1,867 research outputs found

    Polimorfismos del gen CLEC7A y riesgo de infección fúngica

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    Memoria del trabajo de investigación para optar al Título de Máster en Investigación Biomédica presentado por Cristina de Ramón Sánchez en la Universidad de Valladolid, Instituto de Biología y Genética Molecular (IBGM), Dpto. Daño tisular inmune e Inmunidad Innata.Los pacientes con enfermedades oncohematológicas tienen mayor riesgo de padecer infecciones fúngicas que la población general debido a la inmunosupresión producida por la propia enfermedad y a los efectos indeseables de los tratamientos que reciben. Esta combinación de factores de riesgo implica altas tasas de comorbilidad y mortalidad por lo que sería necesario establecer estrategias de prevención estandarizadas y fundamentadas en estudios con evidencia científica. Las infecciones fúngicas más frecuentes son las producidas por Aspergillus en el caso de los pacientes sometidos a trasplante de médula y por Candida en situaciones más convencionales, aunque infecciones por Cryptococcus y Pneumocystis jiroveci no son inusuales.Peer Reviewe

    Polimorfismos del gen CLEC7A y riesgo de infección fúngica

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    Los pacientes con enfermedades oncohematológicas tienen mayor riesgo de padecer infecciones fúngicas que la población general debido a la inmunosupresión producida por la propia enfermedad y a los efectos indeseables de los tratamientos que reciben. Esta combinación de factores de riesgo implica altas tasas de comorbilidad y mortalidad por lo que sería necesario establecer estrategias de prevención estandarizadas y fundamentadas en estudios con evidencia científica. Las infecciones fúngicas más frecuentes son las producidas por Aspergillus en el caso de los pacientes sometidos a trasplante de médula y por Candida en situaciones más convencionales, aunque infecciones por Cryptococcus y Pneumocystis jiroveci no son inusuales.Máster en Investigación Biomédic

    PHF2 regulates homology-directed DNA repair by controlling the resection of DNA double strand breaks

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    Post-translational histone modifications and chromatin remodelling play a critical role controlling the integrity of the genome. Here, we identify histone lysine demethylase PHF2 as a novel regulator of the DNA damage response by regulating DNA damage-induced focus formation of 53BP1 and BRCA1, critical factors in the pathway choice for DNA double strand break repair. PHF2 knockdown leads to impaired BRCA1 focus formation and delays the resolution of 53BP1 foci. Moreover, irradiation-induced RPA phosphorylation and focus formation, as well as localization of CtIP, required for DNA end resection, to sites of DNA lesions are affected by depletion of PHF2. These results are indicative of a defective resection of double strand breaks and thereby an impaired homologous recombination upon PHF2 depletion. In accordance with these data, Rad51 focus formation and homology-directed double strand break repair is inhibited in cells depleted for PHF2. Importantly, we demonstrate that PHF2 knockdown decreases CtIP and BRCA1 protein and mRNA levels, an effect that is dependent on the demethylase activity of PHF2. Furthermore, PHF2-depleted cells display genome instability and are mildly sensitive to the inhibition of PARP. Together these results demonstrate that PHF2 promotes DNA repair by homologous recombination by controlling CtIP-dependent resection of double strand breaks.España Ministerio de Ciencia e Innovacion SAF2016-80626-REspaña, Fundación Canaria Instituto de Investigación Sanitaria de Canarias (FIISC) [PIFUN16/18

    Internal translation of the connexin 43 transcript

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    Connexin 43 (Cx43), the most widely expressed gap junction protein, is associated with a number of physiological and pathological conditions. Many functions of Cx43 have been shown to be independent of gap junction formation and only require the expression of Cx43 C-terminal fragments. Recent evidence demonstrated that naturally occurring C-terminal isoforms can be generated via internal translation. Here, we confirm that C-terminal domains of Cx43, particularly the major 20-kDa isoform, can be independently generated and regulated by internal translation of the same single GJA1 gene transcript that encodes full-length Cx43. Through direct RNA transfection experiments, we provide evidence that internal translation is not due to a bona fide cap-independent IRES-mediated mechanism, as upstream ribosomal scanning or translation is required. In addition to the mTOR pathway, we show for the first time, using both inhibitors and cells from knockout mice, that the Mnk1/2 pathway regulates the translation of the main 20-kDa isoform. Internal translation of the Cx43 transcript occurs but is not cap-independent and requires translation upstream of the internal start codon. In addition to the PI3K/AKT/mTOR pathway, the major 20-kDa isoform is regulated by the Mnk1/2 pathway. Our results have major implications for past and future studies escribing gap junction-independent functions of Cx43 in cancer and other pathological conditions. This study provides further clues to the signalling pathways that regulate internal mRNA translation, an emerging mechanism that allows for increased protein diversity and functional complexity from a single mRNA transcript

    Nanoparticle-cell-nanoparticle communication by stigmergy to enhance poly(I:C) induced apoptosis in cancer cells

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    [EN] Nanoparticle-cell-nanoparticle communication by stigmergy was demonstrated using two capped nanodevices. The first community of nanoparticles (i.e.S(RA)(IFN)) is loaded with 9-cis-retinoic acid and capped with interferon-gamma, whereas the second community of nanoparticles (i.e.S(sulf)(PIC)) is loaded with sulforhodamine B and capped with poly(I:C). The uptake ofS(RA)(IFN)by SK-BR-3 breast cancer cells enhanced the expression of TLR3 receptor facilitating the subsequent uptake ofS(sulf)(PIC)and cell killing.We thank the Spanish Government (projects RTI2018-100910-B-C41 and RTI2018-101599-B-C22 (MCUI/FEDER, EU)), Generalitat Valenciana (project PROMETEO2018/024) and CIBER-BBN (project NANOCOMMUNITY) for support. A. U. and C. G are grateful to the Ministry of Education, Culture and Sport for her doctoral FPU grant.Ultimo, A.; De La Torre-Paredes, C.; Giménez, C.; Aznar, E.; Coll, C.; Marcos Martínez, MD.; Murguía, JR.... (2020). Nanoparticle-cell-nanoparticle communication by stigmergy to enhance poly(I:C) induced apoptosis in cancer cells. Chemical Communications. 56(53):7273-7276. https://doi.org/10.1039/d0cc02795bS727372765653Schaming, D., & Remita, H. (2015). Nanotechnology: from the ancient time to nowadays. Foundations of Chemistry, 17(3), 187-205. doi:10.1007/s10698-015-9235-yHauert, S., & Bhatia, S. N. (2014). Mechanisms of cooperation in cancer nanomedicine: towards systems nanotechnology. Trends in Biotechnology, 32(9), 448-455. doi:10.1016/j.tibtech.2014.06.010Theraulaz, G., & Bonabeau, E. (1999). A Brief History of Stigmergy. Artificial Life, 5(2), 97-116. doi:10.1162/106454699568700Llopis-Lorente, A., Díez, P., Sánchez, A., Marcos, M. D., Sancenón, F., Martínez-Ruiz, P., … Martínez-Máñez, R. (2017). Interactive models of communication at the nanoscale using nanoparticles that talk to one another. Nature Communications, 8(1). doi:10.1038/ncomms15511Luis, B., Llopis‐Lorente, A., Rincón, P., Gadea, J., Sancenón, F., Aznar, E., … Martínez‐Máñez, R. (2019). An Interactive Model of Communication between Abiotic Nanodevices and Microorganisms. Angewandte Chemie International Edition, 58(42), 14986-14990. doi:10.1002/anie.201908867De la Torre, C., Domínguez-Berrocal, L., Murguía, J. R., Marcos, M. D., Martínez-Máñez, R., Bravo, J., & Sancenón, F. (2018). ϵ -Polylysine-Capped Mesoporous Silica Nanoparticles as Carrier of the C 9h Peptide to Induce Apoptosis in Cancer Cells. Chemistry - A European Journal, 24(8), 1890-1897. doi:10.1002/chem.201704161García-Fernández, A., García-Laínez, G., Ferrándiz, M. L., Aznar, E., Sancenón, F., Alcaraz, M. J., … Orzáez, M. (2017). Targeting inflammasome by the inhibition of caspase-1 activity using capped mesoporous silica nanoparticles. Journal of Controlled Release, 248, 60-70. doi:10.1016/j.jconrel.2017.01.002Murugan, C., Rayappan, K., Thangam, R., Bhanumathi, R., Shanthi, K., Vivek, R., … Kannan, S. (2016). Combinatorial nanocarrier based drug delivery approach for amalgamation of anti-tumor agents in breast cancer cells: an improved nanomedicine strategy. Scientific Reports, 6(1). doi:10.1038/srep34053Van Rijt, S. H., Bölükbas, D. A., Argyo, C., Datz, S., Lindner, M., Eickelberg, O., … Meiners, S. (2015). Protease-Mediated Release of Chemotherapeutics from Mesoporous Silica Nanoparticles to ex Vivo Human and Mouse Lung Tumors. ACS Nano, 9(3), 2377-2389. doi:10.1021/nn5070343Llopis-Lorente, A., Lozano-Torres, B., Bernardos, A., Martínez-Máñez, R., & Sancenón, F. (2017). Mesoporous silica materials for controlled delivery based on enzymes. Journal of Materials Chemistry B, 5(17), 3069-3083. doi:10.1039/c7tb00348jBianchi, F., Pretto, S., Tagliabue, E., Balsari, A., & Sfondrini, L. (2017). Exploiting poly(I:C) to induce cancer cell apoptosis. Cancer Biology & Therapy, 18(10), 747-756. doi:10.1080/15384047.2017.1373220Ultimo, A., Giménez, C., Bartovsky, P., Aznar, E., Sancenón, F., Marcos, M. D., … Murguía, J. R. (2016). Targeting Innate Immunity with dsRNA-Conjugated Mesoporous Silica Nanoparticles Promotes Antitumor Effects on Breast Cancer Cells. Chemistry - A European Journal, 22(5), 1582-1586. doi:10.1002/chem.201504629Bernardo, A. R., Cosgaya, J. M., Aranda, A., & Jiménez-Lara, A. M. (2013). Synergy between RA and TLR3 promotes type I IFN-dependent apoptosis through upregulation of TRAIL pathway in breast cancer cells. Cell Death & Disease, 4(1), e479-e479. doi:10.1038/cddis.2013.5Clarke, N., Jimenez-Lara, A. M., Voltz, E., & Gronemeyer, H. (2004). Tumor suppressor IRF-1 mediates retinoid and interferon anticancer signaling to death ligand TRAIL. The EMBO Journal, 23(15), 3051-3060. doi:10.1038/sj.emboj.7600302Kajita, A. i., Morizane, S., Takiguchi, T., Yamamoto, T., Yamada, M., & Iwatsuki, K. (2015). Interferon-Gamma Enhances TLR3 Expression and Anti-Viral Activity in Keratinocytes. Journal of Investigative Dermatology, 135(8), 2005-2011. doi:10.1038/jid.2015.125Weihua, X., Kolla, V., & Kalvakolanu, D. V. (1997). Modulation of Interferon Action by Retinoids. Journal of Biological Chemistry, 272(15), 9742-9748. doi:10.1074/jbc.272.15.974

    Polyglutamic Acid-Gated Mesoporous Silica Nanoparticles for Enzyme-Controlled Drug Delivery

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    This document is the Accepted Manuscript version of a Published Work that appeared in final form in Langmuir, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.langmuir.6b01715.Mesoporous silica nanoparticles (MSNs) are highly attractive as supports in the design of controlled delivery systems that can act as containers for the encapsulation of therapeutic agents, overcoming common issues such as poor water solubility and poor stability of some drugs and also enhancing their bioavailability. In this context, we describe herein the development of polyglutamic acid (PGA)-capped MSNs that can selectively deliver rhodamine B and doxorubicin. PGA-capped MSNs remain closed in an aqueous environment, yet they are able to deliver the cargo in the presence of pronase because of the hydrolysis of the peptide bonds in PGA. The prepared solids released less than 20% of the cargo in 1 day in water, whereas they were able to reach 90% of the maximum release of the entrapped guest in ca. 5 h in the presence of pronase. Studies of the PGA-capped nanoparticles with SK-BR-3 breast cancer cells were also undertaken. Rhodamine-loaded nanoparticles were not toxic, whereas doxorubicin-loaded nanoparticles were able to efficiently kill more than 90% of the cancer cells at a concentration of 100 μg/mL.A.T. wishes to express her gratitude to the Erasmus mundus (Svagata.eu) financial support. A.U. and C. de la T. are grateful to the Spanish Ministry of Education, Culture and Sport for her doctoral fellowship. We thank the Spanish Government (Project MAT2015-64139-C4-1-R, MINECO/FEDER) and Generalitat Valenciana (Project PROMETEOII/2014/047) for their support. The authors also thank UPV electron microscopy services for the technical support.Tukappa, A.; Ultimo, A.; De La Torre Paredes, C.; Pardo Vicente, MT.; Sancenón Galarza, F.; Martínez-Máñez, R. (2016). Polyglutamic Acid-Gated Mesoporous Silica Nanoparticles for Enzyme-Controlled Drug Delivery. Langmuir. 32(33):8507-8515. https://doi.org/10.1021/acs.langmuir.6b01715S85078515323

    Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

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    [EN] A novel organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula-(C10H15N2)(2)H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid H5P3O10 at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-(HO)-O-center dot center dot center dot, O-(HO)-O-center dot center dot center dot, and C-(HO)-O-center dot center dot center dot hydrogen bonds, building up a three-dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surface analysis. In order to support the experimental results, a density functional theory (DFT) calculation was performed, using the Becke-3-parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FTIR, NMR, UV-visible, and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.This work is supported by the Tunisian National Ministry of Higher Education and Scientific Research.Oueslati, Y.; Kansiz, S.; Dege, N.; De La Torre Paredes, C.; Llopis-Lorente, A.; Martínez-Máñez, R.; Sta, WS. (2022). Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate. Journal of Molecular Modeling. 28(3):1-13. https://doi.org/10.1007/s00894-022-05047-5113283Rajkumar R, Praveen Kumar P (2019) Structure, crystal growth and characterization of piperazinium bis (4-nitrobenzoate) dihydrate crystal for nonlinear optics and optical limiting applications. J Mol Struct 1179:108–117. https://doi.org/10.1016/j.molstruc.2018.10.085Chaouachi S, Hamdi B, Zouari R (2017) Crystal structure, electrical study and dielectric behavior of a new centrosymmetric hybrid material. Synth Met 223:122–213. https://doi.org/10.1016/j.synthmet.2016.11.030Hamdi M, Karoui S, Oueslati A, Kamoun S, Hlel F (2018) Synthesis, crystal structure and dielectric properties of the new organic-inorganic hybrid compound [C6H10N2]7[Bi2Cl11]2.4[Cl]. J Mol Struct 1154:516–523. https://doi.org/10.1016/j.molstruc.2017.10.063Karoui K, Rhaiem AB, Guidara K (2012) Dielectric properties and relaxation behavior of [TMA] 2Zn0. 5Cu0. 5Cl4 compound. Phys B407:489–493. https://doi.org/10.1016/j.physb.2011.11.021Hachani A, Dridi I, Elleuch S, Roisnel T, Kefi R (2019) Crystal structure, spectroscopic and biological study of a new inorganic-organic hybrid compound [Cd4Cl12(H2O)2]n (C10N4H28)n. Inorg Chem Commun 100:134–143. https://doi.org/10.1016/j.inoche.2018.12.006Hajji R, Fersi MA, Hajji S, Hlel F, Ben Ahmed A (2019) Hirshfeld surface analysis, vibrational spectra, optical, DFT studies and biological activities of (C7H12N2)2[SnCl6]Cl2. 1.5H2O compound. Chem Phys Lett 722:160–172. https://doi.org/10.1016/j.cplett.2019.02.045Kamminga ME, Gélvez-Rueda MC, Maheshwari S, van Droffelaar IS, Baas J, Blake GR, Grozema FC, Palstra TTM (2019) Electronic mobility and crystal structures of 2,5-dimethylanilinium triiodide and tin-based organic-inorganic hybrid compounds. J Solid State Chem 270:593–600. https://doi.org/10.1016/j.jssc.2018.12.029Henchiri R, Ennaceur N, Cordier M, Ledoux-Rak I, Elaloui E (2017) Synthesis, X-ray crystal structure and highly non-linear optical properties of inorganic-organic hybrid compound: 1,4-diazbicyclo-octane oxonium tri- nitrates single crystal. J Phys Chem Solids 106:58–64. https://doi.org/10.1016/j.jpcs.2017.02.011Oueslati Y, Kansız S, Valkonen A, Sahbani T, Dege N, Smirani W (2019) Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7. J Mol Struct 1196:499–507. https://doi.org/10.1016/j.molstruc.2019.06.110Ben Rached A, Guionneau P, Lebraud E, Mhiri T, Elaoud Z (2017) Structural versus electrical properties of an organic-inorganic hybrid material based on sulfate. J Phys Chem Solids 100:25–32. https://doi.org/10.1016/j.jpcs.2016.09.006Nenwa J, Djomo ED, Nfor EN, Djonwouo PL, Mbarki M, Fokwa BPT (2015) Two novel organic–inorganic hybrid compounds with straight and zigzag chain alignments of Cu(II) centers: synthesis, crystal structure, spectroscopy, thermal analysis and magnetism. Polyhedron 99:26–33. https://doi.org/10.1016/j.poly.2015.06.023Vishwakarma AK, Kumari R, Ghalsasi PS, Arulsamy N (2017) Crystal structure, thermochromic and magnetic properties of organic-inorganic hybrid compound: (C7H7N2S)2CuCl4. J Mol Struct 1141:93–98. https://doi.org/10.1016/j.molstruc.2017.03.076Teiten M-H, Dicato M, Diederich M (2014) Hybrid curcumin compounds: a new strategy for cancer treatment. Molecules 19:20839–20863. https://doi.org/10.3390/molecules191220839Ruiz-Hitzky E, Aranda P, Darder M, Rytwo G (2010) Hybrid materials based on clays for environmental and biomedical applications. J Mater Chem 20:9306–9321. https://doi.org/10.1039/C0JM00432DSmirani W, Nasr CB, Rzaigui M (2004) Synthesis and crystal structure of a new o-ethylphenylammonium triphosphate [2-C2H5C6H4NH3]3H2P3O10. Mater Res Bull 39:1103–1111. https://doi.org/10.1016/j.materresbull.2004.02.013Smirani W, Nasr CB, Rzaigui M (2004) Synthesis and structure characterization of piperazine1,4-diium triphosphate. Phosphorus Sulfur Silicon Relat Elem 179:2195–2204. https://doi.org/10.1080/10426500490475003Sta W, Mohamed R (2005) Crystal structure of tris(3,5-diinethoxyanilinium) dihydrogentriphosphate, [(CH3O)2(C6H3NH3)]3[H2P3O10]. Z Kristallogr NCS 220:250–252. https://doi.org/10.1524/ncrs.2005.220.14.260Sta W, Mohamed R (2005) Structural characterization of a new organic triphosphate, [4-(OCH3)C6H4CH2NH3]4H2P3O10H4P3O10. Anal Sci: X-Ray Struct Anal Online 21:x109–x110. https://doi.org/10.2116/analscix.21.x109Smirani W (2007) Crystal structure and spectroscopic studies of [2,6-(C2H5)2C6H3NH3]2H3P3O10. Phosphorus Sulfur Silicon Relat Elem 182:1727–1737. https://doi.org/10.1080/10426500701313904Souissi S, Smirani W, Nasr CB, Rzaigui M (2007) Structural and physicochemical studies of [2,3-(CH3)2C6H3NH3]4HP3O10.2H2O. Phosphorus Sulfur Silicon Relat Elem 182:2731–2743. https://doi.org/10.1080/10426500701519336Mechergui J, Belam W, Mohamed R (2007) Crystal structure of 1-(2,3-dimethylphenyl) piperazinium dihydrogentriphosphate trihydrate, [C12H19N2]3[H2P3O10]. 3H2O. Z Kristallogr NCS 222:409–411. https://doi.org/10.1524/ncrs.2007.0174Belghith S, Hamada LB, Jouini A (2013) Crystal structure and physicochemical properties of a new 4,4′-diammoniumdiphenylether triphosphate [C12H14N2O]2HP3O10.2H2O. J Inorg Organomet Polym Mater 23:779–783. https://doi.org/10.1007/s10904-013-9831-zRyckebusch A, Debreu-Fontaine M-A, Mouray E, Grellier P, Sergheraert C, Melnyk P (2005) Synthesis and antimalarial evaluation of new N1-(7-chloro-4-quinolyl)-1,4-bis(3-aminopropyl)piperazine derivatives. Bioorg Med Chem Lett 15:297–302. https://doi.org/10.1016/j.bmcl.2004.10.080Ryckebusch A, Deprez-Poulain R, Debreu-Fontaine M-A, Vandaele R, Mouray E, Grellier P, Sergheraert C (2003) Synthesis and antimalarial evaluation of new 1,4-bis(3-aminopropyl)piperazine derivatives. Bioorg Med Chem Lett 13:3783–3787. https://doi.org/10.1016/j.bmcl.2003.07.008Wang S-F, Yin Y, Qiao F, Wu X, Sha S, Zhang L, Zhu H-L (2014) Synthesis, molecular docking and biological evaluation of coumarin derivatives containing piperazine skeleton as potential antibacterial agents. Bioorg Med Chem 22:2409–2415. https://doi.org/10.1016/j.bmc.2014.09.048Yevich JP, New JS, Smith DW, Lobeck WG, Catt JD, Minielli JL, Eison MS, Taylor DP, Riblet LA, Temple DL (1986) Synthesis and biological evaluation of 1-(1,2-benzisothiazol-3-yl) and (1,2-benzisoxazol-3-yl) piperazine derivatives as potential antipsychotic agents. J Med Chem 29:359–369. https://doi.org/10.1021/jm00153a010Bhosale SH, Kanhed AM, Dash RC, Suryawanshi MR, Mahadik KR (2014) Design, synthesis, pharmacological evaluation and computational studies of 1-(biphenyl-4-yl)-2-[4-(substituted phenyl)-piperazin-1-yl]ethanones as potential antipsychotics. Eur J Med Chem 74:358–365. https://doi.org/10.1016/j.ejmech.2013.12.043Bali A, Malhotra S, Dhir H, Kumar A, Sharma A (2009) Synthesis and evaluation of 1-(quinoliloxypropyl)-4-aryl piperazines for atypical antipsychotic effect. Bioorg Med Chem Lett 19:3041–3044. https://doi.org/10.1016/j.bmcl.2009.04.019Suryavanshi H, Rathore M (2017) Synthesis and biological activities of piperazine derivatives as antimicrobial and antifungal agents. Org Commun 10:228–238. https://doi.org/10.25135/acg.oc.23.17.05.026Koparde S, Hosamani KM, Kulkarni V, Joshi SD (2018) Synthesis of coumarin-piperazine derivatives as potent anti-microbial and anti-inflammatory agents, and molecular docking studies. Chem Data Collect 15–16:197–206. https://doi.org/10.1016/j.cdc.2018.06.001Sheldrick G (2015) SHELXT -integrated space-group and crystal-structure determination. Acta Cryst A71:3–8. https://doi.org/10.1107/S2053273314026370Sheldrick GM (2015) Crystal structure refinement with SHELXL. Acta Cryst C71:3–8. https://doi.org/10.1107/S2053229614024218Brandenburg K (1998) DIAMOND Version 2.0Wolff S, Grimwood D, McKinnon J, Turner M, Jayatilaka D, Spackman M (2012) Crystal explorer. The University of Western Australia Perth, AustraliaFrisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al- Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision E.01. Gaussian, Inc., WallingfordDennington R II, Keith T, Millam J (2007) Gauss View, Version 4.1.2. Semichem Inc., Shawnee MissionTamer Ö, Avcı D, Atalay Y (2016) Synthesis, X-ray crystal structure, photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal. J Phys Chem Solids 99:124–133. https://doi.org/10.1016/j.jpcs.2016.08.013Baur W (1974) The geometry of polyhedral distortions. Predictive relationships for the phosphate group. Acta Cryst B30:1195–1215. https://doi.org/10.1107/S0567740874004560Cremer D, Pople JA (1975) General definition of ring puckering coordinates. J Am Chem Soc 97:1354–1358. https://doi.org/10.1021/ja00839a011Hansia P, Guruprasad N, Vishveshwara S (2006) Ab initio studies on the tri- and diphosphate fragments of adenosine triphosphate. Biophys Chem 119:127–136. https://doi.org/10.1016/j.bpc.2005.07.011McKinnon JJ, Spackman MA, Mitchell AS (2004) Novel tools for visualizing and exploring intermolecular interactions in molecular crystals. Acta Cryst B60:627–668. https://doi.org/10.1107/S0108768104020300Spackman MA, Jayatilaka D (2009) Hirshfeld surface analysis. Cryst Eng Comm 11:19–32. https://doi.org/10.1039/B818330ASpackman MA, Byrom PG (1997) A novel definition of a molecule in a crystal. Chem Phys Lett 267:215–220. https://doi.org/10.1016/S0009-2614(97)00100-0Ilmi R, Kansız S, Dege N, Khan MS (2019) Synthesis, structure, Hirshfeld surface analysis and photophysical studies of red emitting europium acetylacetonate complex incorporating a phenanthroline derivative. J Photochem Photobiol A 377:268–281. https://doi.org/10.1016/j.jphotochem.2019.03.036Kansiz S, Dege N, Topcu Y, Atalay Y, Gaidai SV (2018) Crystal structure and Hirshfeld surface analysis of (succinato κO)[N, N, N′, N′ tetra­kis­(2 hy­dr­oxy­eth­yl)ethyl­enedi­amine κ5O, N, N′, O′, O′′]nickel(II) tetra­hydrate. Acta Crystallogr E74:1700–1704. https://doi.org/10.1107/S2056989018015359Kansız S, Tolan A, İçbudak H, Dege N (2019) Synthesis, crystallographic structure, theoretical calculations, spectral and thermal properties of trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate. J Mol Struct 1190:102–115. https://doi.org/10.1016/j.molstruc.2019.04.058Guerrab W, Chung I-M, Kansiz S, Mague JT, Dege N, Taoufik J, Salghi R, Ali IH, Khan MI, Lgaz H, Ramli Y (2019) Synthesis, structural and molecular characterization of 2,2-diphenyl-2H,3H,5H,6H,7H-imidazo[2,1-b][1,3]thiazin-3-one. J Mol Struct 1197:369–376. https://doi.org/10.1016/j.molstruc.2019.07.081Gabelica-Robert M, Tarte P (1982) Infrared spectrum of crystalline and glassy pyrophosphates: preservation of the pyrophosphate group in the glassy structure. J Mol Struct 79:251–254. https://doi.org/10.1016/0022-2860(82)85061-8Cornilson BC (1984) Solid state vibrational spectra of calcium pyrophosphate dihydrate. J Mol Struct 117:1–9. https://doi.org/10.1016/0022-2860(84)87237-3Sivakumar C, Balachandran V, Narayana B, Salian VV, Revathi B, Shanmugapriya N, Vanasundari K (2021) Molecular spectroscopic investigation, quantum chemical, molecular docking and biological evaluation of 2-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-5-[4-(propan-2-yl) phenyl-3, 5-dihydro-1H-pyrazole-yl] ethanone. J Mol Struct 1224:129010. https://doi.org/10.1016/j.molstruc.2020.129010Shoba D, Karabacak M, Periandy S, Ramalingam S (2011) FT-IR and FT-Raman vibrational analysis, ab initio HF and DFT simulations of isocyanic acid 1-naphthyl ester. Spectrochim Acta Part A 81:504–518. https://doi.org/10.1016/j.saa.2011.06.044Kansız S, Dege N (2018) Synthesis, crystallographic structure, DFT calculations and Hirshfeld surface analysis of a fumarate bridged Co(II) coordination polymer. J Mol Struct 1173:42–51. https://doi.org/10.1016/j.molstruc.2018.06.071Ersanli CC, Kantar GK, Şaşmaz S (2017) Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate. J Mol Struct 1143:318–327. https://doi.org/10.1016/j.molstruc.2017.04.032Tankov I, Yankova R (2019) Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1,2,4-triazolium nitrate. J Mol Struct 1179:581–592. https://doi.org/10.1016/j.molstruc.2018.11.050Pearson RG (1988) Absolute electronegativity and hardness: application to inorganic chemistry. Inorg Chem 27:734–740. https://doi.org/10.1021/ic00277a030Sastri V, Perumareddi J (1997) Molecular orbital theoretical studies of some organic corrosion inhibitors. Corrosion 53:617–622. https://doi.org/10.5006/1.3290294Şen F, Kansiz S, Uçar I (2017) A one-dimensional copper(II) coordination polymer incorporating succinate and N, N-di­ethyl­ethyl­ene­diamine ligands: crystallographic analysis, vibrational and surface features, and DFT analysis. Acta Crystallogr C 73:517–524. https://doi.org/10.1107/S2053229617008452Demircioğlu Z, Ersanli CC, Kantar GK, Şaşmaz S (2019) Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile. J Mol Struct 1181:25–37. https://doi.org/10.1016/j.molstruc.2018.12.072Tankov I, Yankova R (2019) Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate. Spectrochim Acta A 219:53–67. https://doi.org/10.1016/j.saa.2019.04.027Gopi V, Subbiahraj S, Chemmanghattu K, Ramamurthy PC (2020) 2,3-di(2-furyl) quinoxaline bearing 3 -ethyl rhodanine and 1,3 indandione based heteroaromatic conjugated T-shaped push-pull chromophores: design, synthesis, photophysical and non-linear optical investigations. Dyes Pigments 173:107887. https://doi.org/10.1016/j.dyepig.2019.107887Khedhiri L, Hamdi A, Soudani S, Kaminsky W, Lefebvre F, Jelsch C, Wojtaś M, Ben Nasr C (2018) Crystal structure, Hirshfeld surface analysis, thermal behavior and spectroscopic investigations of a new organic cyclohexaphosphate, (C10H15N2)4(Li)2(P6O18)(H2O)6. J Mol Struct 1171:429–437. https://doi.org/10.1016/j.molstruc.2018.06.015Essid M, Aloui Z (2019) Synthesis, Hirshfeld surface analysis and physicochemical studies of non-centrosymmetric semi-organic compound: [C10H15N2](H2PO4). Chem Data Collect 24:100285. https://doi.org/10.1016/j.cdc.2019.100285Tauc J (1968) Optical properties and electronic structure of amorphous Ge and Si. Mater Res Bull 3:37–46. https://doi.org/10.1016/0025-5408(68)90023-8Franklin S, Balasubramanian T, Nehru K, Kim Y (2009) Crystal structure, conformation, vibration and optical band gap analysis of bis [rac-propranolol nitrate]. J Mol Struct 927:121–125. https://doi.org/10.1016/j.molstruc.2009.03.003Lagorio MG (2020) Determination of fluorescence quantum yields in scattering media. Methods Appl Fluoresc 8:043001. https://doi.org/10.1088/2050-6120/aba69cWürth C, Grabolle M, Pauli J, Spieles M (2013) Relative and absolute determination of fluorescence quantum yields of transparent samples. U Resch-Genger Nat Protoc 8:1535–1550. https://doi.org/10.1038/nprot.2013.08
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