Paper page

Original: publisher page

Francesco Tres, Stephen D. Hall, Michael A. Mohutsky, Lynne S. Taylor* · Journal of Pharmaceutical Sciences (accepted manuscript, reference XPHS 948; received 24 July 2017, accepted 3 October 2017) (2017)

Monitoring the Phase Behavior of Supersaturated Solutions of Poorly Water-Soluble Drugs Using Fluorescence Techniques

The fluorescence lifetime of felodipine itself, or of the probe PRODAN for drugs that do not fluoresce, rises when a dilute supersaturated solution forms amorphous drug-rich aggregates, is far longer in a crystallizing solution, and also shows felodipine moving into liver microsomes and liposomes.

Abbreviations

LLPS liquid-liquid phase separation; PRODAN 6-propionyl-2-dimethylaminonaphthalene (fluorescent probe); HPMC hydroxypropyl methylcellulose, AS-MF grade as printed; τ1, τ2 short and long fluorescence lifetimes of a bi-exponential fit; a1, a2 their amplitude fractions (%); τ average amplitude-average lifetime; χ² reduced chi-square of the fit; IRF instrument response function; EPC egg phosphatidylcholine; DLS dynamic light scattering; pdf p. = page of the 39-page PDF.

Story. Why they did it → how → what they found → how it fits together → what is left. Each part opens with the short version; "More detail" under it gives the full account. Grey ids open the evidence behind a sentence.

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Question

Can fluorescence lifetime, with steady-state emission spectra, detect liquid-liquid phase separation and crystallization in dilute supersaturated drug solutions, including turbid biological media?

Short answer

In buffer, yes for the three drugs tested: lifetimes and emission changed just above 19 µM felodipine, 16 µM clotrimazole and 49 µM efavirenz, bracketing the reported onsets of 19, 22 and 58 µM; a crystallizing felodipine solution gave a 9 ns component; in microsomes and liposomes the felodipine onset, found by UV extinction, moved to about 100 and 160 µM. ······

Conclusion

For felodipine in pH 7.4 phosphate buffer with 100 µg/mL HPMC at 25 °C, the average lifetime stayed near 0.4 ns up to 19 µM and rose to about 1 ns at 38 µM, mainly through a growing share of a component near 2 ns, while the emission brightened and shifted to the blue; the authors read this as amorphous drug-rich aggregates forming at 19 µM, in "excellent agreement" with the reported LLPS onset. ····· A felodipine solution left to crystallize without polymer (108 µM, 15 h) showed a 9.04 ns component, which the authors "attributed" to the evolving crystals and offer as a way to tell aggregates from crystals at low concentration, since aggregates leave the solution supersaturated while crystals deplete it. ·· For the non-fluorescent clotrimazole and efavirenz, 0.9 µM PRODAN gave the same kind of signal above 16 and 49 µM, read as the probe partitioning into the drug-rich phase and in "good agreement" with the reported onsets of 22 and 58 µM. ···· In 0.25 mg/mL rat liver microsomes and liposomes, scattering appeared only above about 100 and 160 µM felodipine, and below that onset felodipine showed longer lifetimes, a brighter blue-shifted emission and a much lower supernatant concentration; the authors conclude that felodipine partitions into the vesicles, "likely" lowering its free concentration so that more drug is needed to reach the amorphous solubility. ····· The causes proposed for the longer lifetimes (higher microviscosity, lower polarity, a rigid lattice) were argued from other dyes rather than measured, and in the vesicle media fluorescence was recorded only below the onset, so the aggregation onset there rests on UV extinction alone. ···

01Why this study

Known 1Supersaturated solutions can form a drug-rich phase

Above the amorphous solubility, LLPS gives non-crystalline drug-rich colloids of 50-1000 nm that can later crystallize.

Raina 2014, ref 4; Ilevbare 2013, ref 9; Almeida e Sousa 2014, ref 10

Known 2Aggregates distort assays

Colloidal aggregates cause false positives in enzyme screens, and an aggregating second drug lowers the free concentration of another drug.

Seidler 2003, ref 7; Trasi 2015, ref 14 ·

Known 3Probes already detect LLPS

An environment-sensitive probe changes its steady-state emission when it partitions into the drug-rich phase.

Raina 2015, ref 18

Known 4Lifetime reads the surroundings

Fluorescence lifetime responds to viscosity, polarity and binding but hardly to concentration or photobleaching.

Berezin 2010, ref 19 ·

Gap → this paperLifetime had not been used to follow the phase behavior of supersaturated drug solutions, or to tell aggregates from crystals in turbid media such as liver microsomes.
More detail

What was already known. The introduction builds on these points:

  • Supersaturation is metastable. Amorphous solid dispersions, co-crystals and salts raise the drug concentration in solution, but the drug then tends to crystallize toward the crystal solubility, at a rate set by its crystallization tendency, the supersaturation and the medium. (Di 2012, ref 1; Augustijns 2012, ref 2; Williams 2013, ref 3)
  • LLPS gives a drug-rich colloidal phase. Supersaturated solutions can split into a non-crystalline drug-rich colloidal phase and a continuous aqueous phase once the concentration exceeds the amorphous solubility; the colloids start at 50-1000 nm, coalesce with time and can crystallize later. (Raina 2014, ref 4; Raina 2015, refs 5, 6; Seidler 2003, ref 7; Indulkar 2015, ref 8; Ilevbare 2013, ref 9; Almeida e Sousa 2014, ref 10)
  • Aggregates interfere with biological assays. In high-throughput enzyme assays colloidal aggregation ("promiscuous aggregation") gives false positives through nonspecific binding to proteins; enzyme inactivation by absorption and denaturation "has been suggested". (refs 7, 11-13)
  • A second aggregating drug lowers the free concentration. Trasi and Taylor showed that a second solute present as an aggregated phase reduces the free concentration of a compound; the authors call this "of likely importance" for combination products such as the ritonavir-lopinavir dispersion and for in vitro metabolism assays, where a substrate partitioning into aggregates of a co-incubated drug could be mistaken for metabolism inhibition; such effects had not been investigated. (Trasi 2015, ref 14)
  • Aggregates also matter for delivery. Colloidal aggregates form during dissolution of amorphous solid dispersions, and the drug-rich phase "has been proposed" to act as a reservoir that keeps supersaturation constant. (Alonzo 2011, ref 15; Raina 2014, ref 4; Indulkar 2016, ref 16)
  • Existing tools. LLPS has been characterised by dynamic light scattering and nanoparticle tracking (size), UV extinction at a non-absorbing wavelength (onset), UV absorbance (crystallization kinetics), polarized light microscopy (no birefringence), flux measurements with ultracentrifugation (activity of the solute in the aggregates), 1H NMR, and the steady-state fluorescence of environment-sensitive probes that partition into the drug-rich phase. (refs 4, 5, 8, 10, 14, 16-18; Raina 2015, ref 18 for the probes)
  • Why lifetime. Fluorescence lifetime is intrinsic to a fluorophore, largely independent of how it is measured and, within limits, of intensity and concentration, and less affected by photobleaching than steady-state intensity; it is very sensitive to temperature, viscosity, polarity and molecular interactions, which "can be extremely advantageous" for telling non-crystalline from crystalline particles in turbid samples. The authors add that lifetime "can be used" for drugs with LLPS below 10 µM, where UV extinction "may lack sufficient sensitivity". (Berezin 2010, ref 19; refs 20-30) ··
  • The three drugs. Felodipine, clotrimazole and efavirenz have reported LLPS onsets of 19, 22 and 58 µM. (refs 4, 8, 9) ··

What the paper set out to do. Use fluorescence lifetime with steady-state spectra to follow the formation of amorphous aggregates and crystals: directly through felodipine's autofluorescence, through the probe PRODAN for the non-fluorescent clotrimazole and efavirenz, and for felodipine in turbid media containing liver microsomes or phospholipid vesicles. ··

02How they approached it

One autofluorescent drug reports on its own state; two non-fluorescent drugs are read through the probe PRODAN. Concentrations straddle each drug's reported LLPS onset, HPMC stops crystallization, and one felodipine run without HPMC supplies crystals. Microsomes and liposomes test the method in turbid, lipid-containing media. All work in pH 7.4 phosphate buffer at 25 °C. ······

Felodipine1,4-dihydropyridineStrongly autofluorescent; reported LLPS onset 19 µM, crystalline solubility 2.9 µM; measured at 12-38 µM, at 108 µM without HPMC, and with microsomes and liposomes. ···
Clotrimazoleimidazole antimycoticNon-fluorescent; reported onset 22 µM; measured at 0-38 µM through PRODAN. ·
Efavirenznon-nucleoside reverse transcriptase inhibitorNon-fluorescent; reported onset 58 µM; measured at 0-148 µM through PRODAN. ·
PRODANnaphthalene-derivative probePolarity-sensitive dye at 0.9 µM, below its ~3.5 µM solubility; the reporter for the two non-fluorescent drugs. ·
Rat liver microsomes0.25 mg/mLEnzymes plus lipid membranes; tested with felodipine only. ·
Liposomesegg phosphatidylcholine, 0.25 mg/mLA lipid bilayer without enzymes, used as a model of the lipid part of microsomes; felodipine only. ··

What was done

Experiment

Felodipine 12-38 µM in buffer with HPMC→lifetime decays (370 nm LED) and emission spectra→concentration where they change.····

Experiment

Felodipine 108 µM without HPMC, 15 h→lifetime of the crystallizing solution.·

↓
Experiment

Clotrimazole 0-38 µM and efavirenz 0-148 µM with 0.9 µM PRODAN→probe lifetime and spectra→onset.···

↓
Experiment

Felodipine pumped into microsome or liposome suspensions→extinction at 450 nm→aggregation onset.·

Experiment

Felodipine 12-19 µM with vesicles→lifetimes, spectra, ultracentrifugation and HPLC of the supernatant.····

↓
Comparison

Fluorescence onsets against LLPS onsets reported earlier by UV extinction (19, 22, 58 µM).····

Literature

Lifetime changes of other dyes with viscosity, polarity, rigidity and binding→explanations for the increases.···

More detail

What was done

  1. Solutions. A concentrated methanol stock of drug was added in aliquots to 10 mL of 100 mM pH 7.4 sodium phosphate buffer at 25 °C, stirred at 300 rpm, with 100 µg/mL HPMC pre-dissolved to stop crystallization during the test. Felodipine was tested at 12, 16, 19, 24, 28 and 38 µM; clotrimazole at 0-38 µM and efavirenz at 0-148 µM, each with 0.9 µM PRODAN. ·
  2. Crystals. For the crystallization run, 108 µM felodipine was prepared without HPMC and its decay recorded after 15 h; the crystalline solubility of felodipine is 2.9 µM, so the driving force for crystallization was high. ·
  3. Lifetimes. Decays were excited with a nanosecond 370 nm LED and collected above about 400 nm; the instrument response was measured with a colloidal silica (Ludox) scatterer. Every decay was fitted with two exponentials, giving a short lifetime τ1, a long lifetime τ2, their amplitude shares a1 and a2 and an amplitude-average lifetime; fits with a reduced chi-square of 1 or below were taken as good. The authors note that scattering by aggregates and Raman scattering of water "may contribute somewhat" to the signal. ······
  4. Spectra. Emission spectra (excitation 370 nm, 370-600 nm) were recorded on the same kinds of solutions; intensity was read at 435 nm for felodipine and clotrimazole and at 450 nm for efavirenz.
  5. Microsomes and liposomes. Rat liver microsomes or egg-phosphatidylcholine liposomes (0.25 mg/mL) were suspended in the buffer. The aggregation onset was found by pumping a methanolic felodipine stock (25 µL/min) into the suspension while following extinction at 450 nm, with the suspension as blank. Lifetimes and spectra were taken only at 12-19 µM, below the onset, where only two felodipine populations are expected. For ultracentrifugation (112,303 × g, 30 or 60 min) multilamellar vesicles were used, because the about 100 nm unilamellar ones did not pellet well; felodipine left in the supernatant was measured by HPLC. ·······
Terms used on this page
  • LLPS (liquid-liquid phase separation): a supersaturated solution splitting into a drug-rich and a water-rich liquid phase once the amorphous solubility is exceeded; the drug-rich phase appears as colloidal droplets, here called amorphous aggregates.
  • Fluorescence lifetime: the average time a molecule stays excited before it emits, in nanoseconds; it depends on the molecule's surroundings rather than on its concentration.
  • τ1, τ2, a1, a2: the short and long lifetimes of a two-exponential fit and their shares in percent; τ average is the share-weighted mean.
  • Blue shift: emission moving to shorter wavelength, typical when a polarity-sensitive dye enters a less polar environment.
  • Microsomes: vesicles from liver endoplasmic reticulum that carry metabolising enzymes; used in in vitro metabolism and drug-drug interaction assays.
  • UV extinction: apparent absorbance at a wavelength the drug does not absorb (here 450 nm); it rises when particles scatter light.
Fig. 1: Structures of the three drugs
Fig. 1 · p.36 · Structures of the three drugsShows. felodipine, clotrimazole and efavirenz.

03Main findings

1

Felodipine's own lifetime and emission change at the LLPS onset

The average lifetime was 0.42-0.46 ns from 12 to 19 µM and 0.53, 0.71 and 0.96 ns at 24, 28 and 38 µM, while the emission brightened steeply and shifted from 445 to 435 nm. The onset, stated as 19 µM (the last unchanged point; next tested 24 µM), matches the reported 19 µM. ····

Fig. 2: Felodipine's lifetime and emission against concentration
Fig. 2 · p.37 · Felodipine's lifetime and emission against concentrationShows. (a) average lifetime and intensity at 435 nm, flat to 19 µM, then rising; (b) emission spectra from 12 to 38 µM.Read it as. the dashed line is the authors' onset, the last unchanged concentration; the next point is 24 µM.Also supports K1
More detail

Below the onset the short lifetime dominated: τ1 0.34-0.40 ns with a1 94-96%, and a small τ2 of 1.58-1.90 ns (4-6%). Above it the long component grew in share, a2 rising from 14 to 27 to 39% at 24, 28 and 38 µM with τ2 1.87-2.04 ns, so the average climbed to 0.96 ns. Emission intensity at 435 nm was ≈78, ≈100 and ≈146 a.u. at 12, 16 and 19 µM and ≈254, ≈367 and ≈633 a.u. at 24, 28 and 38 µM (read from Fig. 2a); the band maximum stayed near 445 nm up to 19 µM and moved to about 435 nm at higher concentrations. · The text describes the intensity as constant up to 19 µM, but the figure shows it nearly doubling between 12 and 19 µM before the steeper rise. The authors read the lifetime change as free drug giving way to amorphous aggregates, the growing τ2 share "indicating" aggregates co-existing with free drug, and the 19 µM onset as being in "excellent agreement" with the earlier UV-extinction value; the blue-shifted, brighter band "can be attributed" to felodipine in a less polar environment after self-association. ··· A τ2 of similar size is already fitted below the onset, so the aggregate signal is the growth of its share rather than a new lifetime.

2

A crystallizing felodipine solution shows a much longer lifetime

At 108 µM without HPMC, after 15 h, the decay held a 9.04 ns component (17%) beside a 0.14 ns component (83%), against a τ2 of 1.87-2.04 ns in solutions with aggregates. ··

Table 1: Lifetime components of felodipine, including the crystallizing solution
Table 1 · p.32 · Lifetime components of felodipine, including the crystallizing solutionShows. τ1, τ2, their shares and the average for 12-38 µM with HPMC and for 108 µM without HPMC after 15 h.Also supports K2
More detail

This sample was made with a high driving force (108 µM against a crystalline solubility of 2.9 µM) and no polymer, so that felodipine could crystallize within the 15 h; its average lifetime was 1.62 ns. ·· The authors write that the long component "can be attributed to the evolving crystalline phase" and that the long crystal lifetime is "most likely" due to the rigid crystal lattice, citing longer lifetimes of rigid or rigidified dyes (pyrene excimer 90 ns, dyes in gelatin or at −185 °C). ···· No microscopy or diffraction of this sample is reported, and only one such sample was measured.

3

Microsomes and liposomes push the felodipine aggregation onset up several-fold

Extinction at 450 nm rose only above about 100 µM felodipine with microsomes and about 160 µM with liposomes, against an onset of 19 µM in buffer. ·

Fig. 3: Felodipine in microsomes and liposomes
Fig. 3 · p.38 · Felodipine in microsomes and liposomesShows. (a) extinction rising above ≈100 µM (microsomes) and ≈160 µM (liposomes); (b) felodipine left in the supernatant after ultracentrifugation; (c, d) brighter, blue-shifted spectra with vesicles.Also supports F4, K3, K4
More detail

During continuous addition, the blank-corrected extinction stayed at about 0.01-0.02 until roughly 100-110 µM in microsomes and roughly 150 µM in liposomes, then climbed to ≈0.39 at ≈280 µM (microsomes) and ≈0.38 at ≈313 µM (liposomes) (read from Fig. 3a, mean of two runs). In liposomes the rise was gradual at first (≈0.05 at ≈200 µM) and the ranges widened to about ±0.1 above ≈220 µM. · The authors call the increase "drastic" and explain it as "likely due to" felodipine being absorbed by the hydrophobic parts of the vesicles, which lowers its free concentration so that a higher total concentration is needed to reach the amorphous solubility; similar increases are known with surfactant micelles. · Lifetimes and spectra were not recorded above the onset in these media, so this onset rests on UV extinction alone. ·

4

Below the onset, felodipine moves into the vesicles

At 12-19 µM, felodipine's average lifetime was 0.87-0.95 ns in microsomes and 0.71-0.78 ns in liposomes, against 0.42-0.46 ns in buffer; its emission was about 2.4-3.2 times brighter and blue-shifted; and after ultracentrifugation only ≈0.6-1.3 µM stayed in the supernatant, against ≈8.6-12.4 µM without vesicles. ···

See also Fig. 3

More detail

In microsomes the long component was τ2 3.14-3.22 ns at 13-14%; in liposomes it was 1.66-1.70 ns at 26-27%, with τ1 0.37-0.59 ns in both. The band maximum reached ≈253-358 a.u. in microsomes and ≈256-361 a.u. in liposomes, against ≈80-151 a.u. for felodipine alone at the same concentrations, and moved from about 445 nm to about 430-435 nm; microsomes and liposomes alone gave no emission. In the supernatant, felodipine was ≈0.6, ≈1.0 and ≈1.2 µM with microsomes and ≈0.95, ≈1.2 and ≈1.3 µM with liposomes (corrected for phospholipid left in the supernatant; ≈3.5-5.0 µM uncorrected) for 12, 15 and 18 µM added, against ≈8.6, ≈10.7 and ≈12.4 µM for felodipine alone (read from Fig. 3b). The authors take all three read-outs as showing felodipine in a more non-polar environment ("suggest", "clearly indicates"): bound to hydrophobic proteins and/or lipids in microsomes and to the bilayer in liposomes. ···· For liposomes the longer average comes from a larger a2, not from a longer τ2 than felodipine shows in buffer.

Table 2: Felodipine lifetimes in microsomes and liposomes
Table 2 · p.33 · Felodipine lifetimes in microsomes and liposomesShows. a long component of ≈3.2 ns in microsomes; a larger share (26-27%) of a ≈1.7 ns component in liposomes.
5

PRODAN reports LLPS of drugs that do not fluoresce

PRODAN's average lifetime stayed at 0.89-0.94 ns up to 16 µM clotrimazole and 0.90-0.98 ns up to 49 µM efavirenz, then rose to 1.19-1.32 ns (27-38 µM) and 1.16-1.97 ns (69-148 µM); a new emission band appeared at 435 and 450 nm beside PRODAN's own band at 520 nm. These onsets bracket the reported 22 and 58 µM. ·····

Fig. 4: PRODAN reports LLPS of clotrimazole and efavirenz
Fig. 4 · p.39 · PRODAN reports LLPS of clotrimazole and efavirenzShows. (a, b) PRODAN average lifetime and intensity against drug concentration; (c, d) a new blue band growing beside the 520 nm PRODAN band.Also supports K5
More detail

PRODAN alone (0.9 µM) decayed with 0.50 ns (66%) and 1.77 ns (34%), average 0.93 ns, close to the 0.70 ns (60%) and 2.0 ns (40%) reported in water. ·· Above the onset τ2 lengthened from 1.89 to 2.76, 3.14 and 3.40 ns with clotrimazole and from 2.05 to 2.75-3.89 ns with efavirenz. · The steady-state intensity at 435 nm stayed at ≈19-35 a.u. up to 16 µM clotrimazole and reached ≈160, ≈257 and ≈359 a.u. at 27, 33 and 38 µM; at 450 nm it stayed at ≈19-38 a.u. up to 49 µM efavirenz and reached ≈74 to ≈624 a.u. from 69 to 148 µM (read from Fig. 4a, b). Neither drug emitted on its own, and PRODAN alone showed no blue-edge shoulder of self-aggregation. ·· The authors read the change as PRODAN partitioning into the newly formed drug-rich phase, whose non-polar surroundings lengthen its lifetime and shift its emission to the blue ("can be attributed"); adding more drug adds drug-rich phase without raising the free concentration, so more probe moves into it. ·· The authors find "good agreement" with the earlier UV-extinction values. · With clotrimazole the long-component share fell from 30% to 24-26% while τ2 lengthened, so the component shares do not measure how much probe moved.

04Further observations

  • PRODAN alone decays with two lifetimes (0.50 and 1.77 ns), close to values reported in water. ··
  • At 0.9 µM, PRODAN shows no sign of self-aggregation. ·
  • Neither clotrimazole nor efavirenz fluoresces, even at the highest concentration tested. ·
  • Unilamellar liposomes (about 100 nm) pellet poorly, so ultracentrifugation used multilamellar ones. ·
  • Felodipine alone was recovered after ultracentrifugation at only about 70% of the amount added. ·
More detail
  • PRODAN baseline. In the clotrimazole series PRODAN alone gave 0.50 ns (66%) and 1.77 ns (34%), average 0.93 ns, with a reduced chi-square of 1.26, above the stated criterion of 1; in the efavirenz series it gave 0.48 ns (68%) and 1.79 ns (32%), average 0.90 ns, chi-square 0.85. The reported values in water are 0.70 ns (60%) and 2.0 ns (40%). ···
  • No probe self-aggregation. PRODAN at 0.9 µM is below its reported aqueous solubility of about 3.5 µM, and its spectrum lacks the extra blue-edge shoulder that supersaturated PRODAN shows; the authors call self-aggregation "highly unlikely". ···
  • Drugs are dark. 38 µM clotrimazole and 148 µM efavirenz without PRODAN gave no emission between 380 and 600 nm, so the new bands come from the probe; the authors also infer that PRODAN does not interact with the free drug. ·
  • Liposome handling. Unilamellar liposomes were about 100 nm by DLS and pelleted poorly ("highly inefficient"), so multilamellar vesicles were used for ultracentrifugation; the authors "expect" this not to affect their conclusions, since quantitative encapsulation was not their aim. ·
  • Recovery without vesicles. Felodipine alone was recovered at ≈8.6, ≈10.7 and ≈12.4 µM from 12, 15 and 18 µM added, about 69-72%; the paper does not discuss the loss. The uncorrected liposome values (≈3.5-5.0 µM) fall to ≈0.95-1.3 µM after correcting for phospholipid left in the supernatant. ·
  • Figure versus table. The PRODAN lifetimes plotted in Fig. 4a, b lie about 0.01-0.02 ns above the tabulated values; Fig. 2a matches Table 1. ·

05How the authors connect the findings

1Below the LLPS onset the fluorophore sits in water: felodipine and PRODAN show short lifetimes and their aqueous emission. ··
↓
2Above the amorphous solubility a drug-rich phase forms; felodipine self-associates in it, or PRODAN partitions into it. ··
↓
Amorphous aggregatesHigher microviscosity and lower polarity↓a larger share of a component near 2 ns and a brighter, blue-shifted band↓aggregates co-exist with a still supersaturated solution.··
CrystalsRigid lattice↓a component near 9 ns↓growing crystals deplete the supersaturation.··
Lipid-containing mediaFelodipine partitions into hydrophobic protein and lipid regions↓longer lifetime even below the onset↓lower free concentration↓more total drug needed for LLPS.··
What sets the switch point. The free drug concentration reaching the amorphous solubility; in microsomes and liposomes partitioning raises the total concentration needed (authors: "likely"). ·
Conclusion drawn. Fluorescence techniques "represent a promising approach" to identify phase transformations, even in complex media (authors: "we believe").
More detail
  1. When the drug is molecularly dissolved, felodipine and PRODAN sit in a polar, hydrogen-bonding aqueous environment; felodipine's decay is dominated by a short τ1 (≥94%) and PRODAN behaves as in a probe-only solution. ··
  2. Once the concentration exceeds the amorphous solubility, LLPS creates a disordered drug-rich colloidal phase. Felodipine molecules self-associate in it; PRODAN, a probe of moderate lipophilicity, partitions into it. Adding more drug adds drug-rich phase without raising the free concentration, so more probe moves in. ····

[+] Amorphous aggregates. The aggregates are expected to be more viscous and are less polar than water ("A combination of factors is likely to contribute") → the long component grows (felodipine a2 6 → 39%; PRODAN τ2 up to 3.4-3.9 ns) and the band shifts to the blue → aggregates co-exist with a supersaturated solution, which keeps the supersaturation. ···

[-] Crystals. Felodipine held in a rigid lattice ("most likely") → a 9.04 ns component → crystals grow and deplete the supersaturation; telling the two apart at low concentration is called "extremely useful". ··

Lipid-containing media. Felodipine binds to hydrophobic proteins and/or lipid membranes in microsomes and to the bilayer in liposomes → longer lifetimes and blue shift below the onset, and much less drug left after ultracentrifugation → the free concentration falls → the total concentration needed to reach the amorphous solubility rises to about 100 µM (microsomes) and 160 µM (liposomes). ····

What sets the switch point. LLPS starts when the free drug concentration reaches the amorphous solubility; anything that takes up drug (vesicles here, surfactant micelles in earlier work) raises the total concentration at which this happens. ··

Conclusion drawn. The authors "believe" fluorescence techniques "represent a promising approach to identify phase transformations, even in complex media", and that they "can be used in the future" to understand supersaturation. They add that in in vitro drug-drug interaction assays "it is important to determine" the aggregation concentration in microsomes. ·

06What it means for formulation

Stated by the authors
  • Telling aggregates from crystals at low concentration helps interpret supersaturation: aggregates keep it, crystals deplete it.
  • In microsome-based drug-drug interaction assays, the aggregation concentration of a co-incubated drug should be known.
AI reading, not stated in the paper
  • Lipid-rich media can raise the total drug concentration needed for LLPS several-fold, so an LLPS onset measured in plain buffer understates it there.
  • Lifetime can separate crystal from aggregate signals where turbidity spoils UV methods, but this rests on one crystallizing sample.
More detail
Stated by the authors
  • Distinguishing drug-rich aggregates from crystals by lifetime at low overall concentration is "extremely useful" for following the supersaturation profile, because aggregates co-exist with a supersaturated solution while crystals grow and deplete it.
  • In in vitro drug-drug interaction assays a co-incubated drug may form a drug-rich phase that "can potentially" sequester the test compound or interfere with the enzymes; "it is important to determine" at what concentration aggregates form in the presence of microsomes. ·
  • PRODAN "appears to be a useful dye" for studying aggregate-forming drugs that do not fluoresce.
AI reading, not stated in the paper
  • Partitioning into lipid membranes or proteins lowers the free drug concentration, so the total concentration at which LLPS occurs in a lipid-rich medium can be several times the value in buffer (here about 5- to 8-fold for felodipine). An amorphous solubility measured in buffer is a free-drug limit, not a total-drug limit, in such media.
  • A lifetime component far longer than that of aggregates could flag crystallization in turbid samples where extinction cannot tell particles apart; the paper supports this with one felodipine sample, so it needs checking against an orthogonal crystal test before use.
  • The probe approach needs a probe that partitions into the drug-rich phase and stays below its own solubility (here 0.9 µM against about 3.5 µM); the probe amplitudes did not track the amount of drug-rich phase, so the method gives an onset rather than a quantity.

07Open questions

Raised by the authors
  • Lifetimes above the onset in microsomes and liposomes were not measured, because several populations would be too hard to model.
  • How aggregates affect drug-drug interaction assays had not been investigated. ·
Not covered by this paper (AI reading)
  • Crystals in the 108 µM sample were not confirmed by an independent method.
  • The claimed advantage for onsets below 10 µM was not tested.
More detail
Raised by the authors
  • Above the onset in microsomes and liposomes, several felodipine populations would coexist and are "extremely difficult to model", so lifetimes there were restricted to 12-19 µM.
  • Non-specific effects of aggregate-forming compounds on metabolism assays had "not been investigated to date"; the authors present the aggregation onset in microsomes as the first step toward that. ·
Not covered by this paper (AI reading)
  • The crystal assignment of the 9.04 ns component rests on one sample without microscopy, diffraction or a concentration drop.
  • All onsets detected were 16 µM or higher; lifetime and UV extinction were not compared on the same dilute solutions, so the low-concentration advantage is untested.
  • Replicates of decays and spectra are not stated, and the onsets are brackets set by the tested concentrations (19-24, 16-27, 49-69 µM). ·
  • Which liposome type was used for UV extinction and fluorescence is not stated, and no lifetime blank of the vesicle suspensions is reported. ·
  • Whether the polymer was HPMC or HPMCAS (printed as "HPMC AS-MF grade"), and whether it affects the lifetimes, was not addressed.
  • Only 25 °C, one buffer and one polymer concentration were used, and the vesicle work covered felodipine only.

08How solid

AI assessment, not a statement made in the paper
Moderate

For each drug, lifetime and emission change at the same concentration and bracket the reported onsets, but each onset comes from one unreplicated series, the crystal lifetime rests on one unverified sample, and the explanations are borrowed from other dyes. ·····

More detail
What holds
  • For every drug, average lifetime and steady-state intensity change between the same two tested concentrations. ···
  • The fluorescence onsets bracket the LLPS onsets reported earlier by UV extinction (19, 22 and 58 µM). ····
  • Felodipine partitioning into the vesicles is seen by three methods: lifetimes, spectra and supernatant concentration. ··
  • The tabulated average lifetimes reproduce from their components.
What weakens it
  • The onsets are brackets (19-24, 16-27 and 49-69 µM), and the number of replicate decays and spectra is not stated. ·
  • The crystal lifetime comes from one sample with no independent proof of crystals.
  • The two-exponential components are not clean populations: a ~2 ns component is fitted below the felodipine onset, the liposome τ2 is not longer than in buffer, and the PRODAN amplitudes do not follow partitioning. ··
  • Text and figures disagree in places: felodipine intensity called constant up to 19 µM though it rises, PRODAN lifetimes plotted above the tabulated values, and a fit chi-square of 1.26 against the stated criterion of 1. ··
  • In the vesicle media the onset rests on UV extinction alone, and no lifetime blank of the suspensions is reported. ·
  • The polymer identity (HPMC or HPMCAS) is ambiguous.

09Figure guide

Every figure and table of the paper, what it is there for, and what to check on the original. Key figures are shown with the story.

FigureWhat it does in the paperSupportsCheck (AI note)
Table 1 (p.32)key figureFelodipine lifetime components below and above the onset and in the crystallizing solution.F1, F2, K1, K2A ~2 ns component is fitted below the onset too; crystals not confirmed.·
Table 2 (p.33)key figureFelodipine lifetimes in microsomes and liposomes below the onset.F4, K4In liposomes τ2 is not longer than in buffer; the change is in a2.
Table 3 (p.34)PRODAN lifetime components with clotrimazole 0-38 µM.F5, K5The long-component share falls above the onset; PRODAN-alone chi-square 1.26.·
Table 4 (p.35)PRODAN lifetime components with efavirenz 0-148 µM.F5, K5
Fig. 1 (p.36)key figureDefines the three model drugs by structure.··0.2
Fig. 2 (p.37)key figureFelodipine average lifetime, intensity and spectra against concentration: the onset at 19 µM.·F1, K1The text calls the intensity constant up to 19 µM; the figure shows it rising.
Fig. 3 (p.38)key figureOnset shift and partitioning of felodipine in microsomes and liposomes.··F3, F4, K3, K4Felodipine alone recovered at ≈70%; vesicle type for extinction and spectra not stated.·
Fig. 4 (p.39)key figurePRODAN lifetime, intensity and spectra against clotrimazole and efavirenz concentration.·F5, K5Plotted lifetimes lie ≈0.01-0.02 ns above Tables 3 and 4.
Figs. S1-S2 (legends p.31)Raw decays with fits and residuals; liposome size distributions; SI not supplied.