XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
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Session Overview |
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Poster - 19 Pharmaceutical: Pharmaceutical materials
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ID: 1946
/ Poster - 19 Pharmaceutical: 1
Poster session abstracts Poster Poster session abstracts ID: 142
/ Poster - 19 Pharmaceutical: 2
Bursary application Poster MS: New trends in pharmaceutical materials Posters only: Bio-inspired & bio-compatible materials, Crystallography in industry and applied sciences, General (if it does not fit to any specific topics nor areas) Keywords: Cocrystallization; Solubility; Cell-line Assay; Pharmacokinetics; Biodistribution New salts of levofloxacin with physiochemical, structural and biological Insights 1Department of Chemical Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Knowledge City, Manauli P. O. Mohali, Punjab, India-140306; 2Department of Biological Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Knowledge City, Manauli P. O. Mohali, Punjab, India-140306; 3MCM DAV College for Women, Sector 36, Chandigarh, U. T., India-160036; 4Department of Chemistry, Indian Institute of Technology, Jodhpur, N.H. 65, Karwar, Rajasthan, India-342037; 5Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Dist. Ajmer, Rajasthan, India-305817 Bibliography
Publication from Ph. D. Project oJoshi, M., Choudhury, A. R. Salts of Amoxapine with Improved Solubility for Enhanced Pharmaceutical Applicability. ACS omega. 2018, 3 (2), 2406-2416. oJoshi, M., Choudhury, A. R. Salts of amoxapine with improved solubility for enhanced pharmaceutical applicability. Acta Crystallographica Section A: Foundations and Advances. 2017, 70, C208. Publication from Masters program oJoshi, M., Kumar, P., Kumar, R., Sharma, G., Singh, B., Katare, O. P., Raza, K. Aminated carbon-based “cargo vehicles” for improved delivery of methotrexate to breast cancer cells. Materials Science and Engineering: C. 2017, 75, 1376-1388. oRaza, K., Thotakura, N., Kumar, P., Joshi, M., Bhushan, S., Bhatia, A., Kumar, V., Malik, R., Sharma, G., Guru, S. K., Katare, O. P. C60-fullerenes for delivery of docetaxel to breast cancer cells: a promising approach for enhanced efficacy and better pharmacokinetic profile. International journal of pharmaceutics. 2015, 495 (1), 551-559. Publication through Collaboration during Ph. D. oMudi, P. K., Mahato, R. K., Joshi, M., Paul, S., Choudhury, A. R., Biswas, B. Synthesis and structural characterization of a linkage isomer to a mononuclear Nickel (II) complex: Experimental and computational depiction of phosphoesterase efficiency. Journal of Molecular Structure. 2020, 1200, 127083. oSantra, B., Kumar, V., Kalita, P., Gupta, V., Mandal, D., Chandra, A., Joshi, M., Choudury, A. R., Jana, A., Chandrasekhar, V. Molecular Di-and Tetra-nuclear Zinc (II) Phosphates with Sterically Hindered Aryl Phosphate Mono Esters Ligands. Polyhedron. 2019, 172, 216-225. oKachwal, V., Joshi, M., Mittal, V., Choudhury, A. R., Laskar, I. R. Strategic design and synthesis of AIEE (Aggregation Induced Enhanced Emission) active push-pull type pyrene derivatives for the ultrasensitive detection of explosives. Sensing and Bio-Sensing Research. 2019, 23, 100267. oChowdhury, B., Karar, M., Paul, S., Joshi, M., Choudhury, A. R., Biswas, B. Salen Type Ligand as a Selective and Sensitive Nickel (II) ion Chemosensor: A Combined Investigation with Experimental and Theoretical Modelling. Sensors and Actuators B: Chemical. 2018, 276, 560-566. oChowdhury, B., Bhowmik, B., Sahu, A., Joshi, M., Paul, S., Choudhury, A. R., Biswas, B. Phenoxazinone synthase and antimicrobial activity by a bis (1, 3-diamino-2-propanolate) cobalt (III) complex. Journal of Chemical Sciences. 2018, 130 (12), 161. oGarai, M., Das, A., Joshi, M., Paul, S., Shit, M., Choudhury, A. R., Biswas, B. Synthesis and spectroscopic characterization of a photo-stable tetrazinc (II)–Schiff base cluster: A rare case of ligand centric phenoxazinone synthase activity. Polyhedron. 2018, 156, 223-230. oDas, S., Sahu, A., Joshi, M., Paul, S., Shit, M., Choudhury, A. R., Biswas, B. Ligand‐Centered Radical Activity by a Zinc‐Schiff‐Base Complex towards Catechol Oxidation. ChemistrySelect. 2018, 3 (38), 10774-10781. oDe, A., Sahu, A., Paul, S., Joshi, M., Choudhury, A. R., Biswas, B. Structural and luminescent properties of a new 1D Cadmium (II) coordination polymer: A combined effort with experiment & theory. Journal of Molecular Structure. 2018, 1167, 187-193. oSahoo, S. C., Joshi, M., Pan, S. C. Diastereoselective Desymmetrization of Prochiral Cyclopentenediones via Cycloaddition Reaction with N-Phenacylbenzothiazolium Bromides. Journal of organic chemistry. 2017, 82 (23), 12763-12770. External Resource:
 ID: 164
/ Poster - 19 Pharmaceutical: 3
Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials Keywords: pharmaceutical cocrystal; biological activity; pharmacokinetics Pharmaceutical cocrystallization: polymorphs, salts and cocrystals 1Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Mohali, India; 2Department of Biological Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Manauli PO, Mohali. Punjab, India. 140306; 3Department of Chemistry, Indian Institute of Technology, Jodhpur, N.H. 65, Karwar, Rajasthan; 4MCM DAV College for Women, Sector 36, Chandigarh, Union Territory, India. 160036; 5Post Graduate Government College, Chandigarh, Union Territory, India. 160011; 6Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Dist. Ajmer, Rajasthan, India. 305817 External Resource:
ID: 829
/ Poster - 19 Pharmaceutical: 4
Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials Keywords: electron diffraction, pharmaceuticals, nanocrystals, co-crystals, solvates 3D Electron diffraction for the discovery of new crystal forms of APIs 1ELDICO Scientific AG, 5234 Villigen, Switzerland; 2School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom External Resource:
ID: 1316
/ Poster - 19 Pharmaceutical: 5
Chemical crystallography, crystal structures Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Thalidomide; Crystal growth; Generalized High Accuracy Universal Polarimeter; Optical properties Crystal growth and optical study of thalidomide 1Waseda University, Shinjuku-ku, Japan; 2Graduate School of Engineering, Nagoya Institute of Technology, Nagoya, Japan.; 3Research Organization for Nano and Life Innovation, Waseda University, Shinjuku-ku, Japan External Resource:
ID: 624
/ Poster - 19 Pharmaceutical: 6
Bursary application Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Metallo-Drug, cytotoxicity, biguanide Syntesis and charachterization of metallo-drugs with potential use for overweight treatment Universidad Santiago de Cali, Cali, Colombia Bibliography
1. A. Sigel, H. Sigel, E. Freisinger and R. K. O. Sigel, Metallo- Drugs: Development and Action of Anticancer Agents, De Gruyter, Z¨urich, 2018. 2. S. A. Fine and K. J. Kinsella, US Pat., US20070196512A1, 1998. 3. Stephanny Villamizar-Delgado, Laura M Porras-Osorio, Octavio Piñeros, Javier Ellena, Norman Balcazar, Ruben E Varela-Miranda, Richard F D'Vries. Biguanide–transition metals complexes as potential drug for hyperglycemia treatment. RSC Adv. 2020, 10 (38), 22856-22863. External Resource:
ID: 944
/ Poster - 19 Pharmaceutical: 7
Materials and minerals Oral/poster MS: New trends in pharmaceutical materials, Disordered materials: spectroscopic and scattering techniques Keywords: Ritonavir, lopinavir, ball milling, pair distribution function, amorphous Effect of grinding procedures on the ritonavir-lopinavir system 1Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Santo André, Brazil; 2Columbia University, New York, USA; 3University of São Paulo, São Paulo, SP, Brazil; 4Nanomedicine Research Unit (NANOMED), Federal University of ABC (UFABC), Santo André, SP, Brazil External Resource:
ID: 943
/ Poster - 19 Pharmaceutical: 8
Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), New trends in pharmaceutical materials Keywords: chaperone, organic molecule, co-crystal, high-quality structure, crystal sponge Chaperone Compounds for Co-crystallization of Organics 1Universität Stuttgart, Institut für Organische Chemie, Stuttgart, Germany; 2Bruker AXS GmbH, Karlsruhe, Germany External Resource:
ID: 1439
/ Poster - 19 Pharmaceutical: 9
Chemical crystallography, crystal structures Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Molecular Grabber, crystalline sponge method, multisite binding pocket The "Molecular Grabber" method: Development of another crystalline sponge New idea for structure analysis of compounds using protein 1Rigaku Corporation; 2Institute of Scientific and Industrial Research, Osaka University External Resource:
ID: 1671
/ Poster - 19 Pharmaceutical: 10
All topics Oral/poster MS: New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: mefenamic acid, cobalt cluster, polynuclear complex, NSAIDs An unexpected and unusually complex Co-Mefenamate with nine octahedrally coordinated crystallographically independent cobalt atoms obtained at room temperature 1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia External Resource:
ID: 1722
/ Poster - 19 Pharmaceutical: 11
Chemical crystallography, crystal structures Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: supramolecular structure; nitroxide; tertiary phosphane; biological effect Nitroxide with diphenylphosphino moiety: synthesis, supramolecular structure, biology and catalysis 1University of Debrecen Department of Pharmaceutical Chemistry; 2University of Pécs Institute of Organic and Medicinal Chemistry; 3University of Pécs Department of Biochemistry and Medical Chemistry; 4HAS-UP Nuclear-Mitochondrial Interactions Research Group Budapest; 5University of Nyíregyháza Department of Chemistry; 6University of Pécs János Szentágothai Research Center External Resource:
ID: 1699
/ Poster - 19 Pharmaceutical: 12
Chemical crystallography, crystal structures Oral/poster MS: Graphs, tilings and crystal structures, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems, Crystal structures of pharmaceutical and organic compounds from electron diffraction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Co-crystals, gefitinib, resorcinol New forms of pharmaceutical co-crystals of gefitinib with resorcinol University of Limerick, Castletroy, Ireland External Resource:
ID: 331
/ Poster - 19 Pharmaceutical: 13
Bursary application Poster MS: Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications, Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: X ray diffraction, Rietveld refinement, simulated annealing, DFT Study in the Solid State, Framework Energy and Crystal Structure by X-Ray Diffraction Techniques of Cetirizine and Levocetirizine Dihydrochloride Used as an Antihistamines Grupo de Investigación en Química Estructural, Universidad Industrial de Santander, Bucaramanga, Colombia Bibliography
[1] Pflum, D. A., Krishnamurthy, D., Han, Z., Wald, S. A. & Senanayake, C. H. (2002). Tetrahedron Lett. 43, 923. [2] Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S.C. (2016) The Cambridge structural database, Acta Crystallogr. B72, 171-179. [3] ICDD, PDF-4/Organics 2020 (database), edited by S. Kabekkodu, International Centre for Diffraction Data, Newtown Square, PA, USA. External Resource:
ID: 277
/ Poster - 19 Pharmaceutical: 14
Bursary application Poster MS: Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Posters only: Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: pharmaceutical solvates, nanoindentation, mechanical properties, and interaction topology Influence of guest lattice solvents on nanomechanical properties of pharmaceutical crystalline solids 1Department Of Chemistry, Ghent University, Belgium; 2Department Of Chemistry, INDIAN INSTITUTE OF SCIENCE EDUCATION BHOPAL, India; 3Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, India; 4School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore Bibliography
1. Silicone Oil Induced Spontaneous Single-Crystal-to-Single-Crystal Phase Transitions in Ethynyl Substituted ortho- and meta-Fluorinated Benzamides: Subhrajyoti Bhandary and Deepak Chopra, Cryst. Growth Des. 2017, 17, 4533–4540. 2. Crystal Structure-Mechanical Property Correlations in N-(3-Ethynylphenyl)-3-fluorobenzamide Polymorphs: Subhrajyoti Bhandary, Kiran. S. R. N. Mangalampalli, Updrasta Ramamurty and Deepak Chopra, Cryst. Growth Des. 2018, 18, 47–51. 3. Observation of Rapid Desolvation of Hexafluorobenzene Involving Single-Crystal-to-Single-Crystal Phase Transition in a Nonporous Organic Host: Subhrajyoti Bhandary, and Deepak Chopra, Cryst. Growth Des. 2018, 18, 27–31. 4. Assessing the Significance of Hexafluorobenzene as a Unique Guest Agent through Stacking Interactions in Substituted Ethynylphenyl Benzamides: Subhrajyoti Bhandary, and Deepak Chopra, Cryst. Growth Des. 2018, 18, 3027–3036. 5. Dissecting the Conformational and Interaction Topological Landscape of N-ethynylphenylbenzamide by the Device of Polymorphic Diversity: Subhrajyoti Bhandary, Shivani Gonde and Deepak Chopra, Cryst. Growth Des. 2019, 2, 1072-1085. 6. Guest solvent‐dependence of the nanomechanical response in substituted dihydropyrimindinone crystals: Subhrajyoti Bhandary, Gulshan Rani, Kiran. S. R. N. Mangalampalli, G B Dharma Rao, Updrasta Ramamurty and Deepak Chopra, Chem. Asian J. 2019, 14, 607-611. 7. Dispersion Stabilized Se/Te•••π Double Chalcogen Bonding Synthons in in Situ Cryocrystallized Divalent Organochalcogen Liquids: Subhrajyoti Bhandary, Abhishek Sirohiwal, Rahul Kadu, Sangit Kumar and Deepak Chopra, Cryst. Growth Des. 2018, 18, 3734–3739. 8. Evaluating the importance of fractional Z’ polymorphs in a trifluoromethylated N,N’-diphenyloxalamide derivative: Subhrajyoti Bhandary, Piyush Panini and Deepak Chopra, CrystEngComm. 2019, 21, 1543-1547. 9. Observation of bending, cracking and jumping phenomena on cooling and heating of tetrahydrate berberine chloride crystals: M. Singh, Subhrajyoti Bhandary, R. Bhowal and Deepak Chopra, CrystEngComm. 2018, 20, 2253–2257. 10. Quantitative Investigation of Polymorphism in 3-(Trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzamide: P. Panini,# Subhrajyoti Bhandary,# and Deepak Chopra, Cryst. Growth Des. 2016, 16, 2561–2572. [# contributed equally] 11. ‘‘Conformational lock’’ via unusual intramolecular C–F···O=C and C–H···Cl–C parallel dipoles observed in in situ cryocrystallized liquids: D. Dey, Subhrajyoti Bhandary, A. Sirohiwal, V. R. Hathwar and Deepak Chopra, Chem. Commun. 2016, 52, 7225–7228. 12. Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination: D. Dey, Subhrajyoti Bhandary, S. P. Thomas, M. A. Spackman and Deepak Chopra, Phys. Chem. Chem. Phys. 2016, 18, 31811–31820. 13. An elusive vinyl radical isolated as an appended unit in a five-coordinate Co(III)–bis(iminobenzosemiquinone) complex formed via ligand-centered C–S bond cleavage: P. Sarkar, A. Tiwari, A. Sarmah, Subhrajyoti Bhandary, R. K. Roy and Chandan Mukherjee, Chem. Commun. 2016, 52, 10613–10616. 14. Gallium(III)corrole-BODIPY hybrid: Novel photophysical properties and first observation of B-F⋯F interactions: B. Basumatary, R. V. R. Reddy, Subhrajyoti Bhandary and Jeyaraman Sankar, Dalton Trans. 2015, 44, 20817-20821. 15. Chiral phosphoric acid catalyzed enantioselective addition of thiols to in situ generated ketimines: Synthesis of N,S-ketals: R. A. Unhale, N. Molleti, N. K. Rana, S. Dhanasekaranb, Subhrajyoti Bhandary, and V. K. Singh, Tetrahedron Letters 2017, 58, 145–151. 16. Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2H-1,2,3- triazol-4-yl](thiophen-2-yl)-methanone: Subhrajyoti Bhandary, Y. R. Girish, K. N. Venugopala and Deepak Chopra, Acta Cryst. 2018, E74, 1178–1181. 17. Structural analysis of 2-iodobenzamide and 2-iodo-N–phenylbenzamide: K. M. Bairagi, V. B. S. Kumar, Subhrajyoti Bhandary, K. N. Venugopala and S. K. Nayak, Acta Cryst. 2018, E74, 1130–1133. 18. Polymorphism involving multiple molecules in asymmetric unit of trifluoromethylated phenylbenzamide: Subhrajyoti Bhandary, Acta Cryst. 2017, A70, C748. 19. Synthesis and characterization of a novel series of 1,4-dihydropyridine analogues for larvicidal activity against Anopheles arabiensis: B. D. D. Rao, Subhrajyoti Bhandary, D. Chopra, K. N. Venugopala, R. M. Gleiser, K. Kasumbwe and B. Odhav, Chem. Biol. Drug Des. 2017, 90, 397–405. 20. Design, synthesis, and characterization of (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis: K. N. Venugopala, G. B. D. Rao, Subhrajyoti Bhandary, et al. Drug Des. Devel. Ther., 2016, 10, 2681–2690. 21. Efficient Synthesis and Characterization of Novel Substituted 3-Benzoylindolizine Analogues via the Cyclization of Aromatic Cycloimmoniumylides with Electron-Deficient Alkenes: K. N. Venugopala, S. Chandrashekharappa, Subhrajyoti Bhandary, et al. Current Organic Synthesis, 2018, 15, 400-407. 22. Synthesis and structural elucidation of novel benzothiazole derivatives as anti-tubercular agents: In-silico screening for possible target identification: K. N. Venugopala, S. Chandrashekharappa, M. Pillay, Subhrajyoti Bhandary, et al. Med. Chem., 2018, 15, 311. 23. Computational, crystallographic studies, cytotoxicity and anti-tubercular activity of substituted 7-methoxy-indolizine analogues: K. N. Venugopala, S. Chandrashekharappa, M. Pillay, H. H. Abdallah, F. M. Mahomoodally, Subhrajyoti Bhandary, et al. PLoS ONE, 2019, 14, https://doi.org/10.1371/journal.pone.0217270. 24. Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitrobenzoic: K. M. Bairagi, P. Pal, Subhrajyoti Bhandary, K. N. Venugopala, D. Chopra and S. K. Nayak, Acta Cryst. 2019, E75, 1712–1718. 25. Anti-Tubercular Activity of Substituted 7-Methyl and 7-Formylindolizines and In Silico Study for Prospective Molecular Target Identification: K. N. Venugopala, C. Tratrat, M. Pillay,F. M. Mahomoodally, Subhrajyoti Bhandary, et al. Antibiotics, 2019, 8, 247. External Resource:
ID: 1686
/ Poster - 19 Pharmaceutical: 15
Poster sessions Poster Posters only: Bio-inspired & bio-compatible materials, Structure and phase transitions in advanced materials, Nanomaterials, Structural bioinformatics Keywords: stimuli responsive materials, photoswitches, controlled degradation of biomaterials Photoswitchable dismantlers of biomaterials made of amyloid fibrils. 1Institute of Nuclear Chemistry and Technology, Warsaw, Poland; 2Institute of Experimental Physics, Slovak Academy of Sciences, Kosice, Slovakia; 3nstitute of Biophysics, Biological Research Center, Hungarian Academy of Sciences, Szeged, Hungary; 4Institute of Biochemistry and Biophysics Polish Academy of Sciences, Warsaw, Poland External Resource:
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