00563nas a2200181 4500008004100000022001400041245005800055210005700113260000800170300000900178490000700187653001800194653002000212653001600232100002100248700002000269856009200289 2014 eng d a2053-273300aCrystal engineering principles: fluoroquinolone salts0 aCrystal engineering principles fluoroquinolone salts cAPR aC4130 v7010aciprofloxacin10aFluoroquinolone10anorfloxacin1 aDandela, Rambabu1 aNangia, Ashwini uhttps://library.ncl.res.in/content/crystal-engineering-principles-fluoroquinolone-salts01021nas a2200181 4500008004100000245008000041210006900121260000800190300001400198490000700212520041000219100002100629700001400650700002100664700002500685700001900710856011000729 2018 eng d00aElectron transfer rate analysis of a site-specifically wired copper oxidase0 aElectron transfer rate analysis of a sitespecifically wired copp cMAR a6159-61660 v203 aElectron transfer kinetic parameters of site-specifically wired copper oxidase were investigated. The enzyme's orientation towards the electrode was controlled by incorporation of propargyl-L-lysine as a site-specific anchoring point. Herein, we demonstrate the importance of immobilization orientation and how it affects electron transfer efficiency and kinetics to each of the enzyme's two active sites.1 aSchlesinger, Orr1 aPasi, Mor1 aDandela, Rambabu1 aMeijler, Michael, M.1 aAlfonta, Lital uhttps://library.ncl.res.in/content/electron-transfer-rate-analysis-site-specifically-wired-copper-oxidase01131nas a2200181 4500008004100000245014400041210006900185260000800254300001400262490000600276520043900282100001700721700002200738700001900760700002500779700002100804856012400825 2018 eng d00aLigand/additive/base-free C(sp(2))-H activation and isocyanide insertion in PEG-400: synthesis of indolizine/imidazoline-fused heterocycles0 aLigandadditivebasefree Csp2H activation and isocyanide insertion cMAY a4581-45850 v33 aA ligand/base/metal oxidant free Pd-catalyzed C(sp(2))-H activation, followed by isocyanide insertion to synthesize indolizine/imidazoline fused heterocyclics in PEG-400 as a recyclable solvent. The present transformation is greener and an efficient strategy using oxygen as external oxidant. The spectroscopic properties of selected indolizine/imidazoline fused heterocyclics were studied by UV-visible and fluorescence spectroscopy.1 aKumar, Shiva1 aRajesham, Bandari1 aKumar, Praveen1 aRamulu, Meesa, Siddi1 aDandela, Rambabu uhttps://library.ncl.res.in/content/ligandadditivebase-free-csp2-h-activation-and-isocyanide-insertion-peg-400-synthesis02362nas a2200181 4500008004100000022001500041245013900056210006900195260000800264300001200272490000600284520167300290100002101963700001901984700002602003700002002029856013102049 2018 eng d a 2052-252500a Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals0 aSystematic synthesis of a 6component organicsalt alloy of naftop cNOV a816-8220 v53 aThe single-crystal X-ray structure of a 6-component organic-salt alloy (hexanary) of naftopidil (1) (an active pharmaceutical ingredient) with benzoic acid (2) and four different hydroxy-substituted benzoic acids, i.e. salicylic acid (3), 2,3-dihydroxybenzoic acid (4), 2,4-dihydroxybenzoic acid (5) and 2,6-dihydroxybenzoic acid (6), is reported. The hexanary assembly originates from the observation that the binary salts of naftopidil with the above acids are isostructural. In addition to the 6-component solid, we also describe five 5-component, ten 4-component, and ten 3-component organic-salt alloys of naftopidil (1) with carboxylic acids (2)-(6). These alloys were obtained from different combinations of the acids with the drug. The synthetic design of the multicomponent organic alloys is based on the rationale of geometrical factors (shape and size) and chemical interactions (hydrogen bonds). The common supramolecular synthon in all these crystal structures was the cyclic N+ - H center dot center dot center dot O- and O-H center dot center dot center dot O hydrogen-bonded motif of R-2(2) (9) graph set between the 2-hydroxyammonium group of naftopidil and the carboxylate anion. This ionic synthon is strong and robust, directing the isostructural assembly of naftopidil with up to five different carboxylic acids in the crystal structure together with the lower-level multicomponent adducts. Solution crystallization by slow evaporation provided the multicomponent organic salts and alloys which were characterized by a combination of single-crystal X-ray diffraction, powder X-ray diffraction, NMR and differential scanning calorimetry techniques.1 aDandela, Rambabu1 aTothadi, Srinu1 aMarelli, Udaya, Kiran1 aNangia, Ashwini uhttps://library.ncl.res.in/content/systematic-synthesis-6-component-organic-salt-alloy-naftopidil-and-pentanary-quaternary-and01081nas a2200169 4500008004100000022001400041245009100055210006900146260000800215300001400223520047100237100002500708700002400733700002100757700002100778856011200799 2018 eng d a1434-193X00aTotal synthesis of an anticancer natural product (+/-)-peharmaline A and its analogues0 aTotal synthesis of an anticancer natural product peharmaline A a cDEC a6453-64563 a

First total synthesis of a rare beta-carboline-vasicinone hybrid alkaloid (+/-)-peharmaline A has been accomplished in just 3 steps starting from known compounds. Stereoselective Pictet-Spengler reaction to nitrogenated tertiary carbon center and one-pot construction of the tricyclic skeleton of vasicinone are the highlights of present synthesis. We have also synthesized structurally close analogues of the natural product by following the developed route.

1 aKulkarni, Akshay, S.1 aShingare, Rahul, D.1 aDandela, Rambabu1 aReddy, Srinivasa uhttps://library.ncl.res.in/content/total-synthesis-anticancer-natural-product-peharmaline-and-its-analogues01626nas a2200289 4500008004100000022001400041245010400055210006900159260000900228300001400237520066700251653001000918653002200928653002600950653001700976653001600993653002001009100002501029700002101054700002401075700002501099700002101124700002701145700001801172700002101190856012501211 2019 eng d a1434-193X00aNeural anti-inflammatory natural product periconianone A: total synthesis and biological evaluation0 aNeural antiinflammatory natural product periconianone A total sy cAPR  a2376-23813 a

Total synthesis of periconianone A, an eremophilane-type sesquiterpenoid with impressive neural anti-inflammatory potential, has been accomplished. Diels-Alder/aldol strategy to construct tetrahydro-naphthalene-2,6-dione scaffold, allylic oxidation of dienone using DBU/O-2 and postulated biomimetic aldol reaction to construct 6/6/6 tricyclic system are the highlights of the present synthesis. Furthermore, the synthesized (+/-)-periconianone A and two close analogs were tested for their neural anti-inflammatory activity using various assays. In the course of our study we found a structurally simplified analog is superior to (+/-)-periconianone A.

10aAldol10aAllylic oxidation10aBiological evaluation10aCytotoxicity10aDiels-Alder10aPericonianone A1 aKalmode, Hanuman, P.1 aPatil, Suhag, S.1 aHandore, Kishor, L.1 aAthawale, Paresh, R.1 aDandela, Rambabu1 aVerma, Abhishek, Kumar1 aBasu, Anirban1 aReddy, Srinivasa uhttps://library.ncl.res.in/content/neural-anti-inflammatory-natural-product-periconianone-total-synthesis-and-biological02374nas a2200193 4500008004100000022001400041245007200055210006900127260000900196300001400205490000700219520174100226100002801967700002101995700001902016700001902035700002402054856010202078 2020 eng d a1528-748300aNaftopidil molecular salts with improved dissolution and permeation0 aNaftopidil molecular salts with improved dissolution and permeat cMAY  a3064-30760 v203 a

Naftopidil (NFPD) is a alpha 1 adrenoceptor antagonist drug. Low solubility and low permeability are the major drawbacks of this drug. The synthesis of multicomponent crystalline forms of this amine functional group drug with carboxylic acid coformers, both achiral and chiral acids, provides a solution to improve its solubility as well as permeability. Nine molecular salts were crystallized by liquid-assisted grinding followed by isothermal crystallization. Single-crystal X-ray diffraction analysis of the molecular salts showed that the structures are stabilized by strong N-H center dot center dot center dot O and O-H center dot center dot center dot O and weak C-H center dot center dot center dot O hydrogen bonds in the solid state. The bulk phase purity of new solid forms was confirmed by powder X-ray diffraction (PXRD), and the crystalline products were further characterized by IR spectroscopy and thermal analytical techniques (differential scanning calorimetry). The molecular salts exhibit superior dissolution rates compared to pure NFPD. However, during dissolution, NFPD showed decrease in concentration after 60 min for all salts due to precipitation. The supersaturation occurred due to salt disproportionation, which generates insoluble NFPD, as confirmed by PXRD of the residue. The salts reach high saturation concentration before 60 min, which is indicative of immediate release formulation to achieve fast onset of therapeutic activity. Moreover, the salts exhibit high saturation in phosphate buffer saline media and improved permeability compared to the pure drug. Finally, the D,L-malic acid racemate of NFPD shows enhanced dissolution and permeability compared to all other salts and pure NFPD.

1 aMannava, M., K. Chaitan1 aDandela, Rambabu1 aTothadi, Srinu1 aSolomon, Anand1 aNangia, Ashwini, K. uhttps://library.ncl.res.in/content/naftopidil-molecular-salts-improved-dissolution-and-permeation03575nas a2200205 4500008004100000022001400041245006600055210006400121260000900185300001200194490000700206520292200213100001903135700002803154700001803182700002103200700002803221700002403249856009603273 2021 eng d a1528-748300aCan we identify the salt-cocrystal continuum state using XPS?0 aCan we identify the saltcocrystal continuum state using XPS cFEB  a735-7470 v213 a

X-ray photoelectron spectroscopy (XPS) is used to understand the nature of acid-base crystalline solids, to know whether the product is a salt (proton transfer, O-center dot center dot center dot H-N+) or a cocrystal (neutral adduct, O-H center dot center dot center dot N). The present study was carried out to explore if intermediate states of proton transfer from COOH to nitrogen (the proton resides between hydrogen bonded to O and N, O center dot center dot center dot H center dot center dot center dot N, quasi state) can be differentiated from a salt (complete proton transfer, N+-H center dot center dot center dot center dot O-) and cocrystal (no proton transfer, O-H center dot center dot center dot N) using N 1s XPS spectroscopy. The intermediate states of proton transfer arise when the pK(a) difference between the acid and the conjugate base is between -1 and 4, -1 < Delta pK(a) < 4, a situation common with COOH and pyridine functional groups present in drug molecules and pharmaceutically acceptable coformers. Complexes of pyridine N bases with aromatic COOH molecules in nine salts/cocrystals were cocrystallized, and their N 1s core binding energies in XPS spectra were measured. The proton state was analyzed by single-crystal X-ray diffraction for confirmation. Three new complexes were crystallized and analyzed by XPS spectra (without knowledge of their X-ray structures), to assess the predictive ability of XPS spectra in differentiating salt-cocrystal intermediate states against the extremities. The XPS results were subsequently confirmed by single-crystal X-ray data. Complexes of 3,5-dinitrobenzoic acid and isonicotinamide in 1:1 and 1:2 ratios exist as a salt and a salt-cocrystal continuum, respectively, as shown by the N 1s core binding energies. The proton states of the crystalline solids by XPS are in good agreement with the corresponding crystal structures. Other complexes, such as those of 3,5-dinitrobenzoic acid with 1,2-bis(4-pyridyl)ethylene, exhibit a salt-cocrystal continuum, maleic acids with 1,2-bis(4-pyridyl)ethylene and acridine are salts, 2-hydroxybenzoic acid and acridine is a salt, and the complex of 3,5-dinitrobenzoic acid and 3-hydroxypyridine is a salt and salt-cocrystal continuum, while fumaric acids with 1,2-bis(4-pyridyl)ethylene and acridine are cocrystals. Furthermore, three new acidbase complexes of 3,5-dinitrobenzoic acid with phenazine, 4-hydroxypyridine, and 4-cyanopyridine were studied initially by XPS and then confirmed by X-ray diffraction. In summary, since the N 1s binding energies cluster in a narrow range as cocrystals (398.7-398.9 eV) and salts (400.1-401.1 eV), it is clearly possible to differentiate between cocrystals and salts, but the saltcocrystal continuum values in XPS spectra are clustered in an intermediate range of cocrystals and salts but overlap with those of cocrystal or salt binding energies.

1 aTothadi, Srinu1 aShaikh, Tabrez, Rafique1 aGupta, Sharad1 aDandela, Rambabu1 aVinod, Chathakudath, P.1 aNangia, Ashwini, K. uhttps://library.ncl.res.in/content/can-we-identify-salt-cocrystal-continuum-state-using-xps01083nas a2200193 4500008004100000022001400041245011200055210006900167260000900236300001400245490000700259520038500266100002800651700002400679700002100703700001900724700002400743856012200767 2022 eng d a1359-734500aFluorobenzoic acid coformers to improve the solubility and permeability of the BCS class IV drug naftopidil0 aFluorobenzoic acid coformers to improve the solubility and perme cMAY  a5582-55850 v583 a

Crystalline salts of the low solubility and low permeability drug naftopidil were investigated with mono-, di-, tri-, and tetrafluorobenzoic acids as coformers to show that 245TFBA (2,4,5-trifluorobenzoic acid) is the optimal salt with faster dissolution and high permeability, thereby opening the study of fluorinated coformers in pharmaceutical cocrystals and salts.

1 aMannava, M., K. Chaitan1 aBommaka, Manish, K.1 aDandela, Rambabu1 aSolomon, Anand1 aNangia, Ashwini, K. uhttps://library.ncl.res.in/content/fluorobenzoic-acid-coformers-improve-solubility-and-permeability-bcs-class-iv-drug02013nas a2200229 4500008004100000245011400041210006900155260000800224300001400232490000700246520121200253100002301465700002401488700002101512700001901533700001701552700001901569700002101588700002401609700002401633856012601657 2022 eng d00aNovel crystal forms of Entresto: a supramolecular complex of trisodium sacubitril/valsartan hemi-pentahydrate0 aNovel crystal forms of Entresto a supramolecular complex of tris cOCT a7387-73930 v243 a

Entresto is a salt-cocrystal supramolecular complex with the chemical name trisodium sacubitril/valsartan hemi-pentahydrate for treating chronic heart failure and was approved by the US FDA in 2015. This multidrug complex was synthesized in our laboratory to investigate its polymorphic behavior. Different crystallization conditions, including various solvent systems, yielded different novel solid forms of Entresto (Form-I to Form-VI), including the reported form. All the novel solids are solvent-dependent and were reproducibly crystallized on a 10 g scale quantity. The 1H NMR spectra confirmed the 1 : 1 stoichiometry of the two drugs, namely, sacubitril and valsartan, in all the solid forms of the crystalline products. Powder X-ray diffraction and DSC analysis of the crystalline solids established that they are distinct crystalline forms. Stability studies under ambient conditions carried out over a one-year period showed higher stability for Form-I and Form-III compared to the other forms, including the innovator crystal form (labelled as Form-II). The novel crystal forms (notably Form-I and Form-III) exhibit higher stability and less hygroscopicity than the reported Form-II.

1 aShaikh, Tabrez, R.1 aGeorge, Christy, P.1 aBhukya, Priyanka1 aShelke, Nikita1 aPawar, Komal1 aGarai, Abhijit1 aDandela, Rambabu1 aGonnade, Rajesh, G.1 aNangia, Ashwini, K. uhttps://library.ncl.res.in/content/novel-crystal-forms-entresto-supramolecular-complex-trisodium-sacubitrilvalsartan-hemi02918nas a2200241 4500008004100000022001400041245013300055210006900188260000900257300001100266490000900277520208400286653001802370653002202388653001502410653001302425100002102438700002002459700002402479700002802503700002102531856012402552 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 uhttps://library.ncl.res.in/content/exploration-different-solid-variants-anticancer-medication-panobinostat-pnb-improved02163nas a2200205 4500008004100000245011100041210006900152260000800221300001200229490000700241520142900248100002101677700002401698700002301722700002001745700001901765700002001784700002101804856013201825 2024 eng d00aExploring novel cocrystals of milrinone: a cardioprotective drug combined with nutraceuticals and an NSAID0 aExploring novel cocrystals of milrinone a cardioprotective drug  cDEC a138-1450 v273 a

Milrinone is a bipyridine phosphodiesterase (PDE) inhibitor of the second generation. It's a PDE-III antagonist that raises cAMP levels to support heart function and acts as a systemic vasodilator in chronic decongested cardiovascular illness. It is categorised as class II in the Biopharmaceutics Classification System (BCS), indicating that it exhibits poor aqueous solubility and high permeability. Three new cocrystals of the cardioprotective drug milrinone (MR) with two nutraceuticals, e.g. sesamol (SES) and resveratrol (RES), and an anti-inflammatory drug, e.g. niflumic acid (NIF), were successfully synthesised using mechanochemical and solution crystallisation techniques. Thermal analysis (DSC and TGA) and diffraction tools (PXRD and SCXRD) were used to obtain structural insights into all the cocrystals. Their crystal structures indicate that the dimeric interactions in MR are preserved in the crystal structures in addition to carboxylic acid/phenol & ctdot;pyridine heterosynthons. Among the three synthesized molecular solids, MR.SES was more soluble than the native drug. The solubility of the cocrystals was correlated with polar surface contacts, the solubility of the coformer and melting points (inversely). We believe that the new MR.SES cocrystal offers a novel approach to enhance the drug's solubility, which may have a positive impact on its synergistic cardioprotective effects.

1 aKenguva, Gowtham1 aRout, Smruti, Rekha1 aShaikh, Tabrez, R.1 aBaidya, Debjani1 aShelke, Nikita1 aSanphui, Palash1 aDandela, Rambabu uhttps://library.ncl.res.in/content/exploring-novel-cocrystals-milrinone-cardioprotective-drug-combined-nutraceuticals-and-nsaid02444nas a2200289 4500008004100000022001400041245014900055210006900204260000800273300001500281490000600296520142700302653002001729653002901749653001801778653004201796653001701838100002101855700002401876700001601900700002001916700002301936700002201959700002201981700002102003856013002024 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 uhttps://library.ncl.res.in/content/new-binary-adducts-panobinostat-different-carboxylic-acid-based-nsaids-structural-analysis02754nas a2200229 4500008004100000245008700041210006900128260000900197300001200206490000700218520202400225653001702249653001202266653001502278653000902293653001902302100002502321700002002346700002602366700002102392856011102413 2024 eng d00aNovel molecular adducts of an anti-cancer drug vandetanib with enhanced solubility0 aNovel molecular adducts of an anticancer drug vandetanib with en cJAN  a248-2600 v263 a

The solubility, permeability, and dissolution rate of an active pharmaceutical ingredient (API) are critical factors in determining its pharmacokinetic performance in oral dosage forms. Modifying these properties can potentially enhance the drug's pharmacokinetics. Vandetanib (VDTB), classified as a class II anti-cancer drug in the biopharmaceutical classification system (BCS), suffers from low solubility (0.008 mg mL-1) and an extended pharmacokinetic half-life (19 days), necessitating the administration of high doses, which leads to undesirable side effects. To address this issue, we have employed a crystal engineering approach to enhance the solubility of VDTB. We employed the liquid-assisted grinding (LAG) method followed by the slow evaporation technique to prepare novel solid forms of VDTB by incorporating various aliphatic dicarboxylic acids, including succinic acid (SUA), adipic acid (ADA), pimelic acid (PIA), azelaic acid (AZA), and sebacic acid (SBA). These newly obtained solid forms were characterized by SC-XRD, PXRD, TGA, and DSC experiments. The crystal structure analyses revealed a proton transfer between the carboxylic acid group of aliphatic acids and the N-methyl piperidine moiety of VDTB, confirming salt/adduct formation. Additionally, all of the molecular salts were stabilized by charge-assisted N+-HMIDLINE HORIZONTAL ELLIPSISO- hydrogen bonds, while the parent VDTB crystal structure is stabilised by N-HMIDLINE HORIZONTAL ELLIPSISN interactions. Moreover, the solubility and dissolution rate of these new solid forms were assessed in a pH 7.4 phosphate buffer medium, with the results indicating that all of the solid forms, except for VDTB:SBA, exhibited higher solubility compared to pure VDTB. These findings offer promising prospects for the development of an improved VDTB formulation with enhanced pharmacokinetic properties. Successful attempt to improve the solubility and dissolution rate of Vandetanib - an anti-cancer drug, by crystal engineering approach.

10aAmorfization10ahydrate10aParameters10aSalt10aThyroid-Cancer1 aBandaru, Ravi, Kumar1 aGiri, Lopamudra1 aKrishna, Gamidi, Rama1 aDandela, Rambabu uhttps://library.ncl.res.in/content/novel-molecular-adducts-anti-cancer-drug-vandetanib-enhanced-solubility00844nas a2200241 4500008004100000245010300041210006900144260000900213300001400222490000700236653002900243653001400272653002500286653001500311100002100326700002400347700002300371700002000394700001900414700002000433700002100453856012800474 2024 eng d00aStructural insights into ketanserin salts with aliphatic acids and their physiochemical properties0 aStructural insights into ketanserin salts with aliphatic acids a cNOV  a6260-62680 v2610aPHARMACEUTICAL COCRYSTAL10aSEROTONIN10aSHYDROCHLOROTHIAZIDE10asolubility1 aKenguva, Gowtham1 aRout, Smruti, Rekha1 aShaikh, Tabrez, R.1 aBaidya, Debjani1 aShelke, Nikita1 aSanphui, Palash1 aDandela, Rambabu uhttps://library.ncl.res.in/content/structural-insights-ketanserin-salts-aliphatic-acids-and-their-physiochemical-properties02497nas a2200289 4500008004100000022001400041245014200055210006900197260000800266300001100274490000900285520150000294653002401794653001801818653003501836653001501871100002101886700002401907700001601931700002001947700002801967700002301995700002002018700001902038700002102057856012902078 2025 eng d a0022-286000aSynthesis, characterization and theoretical investigations of the newly developed molecular salts of an anti-psychotic drug (Penfluridol)0 aSynthesis characterization and theoretical investigations of the cAPR a1413920 v13283 a

Penfluridol (PEN) is a clinically relevant antipsychotic medication used to treat schizophrenia; nevertheless, its bioavailability is limited due to its poor solubility. To address this issues, new molecular salts of PEN are being produced utilizing an array of GRAS (Generally Recognised AS Safe) salt formers such as oxalic acid (OXA), malonic acid (MAL), maleic acid (MAE), and an artificial sweetener (saccharin (SAC)). A variety of solid-state analytical techniques were used to identify and characterize the resulting molecular salts. Moreover, PEN and its novel salts' solubility were assessed using high-performance liquid chromatography (HPLC) and the data revealed that among all the adducts PEN.MAL exhibited a significantly higher solubility which is similar to 15 times more than the parent drug PEN. Furthermore, in order to enhance comprehension of the hydrogen bonding interaction, the Hirshfeld surface (HS), frontier molecular orbital (HOMO-LUMO), non-covalent interaction plots (NCIs), and electrostatic potential maps (ESP) investigations are discussed. Additionally, the stability of the synthesized adducts was evaluated over a 2-week period under accelerated humidity (90 % +/- 5 % RH, 40 +/- 1 degrees C) and it was observed that all the adducts demonstrated excellent stability. In light of the aforementioned observations, we expect that the latest discovery will be a superior alternative for refining and strengthening the pharmacological features of PEN.

10aAnti-psychotic drug10aHydrogen bond10aLiquid-assisted grinding (LAG)10asolubility1 aKenguva, Gowtham1 aRout, Smruti, Rekha1 aKar, Ananya1 aGiri, Lopamudra1 aMahapatra, Sanat, Kumar1 aShaikh, Tabrez, R.1 aBaidya, Debjani1 aShelke, Nikita1 aDandela, Rambabu uhttps://library.ncl.res.in/content/synthesis-characterization-and-theoretical-investigations-newly-developed-molecular-salts