01869nas a2200229 4500008004100000022001400041245012800055210006900183260005700252300001200309490000700321520101000328653002601338653001801364653002301382653003401405100001601439700002001455700001501475700002301490856012601513 2013 eng d a1610-294000aCharacterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study0 aCharacterization of the structures and dynamics of phosphoric ac a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcJAN a109-1180 v193 a

Benzimidazole-based polymer membranes like poly(2,5-benzimidazole) (ABPBI) doped with phosphoric acid (PA) are electrolytes that exhibit high proton conductivity in fuel cells at elevated temperatures. The benzimidazole (BI) moiety is an important constituent of these membranes, so the present work was performed in order to achieve a molecular understanding of the BI-PA interactions in the presence of varying levels of the PA dopant, using classical molecular dynamics (MD) simulations. The various hydrogen-bonding interactions, as characterized based on structural properties and hydrogen-bond lifetime calculations, show that both BI and PA molecules exhibit dual proton-acceptor/donor functionality. An examination of diffusion coefficients showed that the diffusion of BI decreases with increasing PA uptake, whereas the diffusion of PA slightly increases. The hydrogen-bond lifetime calculations pointed to the existence of competitive hydrogen bonding between various sites in BI and PA.

10aDiffusion coefficient10aHydrogen bond10amolecular dynamics10aRadial distribution functions1 aMore, Minal1 aPahari, Swagata1 aRoy, Sudip1 aVenkatnathan, Arun uhttp://library.ncl.res.in/content/characterization-structures-and-dynamics-phosphoric-acid-doped-benzimidazole-mixtures-002917nas a2200241 4500008004100000022001400041245013300055210006900188260000900257300001100266490000900277520208400286653001802370653002202388653001502410653001302425100002102438700002002459700002402479700002802503700002102531856012302552 2023 eng d a0022-286000aExploration of different solid variants of the anticancer medication Panobinostat (PNB) with improved physicochemical attributes0 aExploration of different solid variants of the anticancer medica cNOV  a1360860 v12923 a

Panobinostat (PNB), is a medication used for the treatment of multiple myeloma. It is a BCS Class II drug with strong permeability and poor solubility. Therefore, it is highly desirable to investigate novel PNB variants with improved physiochemical properties. In this regard, several solid forms of PNB have been produced employing mechanochemistry and solution crystallisation techniques using a variety of GRAS (Generally Recognized as Safe) salt formers, notably oxalic acid (OA), fumaric acid (FA), maleic acid (MA), and succinic acid (SA). Powder X-Ray Diffraction (PXRD), Single Crystal X-Ray Diffraction (SCXRD), and thermal analysis such as Thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC) were used to characterize all the synthesised molecular adducts. Hirshfeld surfaces and fingerprint plots demonstrate that the molecular entities are stabilized by O & BULL;& BULL;& BULL;H, C & BULL;& BULL;& BULL;H, C & BULL;& BULL;& BULL;C and H & BULL;& BULL;& BULL;H intermolecular interactions. Moreover, the solubility of parent PNB and its molecular adducts in pH 1.2/pH 6.8 was evaluated at room temperature. In every instance, an increase in the solubility of molecular salts relative to the parent medication is seen, notably PNB.MA exhibits enhanced solubility of 0.294 mg/ml, a 73fold increase over the parent PNB. Furthermore, it is observed that this upsurge in solubility of all the forms is static at pH 1.2. A thorough analysis of the recovered residue after solubility showed that most of the molecular adducts were stable at pH 6.8 and did not display any phase change or dissociation (with the exception of PNB.MA), but at pH 1.2 they transferred into a new stable form and extensive analysis confirmed that it converted into PNB.Cl salt. To the best of our knowledge, this is the first report on novel solid forms of PNB with enhanced physicochemical properties which implies that the obtained PNB molecular adduct may help in the development of improved PNB formulations.

10aHydrogen bond10aMolecular adducts10asolubility10aSolvates1 aKenguva, Gowtham1 aGiri, Lopamudra1 aRout, Smruti, Rekha1 aAcharya, Achyuta, Nanda1 aDandela, Rambabu uhttp://library.ncl.res.in/content/exploration-different-solid-variants-anticancer-medication-panobinostat-pnb-improved02443nas a2200289 4500008004100000022001400041245014900055210006900204260000800273300001500281490000600296520142700302653002001729653002901749653001801778653004201796653001701838100002101855700002401876700001601900700002001916700002301936700002201959700002201981700002102003856012902024 2024 eng d a2365-654900aNew binary adducts of panobinostat with different carboxylic acid based NSAIDs: structural analysis and physicochemical properties investigation0 aNew binary adducts of panobinostat with different carboxylic aci cNOV ae2024035390 v93 a

Adoption of multitarget, cost-effective fixed-dose medication combinations can help lower the pill load without increasing the risk of adverse events. In this study, three new 1:1 drug-drug binary solid forms of panobinostat (PNB) and nonsteroidal anti-inflammatory drugs (NSAIDs) were effectively synthesized by liquid-assisted grinding and slow evaporation crystallization techniques. The obtained solid forms were extensively characterized by various analytical techniques. The structural investigation revealed that all molecular adducts formed salt with a comparable R42\${\textbackslashmathrm{R}}_4<\^>2\$(10) graph set pattern created by heteromeric interactions formed between PNB and corresponding salt formers. To determine the dissolving behavior of the newly developed adducts, solubility tests were performed at various pH levels (pH 1.2 and pH 7), and the results indicated that the solubility of all forms is increased at pH 7.0, particularly PNB.NIF has a solubility of 0.195 mg/mL, which is seven times higher than the parent drug. Furthermore, PXRD was used to assess the stability of the synthesized adduct at varied temperature and humidity levels and it was found that all the adducts are stable. Based on the findings, we hope that the newly found PNB drug-drug binary adducts have possible potential to broaden the use of drug combinations without changing the chemical structures.

10aDrug-drug salts10aHeteromeric interactions10aHydrogen bond10aNon-steroidal anti-inflammatory drugs10aPanobinostat1 aKenguva, Gowtham1 aRout, Smruti, Rekha1 aKar, Ananya1 aGiri, Lopamudra1 aShaikh, Tabrez, R.1 aJadab, Madhusmita1 aPal, Satyanarayan1 aDandela, Rambabu uhttp://library.ncl.res.in/content/new-binary-adducts-panobinostat-different-carboxylic-acid-based-nsaids-structural-analysis03215nas a2200241 4500008004100000022001400041245008500055210006900140260000800209300001200217490000800229520246400237653001302701653001802714653001202732653001702744653001402761100002302775700002702798700002102825700001802846856010902864 2024 eng d a0031-865500aViscosity effects on the dynamics of diols and diol-based deep eutectic solvents0 aViscosity effects on the dynamics of diols and diolbased deep eu cJUL a946-9550 v1003 a

Diols, characterized by the presence of two hydroxyl groups, form extended hydrogen-bonded networks. Increasing hydrocarbon chain length is known to elevate the viscosity of diols. Given the established influence of viscosity on solvent dynamics, it becomes imperative to comprehend the impact of viscosity on the fluctuation dynamics within diols and establish connections with hydrogen bond formation and breaking dynamics. In this study, we employ two-dimensional infrared spectroscopy to investigate the viscosity dependence of the structural evolution dynamics in three diols with varying chain lengths. Complementing our experimental approach, molecular dynamics simulations are conducted to extract hydrogen bond lifetimes. Our findings reveal a linear correlation between bulk viscosity, solvent fluctuation timescales, and hydrogen bond lifetimes. Notably, the selected diols exhibit the capability to form deep eutectic solvents upon mixing with choline chloride at specific molar ratios. In contrast to molecular solvents like diols, deep eutectic solvents are characterized by the formation of heterogeneous nanodomains, comprising various intercomponent hydrogen-bonded networks. Interestingly, our observations indicate that while the fluctuation dynamics decelerate with increasing bulk viscosity in diol-based deep eutectic solvents, the relationship between viscosity and dynamics is not linear, in contrast to the observed linearity in diols. This nuanced understanding contributes to the broader comprehension of the interplay between viscosity and dynamics in both molecular and deep eutectic solvents. We investigate the impact of viscosity on structural evolution dynamics in diols with varying chain lengths. Employing two-dimensional infrared spectroscopy and molecular dynamics simulations, we explore the relationship between bulk viscosity, solvent fluctuation timescales, and hydrogen bond lifetimes. We report a linear correlation in diols between viscosity, fluctuation timescales, and hydrogen bond lifetimes. Diols also form deep eutectic solvents, characterized by heterogeneous nanodomains. While fluctuation dynamics slow down with increasing bulk viscosity in diol-based deep eutectic solvents, the relationship between viscosity and dynamics is nonlinear, contrasting with diols' linearity. This understanding enhances comprehension of viscosity-dynamics interplay in molecular and deep eutectic solvents.image

10aDynamics10aHydrogen bond10asolvent10aspectroscopy10aviscosity1 aChatterjee, Srijan1 aDeshmukh, Samadhan, H.1 aChowdhury, Tubai1 aBagchi, Sayan uhttp://library.ncl.res.in/content/viscosity-effects-dynamics-diols-and-diol-based-deep-eutectic-solvents