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Journal articles on the topic 'Covalent compounds'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Wasem Klein, Felipe, Jean-Philippe Lamps, Matthieu Paillet, Pierre Petit, and Philippe J. Mésini. "Synthesis of a Poly(3-dodecylthiophene) Bearing Aniline Groups for the Covalent Functionalization of Carbon Nanotubes." Reactions 2, no. 4 (2021): 473–85. http://dx.doi.org/10.3390/reactions2040030.

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The functionalization of carbon nanotubes by polymers necessitates two steps, first their modification by oxidizing them or by covalently attaching small compounds to them, then the growth of the polymer chains from these anchors or their grafting onto them. In order to better control the process and the rate of functionalization, we develop polymers able to covalently react with the carbon nanotubes by their side chains in one step. We describe the synthesis of a copolymer of dodecylthiophene and its analogue bearing an aniline group at the end of the dodecyl side chain. This copolymer can fu

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2

Bjij, Imane, Pritika Ramharack, Shama Khan, Driss Cherqaoui, and Mahmoud Soliman. "Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase Through Target-Focused Modelling." Proceedings 22, no. 1 (2019): 103. http://dx.doi.org/10.3390/proceedings2019022103.

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The Nedd4-1 E3 Ubiquitin ligase has been implicated in multiple disease conditions due its overexpression. Although the Nedd4-1 E3 Ubiquitin ligase is an enzyme that may be targeted either covalently, or non-covalently, there are few studies that demonstrate effective inhibitors of the enzyme. In this work, we aimed to identify covalent inhibitors of Nedd4-1. This task however, proved to be challenging due to the limited available electrophilic moieties in virtual libraries. We therefore opted to divide an existing covalent Nedd4-1 inhibitor in two parts: A non-covalent binding part and a pre-

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Bjij, Imane, Pritika Ramharack, Shama Khan, Driss Cherqaoui, and Mahmoud E. S. Soliman. "Tracing Potential Covalent Inhibitors of an E3 Ubiquitin Ligase through Target-Focused Modelling." Molecules 24, no. 17 (2019): 3125. http://dx.doi.org/10.3390/molecules24173125.

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The Nedd4-1 E3 Ubiquitin ligase has been implicated in multiple disease conditions due its overexpression. Although the enzyme may be targeted both covalently and non-covalently, minimal studies provide effective inhibitors against it. Recently, research has focused on covalent inhibitors based on their characteristic, highly-selective warheads and ability to prevent drug resistance. This prompted us to screen for new covalent inhibitors of Nedd4-1 using a combination of computational approaches. However, this task proved challenging due to the limited number of electrophilic moieties availabl

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4

Genady, Afaf R., and Detlef Gabel. "Synthesis and optical properties of novel covalent and non-covalent porphyrin dimers." Journal of Porphyrins and Phthalocyanines 06, no. 06 (2002): 382–88. http://dx.doi.org/10.1142/s1088424602000476.

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A new series of porphyrin dimers in different geometry have been synthesized. The reductive amination of dicarbonyl compounds, especially 2,5-hexadione and isophthaldhyde, with porphyrin monomers, α,α,α,α-5-(p-aminophenyl)-10,15,20-tris-(4-tolyl)porphyrin, α,α,α,α- and α,α,β,β-5,10,15,20-tetrakis-(o-aminophenyl)porphyrin in the presence of excess of NaBH 3 CN , afforded novel dimeric single and double bridged dimers of free base porphyrins, covalently linked through aliphatic or aromatic spacers. All the synthesized compounds were characterized by NMR, IR, UV-vis, and MS spectroscopy. Signific

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5

Kizior, Beata, Mariusz Michalczyk, Jarosław J. Panek, Wiktor Zierkiewicz, and Aneta Jezierska. "Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches." International Journal of Molecular Sciences 24, no. 2 (2023): 1542. http://dx.doi.org/10.3390/ijms24021542.

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The nature of intra- and intermolecular non-covalent interactions was studied in four naphthalene derivatives commonly referred to as “proton sponges”. Special attention was paid to an intramolecular hydrogen bond present in the protonated form of the compounds. The unsubstituted “proton sponge” served as a reference structure to study the substituent influence on the hydrogen bond (HB) properties. We selected three compounds substituted by methoxy, amino, and nitro groups. The presence of the substituents either retained the parent symmetry or rendered the compounds asymmetric. In order to re

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Kollár, Levente, Martina Gobec, Matic Proj, et al. "Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads." Cells 10, no. 12 (2021): 3431. http://dx.doi.org/10.3390/cells10123431.

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Constitutive- and immunoproteasomes are part of the ubiquitin–proteasome system (UPS), which is responsible for the protein homeostasis. Selective inhibition of the immunoproteasome offers opportunities for the treatment of numerous diseases, including inflammation, autoimmune diseases, and hematologic malignancies. Although several inhibitors have been reported, selective nonpeptidic inhibitors are sparse. Here, we describe two series of compounds that target both proteasomes. First, benzoxazole-2-carbonitriles as fragment-sized covalent immunoproteasome inhibitors are reported. Systematic su

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7

Song, Haixin, Yujing Guo, Guorui Zhang, and Linlin Shi. "Tailored Water-Soluble Covalent Organic Cages for Encapsulation of Pyrene and Information Encryption." International Journal of Molecular Sciences 24, no. 24 (2023): 17541. http://dx.doi.org/10.3390/ijms242417541.

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Forming pyridine salts to construct covalent organic cages is an effective strategy for constructing covalent cage compounds. Covalent organic cages based on pyridine salt structures are prone to form water-soluble supramolecular compounds. Herein, we designed and synthesized a triangular prism-shaped hexagonal cage with a larger cavity and relatively flexible conformation. The supramolecular cage structure was also applied to the encapsulation of pyrene and information encryption.

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8

Hagenmuller, Paul. "Intercalation compounds: covalent and ionic approach." Materials Science and Engineering: B 3, no. 3 (1989): 253–55. http://dx.doi.org/10.1016/0921-5107(89)90018-4.

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9

Hagenmuller, Paul. "Intercalation Compounds: Covalent and Ionic Approach." Zeitschrift für Chemie 29, no. 9 (2010): 327–28. http://dx.doi.org/10.1002/zfch.19890290906.

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10

Novikov, Alexander S. "Non-Covalent Interactions in Coordination and Organometallic Chemistry." Crystals 10, no. 6 (2020): 537. http://dx.doi.org/10.3390/cryst10060537.

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The problem of non-covalent interactions in coordination and organometallic compounds is a hot topic in modern chemistry, material science, crystal engineering and related fields of knowledge. Researchers in various fields of chemistry and other disciplines (physics, crystallography, computer science, etc.) are welcome to submit their works on this topic for our Special Issue “Non-Covalent Interactions in Coordination and Organometallic Chemistry”. The aim of this Special Issue is to highlight and overview modern trends and draw the attention of the scientific community to various types of non

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11

Utsugi, Yuki, Hirona Kobuchi, Yukio Kawamura та ін. "Importance of the Proximity and Orientation of Ligand-Linkage to the Design of Cinnamate-GW9662 Hybrid Compounds as Covalent PPARγ Agonists". Molecules 24, № 10 (2019): 2019. http://dx.doi.org/10.3390/molecules24102019.

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Covalent agonists of PPARγ cause unique receptor conformational changes and behave as selective PPARγ modulators, whereas there are few covalent agonists other than endogenous unsaturated fatty acids metabolites. Previously, we established a cell-based strategy to identify new PPARγ ligands and synthesized a new-type of covalent agonist that possesses the hybrid structure of a plant-derived cinnamic acid derivative and GW9662, a covalent antagonist. Herein, we report six analogues that differ in how the two fragments are linked together. Compounds with a simplified linker showed potent agonist

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12

van Maarseveen, Jan H., Milo D. Cornelissen, and Simone Pilon. "Covalently Templated Syntheses of Mechanically Interlocked Molecules." Synthesis 53, no. 24 (2021): 4527–48. http://dx.doi.org/10.1055/a-1665-4650.

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AbstractMechanically interlocked molecules (MiMs), such as catenanes and rotaxanes, exhibit unique properties due to the mechanical bond which unites their components. The translational and rotational freedom present in these compounds may be harnessed to create stimuli-responsive MiMs, which find potential application as artificial molecular machines. Mechanically interlocked structures such as lasso peptides have also been found in nature, making MiMs promising albeit elusive targets for drug discovery. Although the first syntheses of MiMs were based on covalent strategies, approaches based

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13

Edmonds, S., A. Gibb, and E. Sim. "Effect of thiol compounds on human complement component C4." Biochemical Journal 289, no. 3 (1993): 801–5. http://dx.doi.org/10.1042/bj2890801.

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Thiol compounds have been investigated as inhibitors of the covalent binding reaction of human complement protein C4 using Sepharose-C1s as a combined activating and binding surface. o- and p-substituted aminothiophenols are equally effective inhibitors, whereas the m-substituted compound is a less potent inhibitor. The anti-hypertensive drug captopril is also shown to inhibit the covalent binding reaction. A comparison of the effects of these compounds on the covalent binding reaction of isolated C4A and C4B has been made. Results suggest that a Pro-to-Leu substitution in C4B is likely to acc

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14

Streltsov, Sergey V., and Daniel I. Khomskii. "Covalent bonds against magnetism in transition metal compounds." Proceedings of the National Academy of Sciences 113, no. 38 (2016): 10491–96. http://dx.doi.org/10.1073/pnas.1606367113.

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Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down in many cases, especially in 4d and 5d compounds. We argue that there is an important intersite effect—an orbital-selective formation of covalent metal–metal bonds that leads to an “exclusion” of corresponding electrons from the magnetic subsystem, and thus strongly affects magnetic properties of the system. This effect is especially prominent for nonintege

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15

Yannacone, Seth, Vytor Oliveira, Niraj Verma та Elfi Kraka. "A Continuum from Halogen Bonds to Covalent Bonds: Where Do λ3 Iodanes Fit?" Inorganics 7, № 4 (2019): 47. http://dx.doi.org/10.3390/inorganics7040047.

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The intrinsic bonding nature of λ 3 -iodanes was investigated to determine where its hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding. Density functional theory with an augmented Dunning valence triple zeta basis set ( ω B97X-D/aug-cc-pVTZ) coupled with vibrational spectroscopy was utilized to study a diverse set of 34 hypervalent iodine compounds. This level of theory was rationalized by comparing computational and experimental data for a small set of closely-related and well-studied iodine molecules and by a comparison with CCSD(T)/aug-cc-pVTZ results for

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16

Reed, R. G., L. K. Davidson, C. M. Burrington, and T. Peters. "Non-resolving jaundice: bilirubin covalently attached to serum albumin circulates with the same metabolic half-life as albumin." Clinical Chemistry 34, no. 10 (1988): 1992–94. http://dx.doi.org/10.1093/clinchem/34.10.1992.

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Abstract In hepatobiliary disease and biliary obstruction, bilirubin often becomes covalently bound to albumin circulating in serum, producing a nondissociable complex. To determine how long this complexed bilirubin remains in the circulation, we compared the metabolic clearance of bilirubin-albumin complexes with the clearances of free bilirubin and unmodified albumin. Radiolabeled bilirubin, albumin, and covalent bilirubin-albumin were injected into the circulation of Sprague-Dawley rats and serial samples of plasma were analyzed for the injected compounds. The half-life of bilirubin was 6.2

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17

Carlos, L. D., O. L. Malta, and R. Q. Albuquerque. "A covalent fraction model for lanthanide compounds." Chemical Physics Letters 415, no. 4-6 (2005): 238–42. http://dx.doi.org/10.1016/j.cplett.2005.09.001.

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18

Saquib, Quaiser, Ahmed H. Bakheit, Sarfaraz Ahmed, Sabiha M. Ansari, Abdullah M. Al-Salem, and Abdulaziz A. Al-Khedhairy. "Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLPro and PLPro) by Molecular Docking and Dynamic Simulation Studies." Molecules 29, no. 5 (2024): 998. http://dx.doi.org/10.3390/molecules29050998.

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We provide promising computational (in silico) data on phytochemicals (compounds 1–10) from Arabian Peninsula medicinal plants as strong binders, targeting 3-chymotrypsin-like protease (3CLPro) and papain-like proteases (PLPro) of SARS-CoV-2. Compounds 1–10 followed the Lipinski rules of five (RO5) and ADMET analysis, exhibiting drug-like characters. Non-covalent (reversible) docking of compounds 1–10 demonstrated their binding with the catalytic dyad (CYS145 and HIS41) of 3CLPro and catalytic triad (CYS111, HIS272, and ASP286) of PLPro. Moreover, the implementation of the covalent (irreversib

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19

Shaikhqasem, Alaa, Kerstin Schmitt, Oliver Valerius, and Ralf Ficner. "Crystal structure of human CRM1, covalently modified by 2-mercaptoethanol on Cys528, in complex with RanGTP." Acta Crystallographica Section F Structural Biology Communications 77, no. 3 (2021): 70–78. http://dx.doi.org/10.1107/s2053230x2100203x.

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CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal-binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2-mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components

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20

Scarpino, Bajusz, Proj, et al. "Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening." Molecules 24, no. 14 (2019): 2590. http://dx.doi.org/10.3390/molecules24142590.

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Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome. A hierarchical virtual screening cascade including noncovalent and covalent docking steps was applied to a virtual library of over 104,000 compounds. Then, 32 virtual hits were selected, out of which five were experimentally confirmed. Biophysical and biochemical tests showed micromolar binding affinity and time-dependent inhibitory potency for two compounds. These results validate the computational protocol that allows the screening of

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21

Khramova, Alina D., Oleg I. Silyukov, Sergei A. Kurnosenko, Ekaterina N. Malygina, and Irina A. Zvereva. "Synthesis and Characterization of Inorganic-Organic Derivatives of Layered Perovskite-like Niobate HSr2Nb3O10 with n-Amines and n-Alcohols." Molecules 28, no. 12 (2023): 4807. http://dx.doi.org/10.3390/molecules28124807.

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A protonated and hydrated Dion-Jacobson-phase HSr2Nb3O10∙yH2O was used to prepare two series of inorganic–organic derivatives containing non-covalently intercalated n-alkylamines and covalently grafted n-alkoxy groups of different lengths, as they are promising hybrid materials for photocatalytic applications. Preparation of the derivatives was carried out both under the conditions of standard laboratory synthesis and by solvothermal methods. For all the hybrid compounds synthesized structure, quantitative composition, a type of bonding between inorganic and organic parts as well as light abso

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22

Johnson, RM, CJ Feo, M. Nossal, and I. Dobo. "Evaluation of covalent antisickling compounds by PO2 scan ektacytometry." Blood 66, no. 2 (1985): 432–38. http://dx.doi.org/10.1182/blood.v66.2.432.432.

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Abstract The ektacytometer, a device to measure erythrocyte flexibility, has been used to evaluate antisickling agents that covalently modify hemoglobin S (HbS). The instrument has been adapted to produce a continuous gradient of oxygen pressure in the measuring cuvette, which permitted the rapid determination of sickle cell rigidity over the complete oxygenation range. Inspection of curves allows classification of the compounds according to their mode of action: altering oxygen affinity or increasing deoxy-HbS solubility. Reagents that modify amino groups, thiols, and histidine, as well as a

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Johnson, RM, CJ Feo, M. Nossal, and I. Dobo. "Evaluation of covalent antisickling compounds by PO2 scan ektacytometry." Blood 66, no. 2 (1985): 432–38. http://dx.doi.org/10.1182/blood.v66.2.432.bloodjournal662432.

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The ektacytometer, a device to measure erythrocyte flexibility, has been used to evaluate antisickling agents that covalently modify hemoglobin S (HbS). The instrument has been adapted to produce a continuous gradient of oxygen pressure in the measuring cuvette, which permitted the rapid determination of sickle cell rigidity over the complete oxygenation range. Inspection of curves allows classification of the compounds according to their mode of action: altering oxygen affinity or increasing deoxy-HbS solubility. Reagents that modify amino groups, thiols, and histidine, as well as a crosslink

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Rodríguez-Salazar, Carlos A., Sarah van Tol, Olivier Mailhot, et al. "Ebola virus VP35 interacts non-covalently with ubiquitin chains to promote viral replication." PLOS Biology 22, no. 2 (2024): e3002544. http://dx.doi.org/10.1371/journal.pbio.3002544.

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Ebolavirus (EBOV) belongs to a family of highly pathogenic viruses that cause severe hemorrhagic fever in humans. EBOV replication requires the activity of the viral polymerase complex, which includes the cofactor and Interferon antagonist VP35. We previously showed that the covalent ubiquitination of VP35 promotes virus replication by regulating interactions with the polymerase complex. In addition, VP35 can also interact non-covalently with ubiquitin (Ub); however, the function of this interaction is unknown. Here, we report that VP35 interacts with free (unanchored) K63-linked polyUb chains

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25

Sharma, Pranay, Rosa M. Gomila, Miquel Barceló-Oliver, et al. "Unconventional Dual Donor-Acceptor Topologies of Aromatic Rings in Amine-Based Polymeric Tetrahedral Zn(II) Compounds Involving Unusual Non-Covalent Contacts: Antiproliferative Evaluation and Theoretical Studies." Crystals 13, no. 3 (2023): 382. http://dx.doi.org/10.3390/cryst13030382.

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Two Zn(II) coordination polymers, viz., [Zn2Cl2(H2O)2(µ-4-AmBz)2]n (1) and [ZnCl2(µ-3-AmPy)2]n (2) (4-AmBz = 4-aminobenzoate, 3-AmPy = 3-aminopyridine) have been prepared at room temperature and characterized using elemental analysis, FT-IR, electronic spectroscopy, TGA (thermogravimetric analysis) and single crystal XRD. Crystal structure analyses of the polymers unfold the presence of non-covalent anion–π, π-stacking and unusual NH2(amino)⋯π interactions which provide rigidity to the crystal structures. Unconventional Type I Cl⋯Cl interactions also play a pivotal role in the stability of com

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26

Moncada, Félix, Laura Pedraza-González, Jorge Charry, Márcio T. do N. Varella, and Andrés Reyes. "Covalent bonds in positron dihalides." Chemical Science 11, no. 1 (2020): 44–52. http://dx.doi.org/10.1039/c9sc04433g.

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We report a computational study on homo- and heteronuclear e<sup>+</sup>[X<sup>−</sup>Y<sup>−</sup>] compounds formed by two halide anions (X<sup>−</sup>, Y<sup>−</sup> = F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−</sup>) and one positron.

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Akintola, Oluwafemi, Sandeep Bhosale та Andrew J. Bennet. "Mechanism-Based Allylic Carbasugar Chlorides That Form Covalent Intermediates with α- and β-Galactosidases". Molecules 29, № 20 (2024): 4870. http://dx.doi.org/10.3390/molecules29204870.

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Glycoside hydrolases have been implicated in a wide range of human conditions including lysosomal storage diseases. Consequently, many researchers have directed their efforts towards identifying new classes of glycoside hydrolase inhibitors, both synthetic and from natural sources. A large percentage of such inhibitors are reversible competitive inhibitors that bind in the active site often due to them possessing structural features, often a protonatable basic nitrogen atom, that mimic the enzymatic transition state. We report that mechanism-based small molecule galacto-like configured cyclohe

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Lane, David P., and Chandra S. Verma. "Covalent Rescue of Mutant p53." Cancer Discovery 13, no. 1 (2023): 14–16. http://dx.doi.org/10.1158/2159-8290.cd-22-1212.

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Summary: p53 mutant proteins are widely expressed in human cancer. In this issue, Guiley and Shokat describe the development of compounds that rescue the function of the Y220C mutant p53 protein by forming covalent complexes with the target protein. See related article by Guiley and Shokat, p. 56 (3).

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Reddy G., Koteswara, Nikhil Reddy V., Nadeem Siddiqui, Siva Reddy G., Ankit Renukuntla, and Naveen Panjala. "MOLECULAR DOCKING AND BIOACTIVITY STUDIES OF COVALENT INHIBITORS TARGETING RDRP OF SARS-COV-2." RASAYAN Journal of Chemistry 15, no. 04 (2022): 2666–75. http://dx.doi.org/10.31788/rjc.2022.1546638.

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The objective of the study was to examine the compounds which inhibit the enzyme RNA-Dependent RNA-Polymerase (RdRp) of SARS-CoV-2. In this study, we collected 120 similar compounds of Remdesivir, Favipiravir, Novobiocin, and Cortisone inhibitors from PubChem and docked them within the RdRp enzyme using Patchdock/ Firedock server. Seven compounds were screened based on binding affinity and binding mode analysis and further studied the covalent and hydrogen interaction networks using Ligplot+ software. Moreover, the pharmacore properties and bioactivity of the compounds were analyzed with molin

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30

Corain, Benedetto, G. Giorgio Bombi, and Paolo Zatta. "Differential effects of covalent compounds in aluminum toxicology." Neurobiology of Aging 9 (January 1988): 413–14. http://dx.doi.org/10.1016/s0197-4580(88)80090-3.

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Ossi, P. M., and R. Pastorelli. "Modelling the structural stability of irradiated covalent compounds." Surface and Coatings Technology 103-104 (May 1998): 9–15. http://dx.doi.org/10.1016/s0257-8972(98)00363-6.

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Lee, Vladimir Ya, Olga A. Gapurenko, Yuki Ito, et al. "Pyramidanes: The Covalent Form of the Ionic Compounds." Organometallics 35, no. 3 (2016): 346–56. http://dx.doi.org/10.1021/acs.organomet.5b00924.

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33

Natapoff, M. "The radius of an atom in covalent compounds." Chemical Physics Letters 233, no. 5-6 (1995): 653–57. http://dx.doi.org/10.1016/0009-2614(94)01512-t.

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NAZAROV, A. S., and V. V. LISITSA. "ChemInform Abstract: Synthesis of New Covalent Graphite Compounds." ChemInform 29, no. 51 (2010): no. http://dx.doi.org/10.1002/chin.199851014.

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35

Gómez-Aleixandre, Cristina, Olga Sanchez, José M. Albella, José Santiso, and Albert Figueras. "CVD of Covalent Compounds and high-Tc superconductors." Advanced Materials 7, no. 2 (1995): 111–19. http://dx.doi.org/10.1002/adma.19950070203.

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36

Piestrzeniewicz, Mariola K., Dorota Wilmańska, Janusz Szemraj, Kazimierz Studzian, and Marek Gniazdowski. "Interactions of Novel Morpholine and Hexamethylene Derivatives of Anthracycline Antibiotics with DNA." Zeitschrift für Naturforschung C 59, no. 9-10 (2004): 739–48. http://dx.doi.org/10.1515/znc-2004-9-1020.

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Abstract Doxorubicin (DOX), daunorubicin (DRB), epidoxorubicin (EDOX) and their analogues with a 3′-NH2 group in daunosamine form a covalent bond with a 2-NH2 group of guanine via a methylene group from formaldehyde (CH2O). It is assumed that a Schiff base type intermediate is formed between CH2O and the 3′-NH2 group in the reaction. This reaction is supposed to occur in the cell. New analogues of anthracyclines with formamidine functionality bound to C-3′ of daunosamine and containing the bulky morpholine (DRBM, DOXM and EDOXM) or hexamethyleneimine rings attached are studied in our laborator

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Bogdanović, Aleksandra, Aleksandar Marinković, Tatjana Stanojković, et al. "Synthesis, antimicrobial, anticancer activity, 3D QSAR, ADMET properties, and in silico target fishing of novel N,N-disubstituted chloroacetamides." Journal of Molecular Structure 1321 (February 5, 2025): 140075. https://doi.org/10.1016/j.molstruc.2024.140075.

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Abstract The recent FDA approval of afatanib, ibrutinib, and osimertinib, which covalently bind to specific cysteine residues in target kinases, has renewed interest in covalent drug discovery. Besides α,β-unsaturated carbonyls, chloroacetamides have emerged as popular warheads for designing targeted covalent inhibitors. In this study, we synthesized thirteen N,N-disubstituted chloroacetamides (1–13) by acylating secondary amines with chloroacetyl chloride, selecting substituents to provide a wide range of lipophilicity. We evaluated their anticancer and antimicrobial activity

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Tillman, Kelly R., Rebecca Meacham, Anne N. Rolsma, et al. "Dynamic covalent exchange in poly(thioether anhydrides)." Polymer Chemistry 11, no. 47 (2020): 7551–61. http://dx.doi.org/10.1039/d0py01267j.

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Fabretti, AC, C. Preti, L. Tassi, G. Tosi, and P. Zannini. "Magnetic and Spectroscopic Studies on Copper(II) and Chromium(III) Complexes With Sulfur Chelating Ligands." Australian Journal of Chemistry 39, no. 4 (1986): 605. http://dx.doi.org/10.1071/ch9860605.

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A number of complexes of chromium(III) and copper(II) with heterocyclic dithiocarbamate ligands is reported. The newly prepared compounds are characterized on the basis of near- i.r . and far- i.r . spectroscopy, electronic and e.p.r . spectra, conductivity measurements and magnetic moment studies at different temperatures. The dithio ligands exhibit bidentate behaviour acting as S,S′-donors in all the complexes. The chromium(III) compounds have g values in the 1.991-1.999 range and nephelauxetic parameters indicative of an appreciable metal- ligand covalency. The e.p.r . data of the copper(II

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Saad, Ali, Olivier Oms, Jérôme Marrot, et al. "Design and optical investigations of a spironaphthoxazine/polyoxometalate/spiropyran triad." J. Mater. Chem. C 2, no. 24 (2014): 4748–58. http://dx.doi.org/10.1039/c4tc00378k.

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Ahn, Won-Gyun, Yeejin Jeon, Yeong-In Yang, et al. "Abstract 416: A novel non-covalent and rapidly reversible proteasome inhibitor for multiple myeloma and various solid cancers." Cancer Research 82, no. 12_Supplement (2022): 416. http://dx.doi.org/10.1158/1538-7445.am2022-416.

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Abstract The existing proteasome inhibitors, such as bortezomib and ixazomib, are effective in multiple myeloma, but have little activity against solid tumors. These are covalent boronic acid-based compounds and are associated with undesired side effects, mainly hematologic toxicity and peripheral neuropathy. A variety of improved covalent proteasome inhibitors have been developed, but lack of oral availability and low distribution in tumors make them ineffective in solid tumors. In addition, they still have a narrow therapeutic window due to unexpected adverse effects such as cardiac and pulm

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Mahmoudi, Ghodrat, Farhad Akbari Afkhami, Himanshu Sekhar Jena, et al. "Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study." New Journal of Chemistry 40, no. 12 (2016): 10116–26. http://dx.doi.org/10.1039/c6nj01534d.

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Szabados, Henrich, and Radovan Šebesta. "Recent advances in organocatalytic atroposelective reactions." Beilstein Journal of Organic Chemistry 21 (January 9, 2025): 55–121. https://doi.org/10.3762/bjoc.21.6.

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Axial chirality is present in a variety of naturally occurring compounds, and is becoming increasingly relevant also in medicine. Many axially chiral compounds are important as catalysts in asymmetric catalysis or have chiroptical properties. This review overviews recent progress in the synthesis of axially chiral compounds via asymmetric organocatalysis. Atroposelective organocatalytic reactions are discussed according to the dominant catalyst activation mode. For covalent organocatalysis, the typical enamine and iminium modes are presented, followed by N-heterocyclic carbene-catalyzed reacti

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Boro, Mridul, Trishnajyoti Baishya, Antonio Frontera, Miquel Barceló-Oliver та Manjit K. Bhattacharyya. "Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies". Crystals 14, № 4 (2024): 318. http://dx.doi.org/10.3390/cryst14040318.

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Two new coordination compounds comprising Mn(II) and Cu(II) viz. [Mn(bz)2(Hdmpz)2(H2O)] (1) and [Cu(crot)2(Hdmpz)2] (2) (where, bz = benzoate; crot = crotonate; Hdmpz = 3, 5-dimethyl pyrazole) were synthesized and characterized. The characterization involved a single crystal X-ray diffraction technique, FT-IR spectroscopy, electronic spectroscopy, TGA, and elemental analyses. Compounds 1 and 2 crystallize as mononuclear entities of Hdmpz with penta-coordinated Mn(II) and hexa-coordinated Cu(II), respectively. These complexes exhibit distorted trigonal bipyramidal and distorted octahedral geome

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Sivakumar, Dakshinamurthy, and Matthias Stein. "Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases." Biomolecules 11, no. 6 (2021): 802. http://dx.doi.org/10.3390/biom11060802.

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The urgent need for novel and effective drugs against the SARS-CoV-2 coronavirus pandemic has stimulated research worldwide. The Papain-like protease (PLpro), which is essential for viral replication, shares a similar active site structural architecture to other cysteine proteases. Here, we have used representatives of the Ovarian Tumor Domain deubiquitinase family OTUB1 and OTUB2 along with the PLpro of SARS-CoV-2 to validate and rationalize the binding of inhibitors from previous SARS-CoV candidate compounds. By forming a new chemical bond with the cysteine residue of the catalytic triad, co

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Scarpino, Andrea, György G. Ferenczy, and György M. Keserű. "Covalent Docking in Drug Discovery: Scope and Limitations." Current Pharmaceutical Design 26, no. 44 (2020): 5684–99. http://dx.doi.org/10.2174/1381612824999201105164942.

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Drug discovery efforts for new covalent inhibitors have drastically increased in the last few years. The binding mechanism of covalent compounds entails the formation of a chemical bond between their electrophilic warhead group and the protein of interest. The use of moderately reactive warheads targeting nonconserved nucleophilic residues can improve the affinity and selectivity profiles of covalent binders as compared to their non-covalent analogs. Recent advances have also enabled their use as chemical probes to disclose novel and also less tractable targets. Increasing interest in covalent

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Rivas, Alejandro, Héctor Gómez-Llorente, Oumaima Moumane, Jose Manuel Barat, and Édgar Pérez-Esteve. "New Strategy for the Covalent Immobilisation of Phenolic Compounds on Silica Particles to Fight Against Foodborne Pathogens." Foods 14, no. 1 (2024): 45. https://doi.org/10.3390/foods14010045.

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The immobilisation of essential oil components (EOCs) on food-grade supports is a promising strategy for preserving liquid foods without the drawbacks of direct EOC addition such as poor solubility, high volatility, and sensory alterations. This study presents a novel method for covalently immobilising EOCs, specifically thymol and carvacrol, on SiO2 particles (5–15 µm) using the Mannich reaction. This approach simplifies conventional covalent immobilisation techniques by reducing the steps and reagents while maintaining antimicrobial efficacy and preventing compound migration. The antimicrobi

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Maslivetc, Vladimir, Breana Laguera, Sunena Chandra, et al. "Polygodial and Ophiobolin A Analogues for Covalent Crosslinking of Anticancer Targets." International Journal of Molecular Sciences 22, no. 20 (2021): 11256. http://dx.doi.org/10.3390/ijms222011256.

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In a search of small molecules active against apoptosis-resistant cancer cells, including glioma, melanoma, and non-small cell lung cancer, we previously prepared α,β- and γ,δ-unsaturated ester analogues of polygodial and ophiobolin A, compounds capable of pyrrolylation of primary amines and demonstrating double-digit micromolar antiproliferative potencies in cancer cells. In the current work, we synthesized dimeric and trimeric variants of such compounds in an effort to discover compounds that could crosslink biological primary amine containing targets. We showed that such compounds retain th

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Tolbin, Alexander Yu, Victor E. Pushkarev, Larisa G. Tomilova, and Nikolay S. Zefirov. "Monohydroxyphthalocyanines as potential precursors to create nanoscale optical materials." Journal of Porphyrins and Phthalocyanines 21, no. 02 (2017): 128–34. http://dx.doi.org/10.1142/s1088424617500213.

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This work summarizes the achievements in the use of monohydroxyphthalocyanines for the preparation of stable J- and H-type dimers with covalent and non-covalent bonding of the macrocycles. A modified approach for the monohydroxyphthalocyanines preparation is given. Target compounds have a tendency to nanoaggregation with distinguishing optical properties which are useful for developing the next generation of optical materials.

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Carter, Korey P., Mark Kalaj, Andrew Kerridge, and Christopher L. Cahill. "Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study." CrystEngComm 20, no. 34 (2018): 4916–25. http://dx.doi.org/10.1039/c8ce00682b.

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Four uranyl compounds containing either benzoic acid (1), m-chlorobenzoic acid (2), m-bromobenzoic acid (3), or m-iodobenzoic acid (4) are described, and the latter two compounds are used to probe non-covalent interaction strengths via structural, vibrational, and computational means.

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