jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuliia Matiichuk | Yuri Gorak | R. L. Martyak | Taras Chaban | В. В. Огурцов | Ihor Chaban | V. S. Matiychuk
Source: Pharmacia (article, 2021-01-25)
Field: Chemistry — Organic Chemistry

Synthesis and antimicrobial activity of 4-(5-ARYL-2-FUROYL)morpholines and 4-[(5-ARYL-2-FURYL)carbonothioyl] morpholines By the reaction of furan-2-carboxylic acids and furfural with diazonium salts 1a-j the arylfuran-2-carboxylic acids 4a-e and 5-arylfuran-2-carbaldehydes 5a-f were synthesized. Acids 4a-e were transformed into appropriated acylchlorides 6a-e and were used for preparation of 4-(5-aryl-2-furoyl)morpholines 7a-e . 4-[(5-Aryl-2-furyl)carbonothioyl]morpholines 8a-f were prepared from aldehydes 5a-f by using Willgerodt-Kindler reaction. The structures of the obtained compounds were confirmed by 1 H NMR spectroscopy and elemental analysis. All these new compounds gave spectroscopic data in accordance with the proposed structures. The antimicrobial activities of synthesized compounds 7a-e and 8a-f were investigated and the compounds with high activity against C. neoformans ATCC 208821 were identified. Aryl ; Furfural ; Chemistry ; Furan ; Antimicrobial ; Elemental analysis ; Organic chemistry ; Stereochemistry ; Alkyl ; Catalysis Chemical synthesis and pharmacological studies ; Synthesis and biological activity ; Synthesis of heterocyclic compounds
Authors: Alena I. Siutkina | Р. Р. Махмудов | D. A. Shipilovskikh
Source: Chimica Techno Acta (article, 2021-11-22)
Field: Chemistry — Organic Chemistry

Synthesis and analgesic activity evaluation of derivatives of 2-[(1,4-dioxo-1-amino-4-arylbutyl-2-en-2-yl)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carboxylic acid The synthesis of new derivatives of 2-[(1,4-dioxo-1-amino-4-arylbutyl-2-en-2-yl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid is described. Starting 2-{[5-aryl-2-oxofuran-3(2H)-ylidene]amino}thiophene-3-carboxylic acids were obtained by intramolecular cyclisation of substituted 4-aryl-4-oxo-2-thienylaminobut-2-enoic acids in acetic anhydride. New derivatives of 2-[(1,4-dioxo-1-amino-4-arylbutyl-2-en-2-yl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acids were obtained via decyclization reaction of 2-{[5-aryl-2-oxofuran-3(2H)-ylidene]amino}thiophene-3-carboxylic acids. The structure of the compounds obtained was confirmed by the 1H and 13C NMR spectroscopy, IR spectrometry and elemental analysis methods. Analgesic activity of new compounds has been studied by the “hot plate” method on outbred white mice of both sexes with intraperitoneal injection. It was found that derivatives of 2-[(1,4-dioxo-1-amino-4-arylbutyl-2-en-2-yl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid possess analgesic effect exceeding the effect of the comparison drug metamizole. Thiophene ; Chemistry ; Amino acid ; Aryl ; Carboxylic acid ; Acetic anhydride ; Analgesic ; Acylation ; Acetic acid ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Catalysis ; Biochemistry ; Medicine ; Pharmacology Chemical synthesis and pharmacological studies ; Synthesis and Reactions of Organic Compounds ; Synthesis of heterocyclic compounds
Authors: Xiu Gu | Zixue Zhang | Min-Ru Jiao | Xinyan Peng | Jianqi Li | Qingwei Zhang
Source: Pharmaceutical Fronts (article, 2021-03-01)
Field: Chemistry — Organic Chemistry

Discovery of SIPI6473, a New, Potent, and Orally Bioavailable Multikinase Inhibitor for the Treatment of Non-small Cell Lung Cancer A novel series of quinazoline derivatives were designed, synthesized, and evaluated as multikinase inhibitors. Most of these compounds showed antiproliferation activities of several human cancer cell lines and exhibited inhibition efficacy against the estimated glomerular filtration rate (EGFR) in the nanomolar level. Among those compounds, compound B5 (also named SIPI6473) displayed the maximum effect, and thus was chosen for further study. Our data revealed that B5 inhibited the activity of several kinases (such as EGFR, VEGFR2, and PDGFRα) that contributed to the development of non-small cell lung cancer (NSCLC). Besides, an in vivo study also showed that B5 inhibited tumor growth without signs of adverse effects in the A549 xenograft model. In conclusion, B5 may represent a new and promising drug for the treatment of NSCLC. In vivo ; Pharmacology ; Cancer ; Kinase ; Bioavailability ; Quinazoline ; Lung cancer ; Drug ; Chemistry ; Adverse effect ; Medicine ; Cancer research ; Biology ; Internal medicine ; Biochemistry ; Stereochemistry Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms ; Biochemical and Molecular Research
Authors: Megha Anand | Andrew M. Beale | Mercedes Boronat | M. Bowker | Aram L. Bugaev | V. I. Bukhtiyarov | C. Richard A. Catlow | Sarayute Chansai | Michael Claeys | Matthew Conway | Philip R. Davies | Jennifer M. Edwards | Joseph El-Kadi | Dmitry B. Eremin | Nico Fischer | Shaoliang Guan | Justin S. J. Hargreaves | Christian Heß | Graham J. Hutchings | Froze Jameel | Ali Reza Kamali | Simon A. Kondrat | Naomi Lawes | David Lennon | Diyuan Li | Patrick Morgan | A. Oyarzun | C. Reece | Romain Réocreux | Peter W. Seavill | Yasushi Sekine | Mzamo L. Shozi | Ian P. Silverwood | Mikhail Sinev | Collin Smith | Michail Stamatakis | Laura Torrente Murciano | Deniz Üner | Bert M. Weckhuysen | Keith Whiston | Moritz Wolf | Bo Yang | Constantinos D. Zeinalipour‐Yazdi
Source: Faraday Discussions (article, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Advanced approaches: general discussion Simon Kondrat opened discussion of the paper by Valerii Bukhtiyarov: The influence on butene selectivity by using metal acetate precursors is very interesting. Your work and findings remind me of previous work by myself and others on the influence of heat treatment atmosphere on the final metal Computer science ; Data science History and advancements in chemistry ; Catalysis and Oxidation Reactions ; Fusion and Plasma Physics Studies
Authors: Martin Kloos | Akshita Sharma | Jörg Enderlein | Ulf Diederichsen
Source: Journal of Peptide Science (article, 2021-06-02)
Field: Materials Science — Biomaterials

Transmembrane β‐peptide helices as molecular rulers at the membrane surface β-Peptides are known to form 14-helices with high conformational rigidity, helical persistence length, and well-defined spacing and orientation regularity of amino acid side chains. Therefore, β-peptides are well suited to serve as backbone structures for molecular rulers. On the one hand, they can be functionalized in a site-specific manner with molecular probes or fluorophores, and on the other hand, the β-peptide helices can be recognized and anchored in a biological environment of interest. In this study, the β-peptide helices were anchored in lipid bilayer membranes, and the helices were elongated in the outer membrane environment. The distances of the covalently bound probes to the membrane surface were determined using graphene-induced energy transfer (GIET) spectroscopy, a method based on the distance-dependent quenching of a fluorescent molecule by a nearby single graphene sheet. As a proof of principle, the predicted distances were determined for two fluorophores bound to the membrane-anchored β-peptide molecular ruler. Peptide ; Chemistry ; Membrane ; Covalent bond ; Lipid bilayer ; Biophysics ; Crystallography ; Transmembrane protein ; Quenching (fluorescence) ; Beta sheet ; Förster resonance energy transfer ; Molecule ; Fluorescence ; Stereochemistry ; Biochemistry ; Biology ; Receptor Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Wan Sharifatun Handayani Wan Zullkiplee | Ferlicia Rasin | Ainaa Nadiah Abd Halim | Nur Arif Mortadza | Noratika Ramli | Nur Izma Hani | Zainab Ngaini
Source: International Journal of Current Research and Review (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, Biological Properties and Comparative Molecular Docking Evaluation Studies of 1,3 and 1,4 Bis-Thiourea Derivatives as Potential Antimicrobial Resistant Agents Introduction: Thiourea is one of the promising class of compounds that possess various pharmacological activity including antibacterial properties. Thiourea ; Antimicrobial ; Combinatorial chemistry ; Docking (animal) ; Chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of heterocyclic compounds
Authors: Yuliana Zabolotna | Regina Pikalyova | Dmitriy M. Volochnyuk | Dragos Horvath | Gilles Marcou | Alexandre Varnek
Source: ChemRxiv (preprint, 2021-07-26)
Field: Chemistry — Physical and Theoretical Chemistry

Exploration of the chemical space of DNA-encoded libraries DNA-Encoded Library (DEL) technology has emerged as an alternative method for bioactive molecule discovery in medicinal chemistry. It enables simple synthesis and screening of compound libraries of enormous size. Even though it gains more and more popularity each day, there are almost no reports of chemoinformatics analysis of DEL chemical space. Therefore, in this project we aimed to generate and analyze theultra-large chemical space of DEL. Around 2500 DELs were designed using commercially available BBs resulting in 2,5B DEL compounds that were compared to biologically relevant compounds from ChEMBL using Generative Topographic Mapping. This allowed to choose several optimal DELs covering the chemical space of ChEMBL to the highest extent and thus containing the maximum possible percentage of biologically relevant chemotypes. Different combinations of DELs were also analyzed to identify a set of mutually complementary libraries allowing to attain even higher coverage of ChEMBL than it is possible with one single DEL. chEMBL ; Chemical space ; Cheminformatics ; Computer science ; Set (abstract data type) ; Space (punctuation) ; Computational biology ; Drug discovery ; Combinatorial chemistry ; Theoretical computer science ; Chemistry ; Biology ; Bioinformatics Various Chemistry Research Topics ; Genetics, Bioinformatics, and Biomedical Research
Authors: Maha Rzeigui | Zeynel Şahin | Olivier Roy | Tuğba Küçük | Ömer Göler | Devrim Atílla | Jameleddine Khiari | Fabienne Dumoulin | Claude Taillefumier
Source: Dyes and Pigments (article, 2021-01-07)
Field: Chemistry — Organic Chemistry

Peptoid-phthalocyanine architectures with different grafting positions: Synthetic strategy and photoproperties Peptoid ; Azide ; Phthalocyanine ; Cycloaddition ; Grafting ; Alkyne ; Helix (gastropod) ; Copper phthalocyanine ; Chemistry ; Combinatorial chemistry ; Click chemistry ; Copper ; Conjugate ; Peptide ; Polymer chemistry ; Photochemistry ; Materials science ; Organic chemistry ; Catalysis ; Polymer ; Biochemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: K Reetha | K. Suganya | R Karkuvelraja | Sanjay Prasad S
Source: Journal of University of Shanghai for Science and Technology (article, 2021-06-22)
Field: Materials Science — Materials Chemistry

Development of wound healing hydrogels using bio synthesized silver nano particles and its antibacterial activity of Major Wound pathogens In this present study, biosynthesis of AgNp’s from methanolic extracts of H. Colorata and its wound healing activity was documented. The synthesis of AgNp’s was done by treating AgNO3 solution with an aqueous extract of H. colorata. The production of AgNp’s was confirmed by a color change of the solution from clear to brown color. The reduced AgNp’s were characterized by Scanning Electron Microscope (SEM), UV–vis spectroscopy. From UV analysis peak was observed at 415nm and spherical shaped AgNp’s were observed. The antibacterial activity and Minimum inhibitory Concentration (MIC) of the silver nanoparticles were determined. The results suggest that biosynthesized AgNp’s from aqueous extracts ofH.coloratashowed a significant antibacterial activity against wound pathogens. Silver nanoparticle ; Antibacterial activity ; Aqueous solution ; Nuclear chemistry ; Scanning electron microscope ; Self-healing hydrogels ; Minimum inhibitory concentration ; Wound healing ; Chemistry ; Aqueous extract ; Silver Nano ; Nanoparticle ; Microbiology ; Materials science ; Antimicrobial ; Nanotechnology ; Nano- ; Traditional medicine ; Bacteria ; Polymer chemistry ; Biology ; Organic chemistry ; Medicine ; Composite material Nanoparticles: synthesis and applications ; Wound Healing and Treatments ; Graphene and Nanomaterials Applications
Authors: Yongguang Li | Yuexuan Fei | Hongcheng Sun | Shuangjiang Yu | Junqiu Liu
Source: Frontiers in Chemistry (article, 2021-02-05)
Field: Materials Science — Materials Chemistry

Regulation of the Switchable Luminescence of Tridentate Platinum(II) Complexes by Photoisomerization Organoplatinum (II) complexes are promising candidates for the construction of smart supramolecular materials due to their unique flat structures. This accompanied by intriguing luminescent properties, prompts the molecules to aggregate after external stimuli. Nevertheless, the utilization of photo-responsive subunits to modulate their assemble behaviors and functions are still rarely explored. In this work, azobenzene (azo)-appended tridentate platinum (II) complexes with different linkers have been designed and synthesized. The intermolecular hydrogen bonding, <i>π</i>-π stacking, and metal-metal interactions were finely controlled through the tiny alteration of the linkers, which was found to play a vital role in self-assembly, and photophysical and photoisomerization properties. Some of them exhibited dual emission bands originating from metal-perturbed triplet intraligand (<sup>3</sup>IL) and metal-metal to ligand charge transfer (<sup>3</sup>MMLCT) excited states due to the different intermolecular interactions. Based on this, the manipulation of switchable luminescence as well as the controllable morphologies have been realized by photoisomerization. Photoisomerization ; Stacking ; Luminescence ; Intermolecular force ; Azobenzene ; Supramolecular chemistry ; Photochemistry ; Platinum ; Molecule ; Chemistry ; Metal ; Excited state ; Ligand (biochemistry) ; Materials science ; Isomerization ; Catalysis ; Organic chemistry ; Optoelectronics Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes ; Photochromic and Fluorescence Chemistry
Authors: Rohitas Deshmukh | Ranjit K. Harwansh | Mahesh R. Sharma | Swarnali Das Paul
Source: International Journal of Applied Pharmaceutics (article, 2021-01-07)
Field: Chemistry — Organic Chemistry

NOVEL DELIVERY APPROACHES OF CO-TRIMOXAZOLE FOR RECREATING ITS POTENTIAL USE-A REVIEW Co-trimoxazole appropriates to category of broad-spectrum antimicrobial. They are active upon administration in vitro against an extensive collection of microorganisms. Their application in medical field has roughly spanned over decade now. There are numerous approaches that were progressed for improving their effectiveness towards their antimicrobial potency. However, routine use of this could accelerate the chance of bacterial resistance, and portrait it ineffective when required to treat infection. Consequently, newer investigations are necessary to keep the drug effective by minimise the development of resistance and maximise its safe use. Safe use is meant by safe delivery of drug in low dose, low frequency at the targeted molecule by effective ways. This can be achieved by using nanocarrier systems as they possess smart characteristics of effective drug delivery. These nanocarrier systems are including nanoparticle, liposomes, nanogels etc. Present review article deals with the historical perspectives with regards to co-trimoxazole, their mechanism of act/resistance and spectrum of activity in first section. In second portion different novel carriers, importance and application of nanogels, rational for co-trimoxazole nanogels are discussed. In conclusion, different literatures have proved the efficacy of nanogels in delivery of antimicrobial drug similar to co-trimoxazole. In the present time very less data is available for delivery of this drug with novel carriers. Therefore, this review aims to encourage researchers for creating some new findings in this perspective. Nanocarriers ; Drug delivery ; Antimicrobial ; Broad spectrum ; Nanotechnology ; Drug ; Liposome ; Medicine ; Computer science ; Intensive care medicine ; Biochemical engineering ; Pharmacology ; Chemistry ; Combinatorial chemistry ; Engineering ; Materials science Multicomponent Synthesis of Heterocycles ; Nanoparticle-Based Drug Delivery ; Synthesis of Tetrazole Derivatives
Authors: Ivanka Stankova
Source: FARMACIA (article, 2021-12-24)
Field: Chemistry — Organic Chemistry

NEWLY SYNTHESIZED AMANTАDINE DERIVATIVE: SAFETY AND NEUROPHARMACOLOGICAL ACTIVITY The clinical use of amantadine (AMT, Am) is limited because of safety, tolerability issues, and duration of its anti-dyskinetic efficacy. Hence, the aim of this study was to synthesize new amantadine analogues as potential antiparkinsonian agents: phenylalanyl-amantadine (1), (4-F)-phenylalanyl-amantadine (2) and tyrosinyl-amantadine (Tyr-Am) (3). Tyr-Am showed the best toxicological characteristics in male ICR mice: the lowest acute toxicity (LD50 320 mg/kg bw intraperitoneally, i.p.); D50 = 16 mg/kg bw, i.p.; therapeutic index = 20; NOEL 5 mg/kg bw and threshold of acute action under 8 mg/kg bw, i.p. In single effective dose (16 mg/kg bw, i.p.), Tyr-Am prolonged the hexobarbital narcosis probably due to its interaction with hexobarbital on the metabolic level. It improved significantly the neuromuscular performance in mice. Moreover Tyr-Am improved spatial memory as well as the learning and memory processes in compare to controls both after single or multiple (6 days) treatment of rodents. The effect of Tyr-Am was better than those of the referent amantadine. In conclusion the newly synthesized amantadine derivative Tyr-Am has a good neurobiological activity comparable with those of amantadine and deserves further investigations as potential antiparkinsonian agent. Derivative (finance) ; Medicine ; Pharmacology ; Business Synthesis and biological activity ; Chemical synthesis and alkaloids ; Pharmacological Effects of Natural Compounds
Authors: Mazarine Laurent | Stéphane Bostyn | Mathieu Marchivie | Yves Robin | Sylvain Routier | Frédéric Buron
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Aminations and arylations by direct C–O activation for the design of 7,8-dihydro-6<i>H</i>-5,8-ethanopyrido[3,2-<i>d</i>]pyrimidines The design of some novel disubstituted 7,8-dihydro-6<i>H</i>-5,8-ethanopyrido[3,2-<i>d</i>]pyrimidine derivatives is reported. The series was developed from quinuclidinone, which afforded versatile platforms bearing one lactam function in position <i>C</i>-2 that were then used to create C-N or C-C bonds for S <sub><i>N</i></sub> Ar or palladium-catalyzed cross-coupling reactions by <i>in situ</i> C-O activation. The reaction conditions were optimized under microwave irradiation, and a wide range of amines or boronic acids were used to determine the scope and limitations of each method. To complete this study, the X-ray crystallographic data of 7,8-dihydro-6<i>H</i>-5,8-ethanopyrido[3,2-<i>d</i>]pyrimidine derivative 49 were used to formally establish the structures of the products. Variety (cybernetics) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Computer science ; Artificial intelligence Catalytic C–H Functionalization Methods ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Catalytic Reactions
Authors: Hui‐Qi Ni | Phillippa Cooper | Shouliang Yang | Fen Wang | Neal W. Sach | Pranali G. Bedekar | Joyann S. Donaldson | Michelle Tran‐Dubé | Indrawan McAlpine | Keary M. Engle
Source: ChemRxiv (preprint, 2021-10-25)
Field: Chemistry — Organic Chemistry

Mapping Ambiphile Reactivity Trends in the Anti-(Hetero)annulation of Non-Conjugated Alkenes via Pd(II)/Pd(IV) Catalysis In this study, we systematically evaluate different ambiphilic organohalides for their ability to participate in anti-selective carbo- or heteroannulation with non-conjugated alkenyl amides under Pd catalysis. Detailed optimization of reaction conditions has led to protocols for synthesizing tetrahydropyridines, tetralins, pyrrolidines, and other carbo/heterocyclic cores via [n+2] (n = 3–5) (hetero)annulation. Expansion of scope to otherwise unreactive ambiphilic haloketones through Pd(II)/amine co-catalysis is also demonstrated. Compared to other annulation processes, this method proceeds via a distinct Pd(II)/Pd(IV) mechanism involving Wacker-type directed nucleopalladation. This distinction results in unique reactivity and selectivity patterns, as revealed through assessment of reaction scope and competition experiments. Annulation ; Reactivity (psychology) ; Chemistry ; Catalysis ; Conjugated system ; Combinatorial chemistry ; Amine gas treating ; Selectivity ; Palladium ; Organic chemistry ; Medicinal chemistry ; Stereochemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Asymmetric Synthesis and Catalysis
Authors: Joshua Lee Padgett | Yusup Geldiyev | Sakshi Gautam | Wenjing Peng | Yehia Mechref | Akif Ibraguimov
Source: Computational and Mathematical Methods (article, 2021-04-04)
Field: Chemistry — Spectroscopy

Object classification in analytical chemistry via data‐driven discovery of partial differential equations Glycans are one of the most widely investigated biomolecules, due to their roles in numerous vital biological processes. However, few system-independent, LC-MS/MS (liquid chromatography tandem mass spectrometry) based studies have been developed with this particular goal. Standard approaches generally rely on normalized retention times as well as m/z-mass to charge ratios of ion values. Due to these limitations, there is need for quantitative characterization methods which can be used independently of m/z values, thus utilizing only normalized retention times. As such, the primary goal of this article is to construct an LC-MS/MS based classification of the glycans derived from standard glycoproteins and human blood serum using a glucose unit index as the reference frame in the space of compound parameters. For the reference frame, we develop a closed-form analytic formula via the Green's function of a relevant convection-diffusion-absorption equation used to model composite material transport. The aforementioned equation is derived from an Einstein–Brownian motion paradigm, which provides a physical interpretation of the time-dependence at the point of observation for molecular transport in the experiment. The necessary coefficients are determined via a data-driven learning procedure. The methodology is presented in an abstractly and validated via comparison with experimental mass spectrometer data. Chemistry ; Mass spectrometry ; Biomolecule ; Analytical Chemistry (journal) ; Chromatography Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics