Notes

Abstract: Chemistry-driven in silico methods were used to construct a methodology to elucidate ionic liquids (ILs) that simulate various biological barriers, using a predictive model known as the Abraham solvation parameter model. A PCA (principal component analysis) was performed on experimental data gathered from previous literature containing log P Abraham coefficient correlations of 673 ILs and 29 biological systems. The resulting scatter plot indicated which ILs had the most potential to successfully replace these systems during testing. The liquid, 1-(2-hydroxyethyl)-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([EtOHMIm]⁺[FAP]⁻) was found to simulate several partitioning systems in the human body. We formulated linear equations using log P values of [EtOHMIm]⁺[FAP]⁻ and barriers including the blood-brain, blood-liver, and blood-fat. It was found that the trio could be effectively mimicked by [EtOHMIm]⁺[FAP}⁻. The procedure was rerun for aquatic organisms to produce IL mimics for Daphnia pulex, Carassius auratus, and Lepomis macrochirus, proving our mechanism's versatility. Statistical analysis, employing test and training methods, produced standard deviation (SD), absolute average error (AAE) and average error (AE) values. Overall, this study resulted in computational data that could be further utilized to reduce the millions of dollars allocated to experimental biological testing, particularly drug testing, conducted on animals and humans.

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Language

English

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Paper

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Archival Resource Key: ark:/67531/metadc406347

Relationships

Bluegill Dataset, ark:/67531/metadc307525
Goldfish Dataset, ark:/67531/metadc307539
Biological Systems Dataset, ark:/67531/metadc330328
Blood Fat Solute Descriptors Dataset, ark:/67531/metadc307534
Blood Liver Organic Solute Descriptors Dataset, ark:/67531/metadc307538
Ionic Liquids Dataset, ark:/67531/metadc307526
Log LC Bluegill Dataset, ark:/67531/metadc307530
Log LC Daphnia pulex Dataset, ark:/67531/metadc307528
Log LC Goldfish Dataset, ark:/67531/metadc307536
Log P Blood Brain Dataset, ark:/67531/metadc307529
Log P Blood Fat Dataset, ark:/67531/metadc307527
Log P Blood Liver Dataset, ark:/67531/metadc307531
Organic Solvents Dataset, ark:/67531/metadc307533
Test and Training Bio Systems Dataset, ark:/67531/metadc307532
[Dataset Supplemental Material and References], ark:/67531/metadc330321

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UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.