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Search for "drug design" in Full Text gives 96 result(s) in Beilstein Journal of Organic Chemistry.

Unexpected chiral vicinal tetrasubstituted diamines via borylcopper-mediated homocoupling of isatin imines

  • Marco Manenti,
  • Leonardo Lo Presti,
  • Giorgio Molteni and
  • Alessandra Silvani

Beilstein J. Org. Chem. 2022, 18, 303–308, doi:10.3762/bjoc.18.34

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  • -butanesulfinyl ketimine; homocoupling; Introduction As bioisosteres of carboxylic acid derivatives, boronic acids have recently emerged as a novel chemotype in drug design, with a number of boron-containing compounds recently being approved by the FDA [1][2][3][4]. In particular, α- and β-aminoboronic acids are
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Published 10 Mar 2022

Synthesis of 1-indolyl-3,5,8-substituted γ-carbolines: one-pot solvent-free protocol and biological evaluation

  • Premansh Dudhe,
  • Mena Asha Krishnan,
  • Kratika Yadav,
  • Diptendu Roy,
  • Krishnan Venkatasubbaiah,
  • Biswarup Pathak and
  • Venkatesh Chelvam

Beilstein J. Org. Chem. 2021, 17, 1453–1463, doi:10.3762/bjoc.17.101

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  • purification reduce the efforts in the synthesis of complex molecular architectures. Therefore, cascade reactions are essential in synthetic organic chemistry, even with moderate yields [26]. Recently, such reactions have claimed their much deserving place in drug design and natural product synthesis [27]. In
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Published 17 Jun 2021

Synthetic accesses to biguanide compounds

  • Oleksandr Grytsai,
  • Cyril Ronco and
  • Rachid Benhida

Beilstein J. Org. Chem. 2021, 17, 1001–1040, doi:10.3762/bjoc.17.82

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  • -driven research led to a large production of standard every-day drugs with antidiabetic, antiseptic, and even anticancer properties. Recently, biguanides have gained particularly increasing attention in several areas, such as drug design, coordination chemistry, and materials science [1]. In this context
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Published 05 May 2021

Synthesis of trifluoromethyl ketones by nucleophilic trifluoromethylation of esters under a fluoroform/KHMDS/triglyme system

  • Yamato Fujihira,
  • Yumeng Liang,
  • Makoto Ono,
  • Kazuki Hirano,
  • Takumi Kagawa and
  • Norio Shibata

Beilstein J. Org. Chem. 2021, 17, 431–438, doi:10.3762/bjoc.17.39

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  • of fluorine(s) into organic molecules usually leads to significant changes in the chemical and physicochemical properties of the original compounds [5][6]. Hence, the fluorination and related fluoro-functionalization of drug candidates are powerful strategies in drug design to appropriately bias
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Published 12 Feb 2021

Hydrazides in the reaction with hydroxypyrrolines: less nucleophilicity – more diversity

  • Dmitrii A. Shabalin,
  • Evgeniya E. Ivanova,
  • Igor A. Ushakov,
  • Elena Yu. Schmidt and
  • Boris A. Trofimov

Beilstein J. Org. Chem. 2021, 17, 319–324, doi:10.3762/bjoc.17.29

Graphical Abstract
  • fragments of influenza neuraminidase inhibitors [1], nonsteroidal progesterone receptor regulators [2][3], anti-inflammatory [4], antihypertensive and spasmolytic [5][6][7] agents (Figure 1). It is due to their prospects in drug design that a search for effective synthetic protocols to construct partially
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Published 29 Jan 2021

1,2,3-Triazoles as leaving groups in SNAr–Arbuzov reactions: synthesis of C6-phosphonated purine derivatives

  • Kārlis-Ēriks Kriķis,
  • Irina Novosjolova,
  • Anatoly Mishnev and
  • Māris Turks

Beilstein J. Org. Chem. 2021, 17, 193–202, doi:10.3762/bjoc.17.19

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  • , the synthesis of C8-phosphonates of 7- and 9-deazapurines via C–H phosphonation has been reported [17]. On the other hand, azolylpurines are an important compound class that combines two recognized structural motifs of drug design – purines and azoles. Derivatives of this class are known for their
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Published 20 Jan 2021

Molecular basis for protein–protein interactions

  • Brandon Charles Seychell and
  • Tobias Beck

Beilstein J. Org. Chem. 2021, 17, 1–10, doi:10.3762/bjoc.17.1

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  • knowledge of protein–protein interactions, common characterisation methods to characterise them, and their role in protein complex formation with some examples. A deep understanding of protein–protein interactions and their molecular interactions is important for a number of applications, including drug
  • design. Protein–protein interactions and their discovery are thus an interesting avenue for understanding how protein complexes, which make up the majority of proteins, work. Keywords: characterisation methods; heterooligomeric complex; homooligomeric complex; molecular interactions; protein–protein
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Published 04 Jan 2021

An atom-economical addition of methyl azaarenes with aromatic aldehydes via benzylic C(sp3)–H bond functionalization under solvent- and catalyst-free conditions

  • Divya Rohini Yennamaneni,
  • Vasu Amrutham,
  • Krishna Sai Gajula,
  • Rammurthy Banothu,
  • Murali Boosa and
  • Narender Nama

Beilstein J. Org. Chem. 2020, 16, 3093–3103, doi:10.3762/bjoc.16.259

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  • ][4]. Among various nitrogen-containing heterocyclic compounds, pyridine and quinolines are readily found in bioactive compounds [5]. The functionalization of alkylpyridines and quinolines is significant and plays a remarkable role in the efficient drug design [6][7][8]. Due to their conformational
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Published 23 Dec 2020

Metal-free nucleophilic trifluoromethylselenolation via an iodide-mediated umpolung reactivity of trifluoromethylselenotoluenesulfonate

  • Kevin Grollier,
  • Alexis Taponard,
  • Arnaud De Zordo-Banliat,
  • Emmanuel Magnier and
  • Thierry Billard

Beilstein J. Org. Chem. 2020, 16, 3032–3037, doi:10.3762/bjoc.16.252

Graphical Abstract
  • applications in materials [21][22][23], life sciences [19][20][24][25][26][27][28][29], and drug design [30][31][32][33]. Consequently, the merging of fluorinated moieties, such as CF3 with selenium could constitute an interesting motif in the design of new molecules, in particular in medicinal chemistry or
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Published 10 Dec 2020

Comparative ligand structural analytics illustrated on variably glycosylated MUC1 antigen–antibody binding

  • Christopher B. Barnett,
  • Tharindu Senapathi and
  • Kevin J. Naidoo

Beilstein J. Org. Chem. 2020, 16, 2540–2550, doi:10.3762/bjoc.16.206

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  • under observation, could be readily applied to other binding problems as part of a general strategy in drug design or mechanistic analysis. Keywords: binding; conformation; Galaxy; glycoprotein; in silico; Introduction A typical sequence of events in research and discovery is noticing a critical
  • view of the features in the system under observation, could be readily applied to other binding problems as part of a general strategy in drug design or mechanistic analysis. A representation of mucin glycopeptide bound to AR20.5 antibody. Chain A is represented as a molecular surface colored by
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Published 13 Oct 2020

Regioselective cobalt(II)-catalyzed [2 + 3] cycloaddition reaction of fluoroalkylated alkynes with 2-formylphenylboronic acids: easy access to 2-fluoroalkylated indenols

  • Tatsuya Kumon,
  • Miroku Shimada,
  • Jianyan Wu,
  • Shigeyuki Yamada and
  • Tsutomu Konno

Beilstein J. Org. Chem. 2020, 16, 2193–2200, doi:10.3762/bjoc.16.184

Graphical Abstract
  • to the insecticidal, myorelaxation, and antiproliferative properties (Figure 1) [1][2][3][4][5][6][7][8][9][10][11][12]. Thus, enormous attention has been paid to 2- or 3-fluoroalkylated indenol derivatives in the field of medicinal and agrochemical drug design since a fluorine atom can very often
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Published 04 Sep 2020

Controlling the stereochemistry in 2-oxo-aldehyde-derived Ugi adducts through the cinchona alkaloid-promoted electrophilic fluorination

  • Yuqing Wang,
  • Gaigai Wang,
  • Anatoly A. Peshkov,
  • Ruwei Yao,
  • Muhammad Hasan,
  • Manzoor Zaman,
  • Chao Liu,
  • Stepan Kashtanov,
  • Olga P. Pereshivko and
  • Vsevolod A. Peshkov

Beilstein J. Org. Chem. 2020, 16, 1963–1973, doi:10.3762/bjoc.16.163

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  • should be stressed that the exploration of methods for the enantioselective fluorination continues to be an important topic considering the ever-growing role of fluorine derivatives in drug design and development [82][83]. An alternative strategy to prepare related quaternary carbon-containing adducts
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Published 11 Aug 2020

Pauson–Khand reaction of fluorinated compounds

  • Jorge Escorihuela,
  • Daniel M. Sedgwick,
  • Alberto Llobat,
  • Mercedes Medio-Simón,
  • Pablo Barrio and
  • Santos Fustero

Beilstein J. Org. Chem. 2020, 16, 1662–1682, doi:10.3762/bjoc.16.138

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  • this review will definitely pave the way for future applications in the fluoro-PKR, and put this emerging reaction at the forefront of drug design. Schematic representation of the Pauson–Khand reaction. Substrates included in this review. Commonly accepted mechanism for the Pauson–Khand reaction
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Published 14 Jul 2020

Models of necessity

  • Timothy Clark and
  • Martin G. Hicks

Beilstein J. Org. Chem. 2020, 16, 1649–1661, doi:10.3762/bjoc.16.137

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  • in ML and AI by several decades, as shown by the subject of the 2000 Beilstein Bozen Symposium [61]. A recent discussion of AI and ML in chemistry and drug design [62] traces the beginning back to the classical 1964 papers of Hansch and Fujita [63] and Free and Wilson [64]. All that has really
  • more stringent than those of a folk ontology [11], which in many ways resembles Halloun’s personal paradigms [76]. Chemistry is not a solved science, so that the above process must be dynamic. Until 2007, for instance, just about all force fields and computer-aided drug design techniques treated the
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Published 13 Jul 2020

Design and synthesis of diazine-based panobinostat analogues for HDAC8 inhibition

  • Sivaraman Balasubramaniam,
  • Sajith Vijayan,
  • Liam V. Goldman,
  • Xavier A. May,
  • Kyra Dodson,
  • Sweta Adhikari,
  • Fatima Rivas,
  • Davita L. Watkins and
  • Shana V. Stoddard

Beilstein J. Org. Chem. 2020, 16, 628–637, doi:10.3762/bjoc.16.59

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  • against HDAC8; thus, emphasizing the advantages of drug design on a theoretical basis. These efforts led to the design of potential analogues that warrant further studies to develop therapeutic agents for neuroblastoma. Future research will be aimed at investigating the HDAC class specificity of these
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Published 07 Apr 2020

Copper-promoted/copper-catalyzed trifluoromethylselenolation reactions

  • Clément Ghiazza and
  • Anis Tlili

Beilstein J. Org. Chem. 2020, 16, 305–316, doi:10.3762/bjoc.16.30

Graphical Abstract
  • efforts must be devoted to exploring the altered properties of the trifluoromethylselenylated compounds. The encouraging results obtained will definitely pave the way for further applications, and put this emerging fluorinated group at the forefront of drug design. Process for the formation of C(sp3
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Published 03 Mar 2020

Combination of multicomponent KA2 and Pauson–Khand reactions: short synthesis of spirocyclic pyrrolocyclopentenones

  • Riccardo Innocenti,
  • Elena Lenci,
  • Gloria Menchi and
  • Andrea Trabocchi

Beilstein J. Org. Chem. 2020, 16, 200–211, doi:10.3762/bjoc.16.23

Graphical Abstract
  • conformational entropy penalty upon binding to a protein target, and the approach of constraining the ligand conformation with a ring is widely used in drug design [2]. Accordingly, with increasing interest for sp3-rich molecules, spirocyclic compounds are being considered valuable as molecular platforms for the
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Published 12 Feb 2020

Design of indole- and MCR-based macrocycles as p53-MDM2 antagonists

  • Constantinos G. Neochoritis,
  • Maryam Kazemi Miraki,
  • Eman M. M. Abdelraheem,
  • Ewa Surmiak,
  • Tryfon Zarganes-Tzitzikas,
  • Beata Łabuzek,
  • Tad A. Holak and
  • Alexander Dömling

Beilstein J. Org. Chem. 2019, 15, 513–520, doi:10.3762/bjoc.15.45

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  • Constantinos G. Neochoritis Maryam Kazemi Miraki Eman M. M. Abdelraheem Ewa Surmiak Tryfon Zarganes-Tzitzikas Beata Labuzek Tad A. Holak Alexander Domling Department of Drug Design, University of Groningen, Antonius Deusinglaan 1, 9700 AD Groningen, The Netherlands Chemistry Department, Tarbiat
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Published 20 Feb 2019

Protein–protein interactions in bacteria: a promising and challenging avenue towards the discovery of new antibiotics

  • Laura Carro

Beilstein J. Org. Chem. 2018, 14, 2881–2896, doi:10.3762/bjoc.14.267

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  • made in order to address and overcome drug resistance, there is an urgent need to develop new antibacterial drug leads that operate through a novel mechanism of action. On the other hand, the past two decades have observed the emergence of protein–protein interactions as a drug design target. During
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Published 21 Nov 2018

Targeting the Pseudomonas quinolone signal quorum sensing system for the discovery of novel anti-infective pathoblockers

  • Christian Schütz and
  • Martin Empting

Beilstein J. Org. Chem. 2018, 14, 2627–2645, doi:10.3762/bjoc.14.241

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  • Christian Schutz Martin Empting Helmholtz-Institute for Pharmaceutical Research Saarland (HIPS) - Helmholtz Centre for Infection Research (HZI), Department of Drug Design and Optimization (DDOP), Campus E8.1, 66123 Saarbrücken, Germany Department of Pharmacy, Saarland University, Campus E8.1
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Published 15 Oct 2018

An overview of recent advances in duplex DNA recognition by small molecules

  • Sayantan Bhaduri,
  • Nihar Ranjan and
  • Dev P. Arya

Beilstein J. Org. Chem. 2018, 14, 1051–1086, doi:10.3762/bjoc.14.93

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Published 16 May 2018

Recent advances in synthetic approaches for medicinal chemistry of C-nucleosides

  • Kartik Temburnikar and
  • Katherine L. Seley-Radtke

Beilstein J. Org. Chem. 2018, 14, 772–785, doi:10.3762/bjoc.14.65

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  • , Baltimore, MD 21250, United States 10.3762/bjoc.14.65 Abstract C-nucleosides have intrigued biologists and medicinal chemists since their discovery in 1950's. In that regard, C-nucleosides and their synthetic analogues have resulted in promising leads in drug design. Concurrently, advances in chemical
  • stability, ii) altered hydrogen bonding motifs, and iii) altered molecular recognition properties [25][29][37][58]. Because of these changes, C-nucleosides have been useful in the study of RNA and DNA processing enzymes, as well as drug design efforts and novel supramolecular structures [12][29][59
  • inhibition of viral polymerase [74]. Synthesis of C2'-substituted furanolactone In view of sugar scaffolds possessing C2' substitutions and their value to drug design, a report by Peifer et al. on the synthesis of C2'-substituted ribonolactones is notable (Figure 11A) [75]. Their finding appends known
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Published 05 Apr 2018

Synthesis and stability of strongly acidic benzamide derivatives

  • Frederik Diness,
  • Niels J. Bjerrum and
  • Mikael Begtrup

Beilstein J. Org. Chem. 2018, 14, 523–530, doi:10.3762/bjoc.14.38

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  • Frederik Diness Niels J. Bjerrum Mikael Begtrup Department of Drug Design and Pharmacology, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark Present address: Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark Department
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Published 27 Feb 2018

Continuous-flow retro-Diels–Alder reaction: an efficient method for the preparation of pyrimidinone derivatives

  • Imane Nekkaa,
  • Márta Palkó,
  • István M. Mándity and
  • Ferenc Fülöp

Beilstein J. Org. Chem. 2018, 14, 318–324, doi:10.3762/bjoc.14.20

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  • antibiotics [41]. Our aim in the present study was to synthesize functionalized pyrimidinone systems through rDA reactions. Many of these products are of high importance in drug design due to their diverse biological properties including antimicrobial, antiviral, antioxidant and antitumor activities. In
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Published 01 Feb 2018
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  • , isoquinoline is regarded as a “privileged scaffold” in drug design, and a large number of drug candidates containing this partial structure are in clinical development [4]. Consequently, synthetic approaches enabling a free variation of substituents on this heteroaromatic ring system are required. Numerous
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Published 11 Jan 2018
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