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  • 1. Andersson, Hanna
    et al.
    Carlsson, anna-Carin
    Nekoueishahraki, Bijan
    Brath, Ulrika
    Erdelyi, Mate
    Solvent effects of nitrogen chemical shifts2015Ingår i: Annual Reports on NMR Spectroscopy, ISSN 0066-4103, E-ISSN 2163-6052, Vol. 86, s. 73-210Artikel, forskningsöversikt (Refereegranskat)
  • 2.
    Baltzer, Lars
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för biokemi och organisk kemi, Organisk kemi II.
    Polypeptide Conjugate Binders for Protein Recognition2007Ingår i: Topics in current chemistry, ISSN 0340-1022, E-ISSN 1436-5049, Vol. 277, s. 89-106Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    A new class of hybrid molecules for protein recognition is presented, where polypeptides are covalently linked to small organic molecules to form polypeptide conjugates that bind proteins with high affinity and selectivity. To illustrate the concept, a binder for human carbonic anhydrase 11 with a dissociation constant of 4 nM is described. The affinity of the polypeptide conjugate arises from cooperativity in binding between a benzenesulfonamide residue, with a dissociation constant of 1.5 mu M, and the polypeptide scaffold with a dissociation constant of < 1 mM. The combination of a ligand with moderate affinity for a target protein with a polypeptide relaxes considerably the need for high affinity on the part of the polypeptide, and thus the need for structural complexity and preorganization. At the same time, the requirement for high affinity on the part of ligand is relaxed. As a consequence, the time for development of robust, high affinity, selective binder is shortened. The chemical approach to protein recognition provides well-defined molecular entities that are conveniently handled, stored and site-specifically functionalized.

  • 3.
    Baltzer, Lars
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Kemiska institutionen. Institutionen för biokemi och organisk kemi, Organisk kemi II.
    DeGrado, W. F.
    Engineering and design: Expanding the protein world2004Ingår i: Editorial overview Current Opinion of Structural Biology, Vol. 14, s. 455-457Artikel, forskningsöversikt (Övrig (populärvetenskap, debatt, mm))
  • 4.
    Bellissent-Funel, Marie-Claire
    et al.
    CEA Saclay, CNRS, Lab Leon Brillouin, F-91191 Gif Sur Yvette, France..
    Hassanali, Ali
    Abdus Salaam Int Ctr Theoret Phys, Condensed Matter & Stat Phys, I-34151 Trieste, Italy..
    Havenith, Martina
    Ruhr Univ Bochum, Fac Chem & Biochem, Univ Str 150 Bldg NC 7-72, D-44780 Bochum, Germany..
    Henchman, Richard
    Univ Manchester, Manchester Inst Biotechnol, 131 Princess St, Manchester M1 7DN, Lancs, England..
    Pohl, Peter
    Johannes Kepler Univ Linz, Gruberstr 40, A-4020 Linz, Austria..
    Sterpone, Fabio
    Inst Biol Physicochim, Lab Biochim Theor, 13 Rue Pierre & Marie Curie, F-75005 Paris, France..
    van der Spoel, David
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Biologiska sektionen, Institutionen för cell- och molekylärbiologi, Beräkningsbiologi och bioinformatik.
    Xu, Yao
    Ruhr Univ Bochum, Fac Chem & Biochem, Univ Str 150 Bldg NC 7-72, D-44780 Bochum, Germany..
    Garcia, Angel E.
    Los Alamos Natl Lab, Ctr Non Linear Studies, Los Alamos, NM 87545 USA..
    Water Determines the Structure and Dynamics of Proteins2016Ingår i: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, nr 13, s. 7673-7697Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Water is an essential participant in the stability, structure, dynamics, and function of proteins and other biomolecules. Thermodynamically, changes in the aqueous environment affect the stability of biomolecules. Structurally, water participates chemically in the catalytic function of proteins and nucleic acids and physically in the collapse of the protein chain during folding through hydrophobic collapse and mediates binding through the hydrogen bond in complex formation. Water is a partner that slaves the dynamics of proteins, and water interaction with proteins affect their dynamics. Here we provide a review of the experimental and computational advances over the past decade in understanding the role of water in the dynamics, structure, and function of proteins. We focus on the combination of X-ray and neutron crystallography, NMR, terahertz spectroscopy, mass spectroscopy, thermodynamics, and computer simulations to reveal how water assist proteins in their function. The recent advances in computer simulations and the enhanced sensitivity of experimental tools promise major advances in the understanding of protein dynamics, and water surely will be a protagonist.

  • 5.
    Cadu, Alban
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - BMC, Syntetisk organisk kemi.
    Andersson, Pher G.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - BMC, Syntetisk organisk kemi.
    Development of iridium-catalyzed asymmetric hydrogenation: New catalysts, new substrate scope2012Ingår i: Journal of Organometallic Chemistry, ISSN 0022-328X, E-ISSN 1872-8561, Vol. 714, s. 3-11Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    A review. The asym. hydrogenation of olefins is a tremendously powerful tool used to synthesize chiral mols. The field was pioneered using rhodium- and ruthenium- based catalysts; however, catalysts based on both of these metals suffer from limitations, such as the need for directing substituents near or even adjacent to the olefin. Iridium-based catalysts do not suffer from this flaw and can thus hydrogenate a wide variety of olefins, including some tetra substituted ones. It is also possible for iridium-based catalysts to hydrogenate hetero-π bonds such as those found in heteroarom. rings. This review summarizes the contributions made to this field by the authors in the past few years. [on SciFinder(R)]

  • 6. Carlsson, Anna-Carin C
    et al.
    Veiga, Alberte X
    Erdelyi, Mate
    Halogen bonding in solution.2015Ingår i: Topics in current chemistry, ISSN 0340-1022, E-ISSN 1436-5049, Vol. 359, s. 49-76Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Because of its expected applicability for modulation of molecular recognition phenomena in chemistry and biology, halogen bonding has lately attracted rapidly increasing interest. As most of these processes proceed in solution, the understanding of the influence of solvents on the interaction is of utmost importance. In addition, solution studies provide fundamental insights into the nature of halogen bonding, including, for example, the relative importance of charge transfer, dispersion, and electrostatics forces. Herein, a selection of halogen bonding literature is reviewed with the discussion focusing on the solvent effect and the electronic characteristics of halogen bonded complexes. Hence, charged and neutral systems together with two- and three-center bonds are presented in separate sub-sections. Solvent polarity is shown to have a slight stabilizing effect on neutral, two-center halogen bonds while strongly destabilizes charged, two-center complexes. It does not greatly influence the geometry of three-center halogen bonds, even though polar solvents facilitate dissociation of the counter-ion of charged three-center bonds. The charged three-center bonds are strengthened by increased environment polarity. Solvents possessing hydrogen bond donor functionalities efficiently destabilize all types of halogen bonds, primarily because of halogen vs hydrogen bond competition. A purely electrostatic model is insufficient for the description of halogen bonds in polar systems whereas it may give reasonable correlation to experimental data obtained in noninteracting, apolar solvents. Whereas dispersion plays a significant role for neutral, two-center halogen bonds, charged halogen bond complexes possess a significant charge transfer characteristic.

  • 7. Erdelyi, Mate
    Application of the Halogen Bond in Protein Systems.2017Ingår i: Biochemistry, ISSN 0006-2960, E-ISSN 1520-4995, Vol. 56, nr 22, s. 2759-2761Artikel, forskningsöversikt (Refereegranskat)
  • 8. Erdelyi, Mate
    et al.
    Metrangolo, Pierangelo
    Introduction to the special issue on halogen bonding.2017Ingår i: Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, ISSN 2052-5192, E-ISSN 2052-5206, Vol. 73, nr Pt 2, artikel-id 135Artikel, forskningsöversikt (Refereegranskat)
  • 9. Hakkert, Sebastiaan
    et al.
    Erdelyi, Mate
    Halogen bond symmetry: the N–X–N bond2015Ingår i: Journal of Physical Organic Chemistry, ISSN 0894-3230, E-ISSN 1099-1395, Vol. 28, s. 226-233Artikel, forskningsöversikt (Refereegranskat)
  • 10. Larhed, M
    et al.
    Hallberg, A
    Microwave-assisted high-speed chemistry: a new technique in drug discovery2001Ingår i: Drug Discovery Today, ISSN 1359-6446, E-ISSN 1878-5832, Vol. 6, nr 8, s. 406-416Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    In both lead identification and lead optimization processes there is an acute need for new organic small molecules. Traditional methods of organic synthesis are orders of magnitude too slow to satisfy the demand for these compounds. The fields of combinatorial and automated medicinal chemistry have been developed to meet the increasing requirement of new compounds for drug discovery; within these fields, speed is of the essence. The efficiency of microwave flash-heating chemistry in dramatically reducing reaction times (reduced from days and hours to minutes and seconds) has recently been proven in several different fields of organic chemistry. We believe that the time saved by using focused microwaves is potentially important in traditional organic synthesis but could be of even greater importance in high-speed combinatorial and medicinal chemistry.

  • 11. Larhed, M
    et al.
    Moberg, C
    Hallberg, A
    Microwave-accelerated homogeneous catalysis in organic chemistry2002Ingår i: Accounts of Chemical Research, ISSN 0001-4842, E-ISSN 1520-4898, Vol. 35, nr 9, s. 717-727Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    The efficiency of microwave flash heating in accelerating organic transformations (reaction times reduced from days and hours to minutes and seconds) has recently-been proven in several different fields of organic chemistry. This specific account mainly summarizes our own experiences in developing rapid, robust, and selective microwave-assisted transition metal-catalyzed homogeneous reactions. Applications include selective Heck couplings, cross-couplings, and asymmetric substitutions. The science of green chemistry was developed to meet the increasing demand for environmentally benign chemical processes. We believe the combination of metal catalysis and microwave heating will be of importance in the search for green laboratory-scale synthesis.

  • 12.
    Larik, Fayaz Ali
    et al.
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Saeed, Aamer
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Muqadar, Urooj
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    El-Seedi, Hesham
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi.
    Faisal, Muhammad
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Channar, Pervaiz Ali
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Mehfooz, Haroon
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    The role of Lawesson's reagent in the total synthesis of macrocyclic natural products2017Ingår i: Phosphorus Sulfur and Silicon and the Related Elements, ISSN 1042-6507, E-ISSN 1563-5325, Vol. 192, nr 5, s. 490-502Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    This review, including 111 references, describes the applications of Lawesson's reagent (LR) [2,4-bis(p-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-dithione] for the total synthesis of macrocyclic natural products. LR is a versatile reagent and shows excellent regioselectivity, chemoselectivity, and offers the products in high yield. The thionation of carbonyl moieties present in macrocyclic natural products, and cyclization to construct key heterocyclic fragments is described. Moreover, this review highlights the medicinal significance of the natural products. [GRAPHICS] .

  • 13.
    Marshall, Garland R
    et al.
    Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, Missouri 63110, United States..
    Ballante, Flavio
    Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, Missouri 63110, United States..
    Limiting Assumptions in the Design of Peptidomimetics2017Ingår i: Drug development research (Print), ISSN 0272-4391, E-ISSN 1098-2299, Vol. 78, nr 6, s. 245-267Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Limiting the flexibility of organic compounds to enhance their affinity and selectivity for targeting a macromolecule involved in molecular recognition has become a well-developed paradigm in medicinal chemistry. While the role of reverse-turn motifs as peptidomimetics has received the most attention, β-sheets and helices are also important motifs for protein/protein interactions. The more complicated problem of mimicking the interacting surface of noncontiguous epitopes will not be considered in this review. This limited overview focuses on efforts to use amino acid synthons as secondary-structure mimetics as well as providing examples of peptidomimetic design focused on nonpeptide synthetic chemistry in contrast. In particular, the rationale of optimal design criteria for mimicry and the many naïve violations of those criteria made in its pursuit are emphasized.

  • 14.
    Moustafa, Moustafa Sherief
    et al.
    Univ Kuwait, Dept Chem, Fac Sci, POB 5969, Safat 13060, Kuwait.
    Al-Mousawi, Saleh Mohammed
    Univ Kuwait, Dept Chem, Fac Sci, POB 5969, Safat 13060, Kuwait.
    El-Seedi, Hesham
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi, Farmakognosi. Univ Karachi, Res Inst Chem, ICCBS, Karachi 75270, Pakistan;Menoufia Univ, Chem Dept, Fac Sci, Menoufia, Egypt.
    Elnagdi, Mohamed Hilmy
    Cairo Univ, Dept Chem, Fac Sci, POB 12613, Giza, Egypt.
    Chemistry of Heterocyclic Five and Six Membered Enamino Nitriles and Enamino Esters2018Ingår i: Mini-Reviews in medical chemistry, ISSN 1389-5575, E-ISSN 1875-5607, Vol. 18, nr 12, s. 992-1007Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Progress in the chemistry of cyclic enamino-nitriles based on the advanced synthetic methodologies is reported. Due to the recent accomplishment, it becomes possible to reactivate these molecules toward electrophiles, nucleophiles and as electron rich dienes in 2+3 dipolar additions and in 4+2 cycloadditions reactions. Synthesizing the poly functionalized 4H-pyrans and their fused derivatives is a fascinating field with a multitude of biological implications such as antitumor, cardiotonic, hepatoprotective, antihypertensive, antibronchitis, as well antifungal activity. This work was conducted with particular emphasis on reviewing the work done on the cyclic enamines since 1990 up till now in order to highlight in more details the synthetic pathways, interactions and the biological activities, Furthermore; we referred to the recent original data of our group contributions within this field.

  • 15.
    Mowbray, Sherry L
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Biologiska sektionen, Institutionen för cell- och molekylärbiologi, Struktur- och molekylärbiologi. Uppsala universitet, Science for Life Laboratory, SciLifeLab.
    Kathiravan, Muthu K
    Pandey, Abhishek A
    Odell, Luke R
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi, Avdelningen för organisk farmaceutisk kemi.
    Inhibition of Glutamine Synthetase: A Potential Drug Target in Mycobacterium tuberculosis2014Ingår i: Molecules, ISSN 1420-3049, E-ISSN 1420-3049, Vol. 19, nr 9, s. 13161-13176Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Tuberculosis is an infectious disease caused by Mycobacterium tuberculosis. Globally, tuberculosis is second only to AIDS in mortality and the disease is responsible for over 1.3 million deaths each year. The impractically long treatment schedules (generally 6-9 months) and unpleasant side effects of the current drugs often lead to poor patient compliance, which in turn has resulted in the emergence of multi-, extensively- and totally-drug resistant strains. The development of new classes of anti-tuberculosis drugs and new drug targets is of global importance, since attacking the bacterium using multiple strategies provides the best means to prevent resistance. This review presents an overview of the various strategies and compounds utilized to inhibit glutamine synthetase, a promising target for the development of drugs for TB therapy.

  • 16.
    Ottosson, Henrik
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för biokemi och organisk kemi.
    Eklöf, Anders
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för biokemi och organisk kemi.
    Silenes: Connectors between classical alkenes and nonclassical heavy alkenes2008Ingår i: Coordination chemistry reviews, ISSN 0010-8545, E-ISSN 1873-3840, Vol. 252, nr 12-14, s. 1287-1314Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Forty years have passed since the first publication of the experimental evidence for formation of a SiC double bonded compound, a silene. Since then, a large number of transient as well as isolable silenes have been studied, both experimentally and theoretically. Herein, we focus on the impact of the substituents on the electronic and geometric structure, reactivity, and other properties of (formally) SiC double bonded compounds. Qualitative quantum chemical models for the bonding are reviewed, and applied to rationalize experimental observations. Silenes can have planar (classical) structures similar to alkenes, or nonplanar (nonclassical) structures similar to the heavier alkene congeners, and their substituents are pivotal in determining which of these structures is adopted. Silene properties, ranging from charge distribution and NMR chemical shifts to reactivities, are strongly connected to the electronic structure of the silene, and thus to its substitution pattern.

  • 17.
    Roslin, Sara
    et al.
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi, Avdelningen för organisk farmaceutisk kemi.
    Odell, Luke R.
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi, Avdelningen för organisk farmaceutisk kemi.
    Visible-Light Photocatalysis as an Enabling Tool for the Functionalization of Unactivated C(sp(3))-Substrates2017Ingår i: European Journal of Organic Chemistry, ISSN 1434-193X, E-ISSN 1099-0690, Vol. 2017, nr 15, s. 1993-2007Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Over the past decade, visible-light photocatalysis has emerged as one of the brightest and most dynamic fields in modern organic chemistry. By employing a transition-metal- or organic-dye-based photocatalyst in conjunction with a low-energy visible-light source, this synthetic manifold allows the facile generation of radical intermediates that can subsequently be directed through a wide range of transformations. Although initial studies focused largely on the functionalization of stabilized radical intermediates, over the past few years significant efforts have been directed towards the functionalization of challenging unactivated radical precursors. In this review we summarize the recent developments in the use of visible-light photocatalysis for the functionalization of unactivated C(sp(3))-substrates.

  • 18.
    Saeed, Aamer
    et al.
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan.
    Faisal, Muhammad
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan.
    Larik, Fayaz Ali
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan.
    El-Seedi, Hesham
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi, Farmakognosi.
    Channar, Pervaiz Ali
    Quaid I Azam Univ, Dept Chem, Islamabad , Pakistan.
    Shahzad, Danish
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan.
    Recent Progress in Pyridine Containing Heterocycles as High Performance Host Materials for Blue PHOLEDs2018Ingår i: Mini-Reviews in Organic Chemistry, ISSN 1570-193X, E-ISSN 1875-6298, Vol. 15, nr 4, s. 261-273Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    Phosphorescent Organic Light-Emitting Diodes (PHOLEDs) have an advantage of stability for a lifetime in comparison with the conventional Organic Light-Emitting Diodes (OLEDs). Green and red OLEDs have already achieved success, but for the last decade, blue OLEDs have observed a surge in the attention towards them from academia as well as the industry. There are incessant efforts devoted towards the improvement of external quantum efficiency from 25-30%. The host materials (or host compounds), hole transporting and electron transporting are the preeminent factors for the enhancement of External Quantum Efficiency (EQE). This review aims at highlighting the role of pyridine as an efficient Electron Transporting Material (ETM) for blue PHOLEDs. Pyridine having electron withdrawing nature can serve as valuable host compounds for electron transport material in PHOLEDs of a blue color. The presence of nitrogen atom in pyridine facilitates in lowering HOMO/LUMO energy levels compared to benzene ring and this assists in adding phenyl rings at the periphery of pyridine ring.

  • 19.
    Saeed, Aamer
    et al.
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Larik, Fayaz Ali
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Lal, Bhajan
    Sukkur Inst Business Adm, Dept Energy Syst Engn, Sukkur, Pakistan..
    Faisal, Muhammad
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    El-Seedi, Hesham
    Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi.
    Channar, Pervaiz Ali
    Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan..
    Recent resurgence toward the oxidation of heteroatoms using dimethyldioxirane as an exquisite oxidant2017Ingår i: Synthetic Communications, ISSN 0039-7911, E-ISSN 1532-2432, Vol. 47, nr 9, s. 835-852Artikel, forskningsöversikt (Refereegranskat)
    Abstract [en]

    This review covers the literature from 2005 to till date. Oxidation chemistry is a dynamic field of organic synthesis as it keeps evolving with the passage of time. There is a recent surge in that area to switch over from inorganic oxidants to organic oxidants. The oxidation of heteroatom is an intriguing task for the synthetic chemists, as it requires mild oxidant with no harmful side products. Dimethyldioxirane serves as a super-effective oxidant as it shows high functional group tolerance and possess acetone as byproducts which is also eco-friendly. This review summarizes the heteroatom oxidation of sulfur, nitrogen, iodine, selenium, phosphorous, and platinum atoms using DMDO as an oxidant.

  • 20. Scrimin, P.
    et al.
    Baltzer, Lars
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Kemiska institutionen. Institutionen för biokemi och organisk kemi, Organisk kemi II.
    Model Systems2005Ingår i: Editorial Overwiev, Current Opinion of Chemical Biology, nr 9, s. 620-621Artikel, forskningsöversikt (Övrig (populärvetenskap, debatt, mm))
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