Recent Advances on Aqueous Solubility Prediction

Wang, Junmei; Hou, Tingjun

doi:10.2174/138620711795508331

Cited by 114 publications

(79 citation statements)

References 43 publications

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“…In order to calculate the E 0 of the hydroxy-substituted AQDS molecules (Fig 3c), the correlation between H f and E 0 was calibrated from experimental data of six well-characterized quinones 32 . Specifically, we employed the experimental values of the aqueous E 0 and computed H f of 1,2-benzoquinone, 1,4-benzoquione, 1,2-naphthoquinone, 1,4-naphthoquinone, 9,10-anthraquinone, and 9,10-phenanthrene 33 .…”

Section: Theory and Methodsmentioning

confidence: 99%

A metal-free organic–inorganic aqueous flow battery

Huskinson

Marshak

Suh

et al. 2014

Nature

1,405

1,331

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This paper can be cited as: B. Huskinson, M.P. Marshak, C. Suh, S. Er, M.R. Gerhardt, C.J. Galvin, X. Chen, A. Aspuru-Guzik, R.G. Gordon and M.J. Aziz, "A metal-free organicinorganic aqueous flow battery", Nature 505, 195-198 (2014).The formatted version of this manuscript can be found at the following link: http://www.nature.com/nature/journal/v505/n7482/full/nature12909.html A metal-free organic-inorganic aqueous flow batteryBrian Huskinson 1 *, Michael P. Marshak 1,2 *, Changwon Suh 2 , Süleyman Er 2,3 , Michael R. *These authors contributed equally to this work.As the fraction of electricity generation from intermittent renewable sources-such as solar or wind-grows, the ability to store large amounts of electrical energy is of increasing importance. Solid-electrode batteries maintain discharge at peak power for far too short a time to fully regulate wind or solar power output 1,2 . In contrast, flow batteries can independently scale the power (electrode area) and energy (arbitrarily large storage volume) components of the system by maintaining all of the electro-active species in fluid form 3-5 . Wide-scale utilization of flow batteries is, however, limited by the abundance and cost of these materials, particularly those using redox-active metals and precious metal electrocatalysts 6,7 . Here we describe a class of energy storage materials that exploits the favourable chemical and electrochemical properties of a family of molecules known as quinones. The example we demonstrate is a metal-free flow battery based on the redox chemistry of 9,10-anthraquinone-2,7-disulphonic acid (AQDS). AQDS undergoes extremely rapid and reversible two-electron two-proton reduction on a glassy carbon electrode in sulphuric acid. An aqueous flow battery with inexpensive carbon electrodes, combining the quinone/hydroquinone couple with the Br 2 /Br  redox couple, yields a peak galvanic power density exceeding 0.6 W cm Solutions of AQDS in sulphuric acid (negative side) and Br 2 in HBr (positive side) were pumped through a flow cell as shown schematically in Fig. 1a. The quinone-bromide flow battery (QBFB) was constructed using a Nafion 212 membrane sandwiched between Toray carbon paper electrodes (six stacked on each side) with no catalysts; it is similar to a cell described elsewhere (see figure 2 in ref. 7). We report the potential-current response (Fig. 1b) and the potential-power relationship ( measured with respect to the quinone side of the cell). As the SOC increased from 10% to 90%, the open-circuit potential increased linearly from 0.69 V to 0.92 V. In the galvanic direction, peak power densities were 0.246 W cm 2 and 0.600 W cm 2 at these same SOCs, respectively ( Fig. 1c). In order to avoid significant water splitting in the electrolytic direction, we used a cutoff voltage of 1.5 V, at which point the current densities observed at 10% and 90% SOCs were −2.25 A cm −2 and −0.95 A cm −2 , respectively, with corresponding power densities of −3.342 W cm −2 and −1.414 W cm −2 .In Fig. 2 we report the results of initial cy...

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Section: Theory and Methodsmentioning

confidence: 99%

A metal-free organic–inorganic aqueous flow battery

Huskinson

Marshak

Suh

et al. 2014

Nature

1,405

1,331

View full text Add to dashboard Cite

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“…Table 3 represented the values of all three-test polymers. Aqueous solubility is one prime pharmacological property of a drug carrier and some have low solubility values [37] . A drug carrier with a high solubility index has the chance to disintegrate thereby dispersing the drug before it could reach the target, which influences the bioavailability of the encapsulated drug [38] .…”

Section: Resultsmentioning

confidence: 99%

Discerning the Potential of Chitosan Extracted from Bio Resources as a Competent Brain Drug Carrier to Cross the Blood Brain Barrier

Margret¹,

Begum²,

Kumar³

2017

Journal of Pharmaceutical Sciences

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Anita, et al.: Discerning the Proficiency of Chitosan as a Competent Brain Drug CarrierBiopolymer such as chitosan is more favoured as a drug carrier in particular to the brain due to its potential to cross the blood brain barrier. This study is a comparative assessment of the extraction of chitosan from natural sources such as mushroom, crab and shrimp using alkali method pursued by physicochemical assays that surmise the excellence of the biopolymer in permeating a central nervous system drug. Commercially, chitosan extracted from crustaceans have been widely used but this study revealed that mushrooms are also a good source for chitosan. An in silico assay enumerates the structural affiliation of the polymer and its binding efficiency. Molecular docking study facilitates to attest the brain targeting efficiency of chitosan on disparity with sodium alginate against the efflux permeability glycoprotein furnishing minimum binding affinity energy values of -37.2 k cal/mol. The pharmacologically significant descriptors propose a low solubility that avoids the untargeted discharge of drug. Chitosan extracted from a rich protein source such as mushroom in a mild alkaline condition with a high degree of deacetylation has freer amine groups can act as a drug by itself and can readily bind with a drug as a carrier. The synchronised work of biopolymer extraction with that of in silico analysis can further take chitosan as a lead compound for brain drug development and targeting studies.

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“…Drug bioavailability is a key aspect often evaluated with in silico models [15]. It comprises the assessment of common physico-chemical properties such as solubility [16] or pK a , which describe the substance regardless of the biological environment. Moreover, interactions with the biological system are also evaluated, such as intestinal permeabilityError!…”

Section: Oralmentioning

confidence: 99%