jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dušica Jovanović | J. Christian Schön | Dejan Zagorac | Aleksandra Zarubica | Branko Matović | Jelena Zagorac
Source: Nanomaterials (article, 2023-09-30)
Field: Materials Science — Materials Chemistry

Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; thus, targeting their metabolism is becoming a potential oncological therapeutic strategy. One of the inorganic materials that show antitumor properties is titanium dioxide, while its doping was found to enhance interactions with biological systems. Thus, in this study, we investigated the energy landscape of glutamine (L), an amino acid, on pristine and doped TiO<sub>2</sub> surfaces. We first locally optimized 2D-slab structures of pristine and Au/Ag/Cu-doped anatase (001 and 101 surfaces) and similarly optimized a single molecule of glutamine in vacuum. Next, we placed the pre-optimized glutamine molecule in various orientations and on a variety of locations onto the relaxed substrate surfaces (in vacuum) and performed ab initio relaxations of the molecule on the substrate slabs. We employed the DFT method with a GGA-PBE functional implemented in the Quantum Espresso code. Comparisons of the optimized conformations and electronic structures of the amino acid in vacuum and on the surfaces yield useful insights into various biological processes. Glutamine ; Amino acid ; Substrate (aquarium) ; Doping ; Molecule ; Ab initio ; Materials science ; Anatase ; Computational chemistry ; Nanotechnology ; Chemical physics ; Chemistry ; Biochemistry ; Organic chemistry ; Biology ; Optoelectronics ; Catalysis Machine Learning in Materials Science ; Advanced biosensing and bioanalysis techniques ; Quantum Computing Algorithms and Architecture
Authors: Laura Alonso | Michael Shevlin | Abdullah S. Alshreimi | Tyler W. Reidl | Donald J. Wink | Laura L. Anderson
Source: Chemistry - A European Journal (article, 2023-02-25)
Field: Chemistry — Organic Chemistry

Substituent and Solvent Effect Studies of <i>N</i> ‐Alkenylnitrone 4π Electrocyclizations** The roles of substituent and solvent effects in promoting the 4π electrocyclization of N-alkenylnitrones to give azetidine nitrones have been investigated by experimental examination of relative rates, activation energies, and linear free energy relationships. These transformations are synthetically important because they favor the formation of a strained heterocyclic ring with imbedded functionality and stereochemical information for versatile derivatization. Mechanistic investigations, including Hammett studies, solvent-dependent Eyring studies, and solvent isotope effects, provide insight into the steric and electronic factors that control these electrocyclizations and identify trends that can be used to advance this approach towards the rapid synthesis of complex azetidines. Substituent ; Solvent ; Chemistry ; Stereochemistry ; Organic chemistry Synthesis and Catalytic Reactions ; Synthesis of β-Lactam Compounds ; Asymmetric Synthesis and Catalysis
Authors: Swati Patel | Yogesh Patel
Source: International Journal of Scientific Research in Science and Technology (article, 2023-02-05)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Biological Activity of Metal Chelates Based On 8-Hydroxyquinoline and 1, 2, 4-Triazol The present study aims to synthesize a novel ligand namely, 5-((3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl)methyl)-8-Hydroxyquinoline (TFMTHQ) by reacting 5-chloromethyl-8-hydroxyquinoline (CMQ) hydrochloride, a versatile derivative of 8-hydroxyquinoline with 3-trifluoromethyl-1-H-1,2,4-triazole. The co-ordinate metal chelates of the ligand TFMTHQ were prepared using divalent metal ions viz., Cu2+, Co2+, Ni2+, Mn2+, Zn2+ and Cd2+ by a simple method. The ligand TFMTHQ and its all metal chelates were duly characterized for elemental content, spectral features, M: L (metal: ligand) ratio, and magnetic moment. The results of electronic spectral studies and magnetic properties indicated octahedral geometry for all the metal chelates. All the synthesized compounds were tested for antibacterial activity against gram positive and gram negative bacteria. Antifungal activity of all the samples was tested against plant pathogens such as Aspergillus Niger (AN), Botrydepladia Thiobromine (BT), Nigrospora Sp. (NS), and Fusarium Oxyporium (FO). The results showed good antimicrobial activity of all the metal chelates. 8-Hydroxyquinoline ; Chelation ; Ligand (biochemistry) ; Metal ; Chemistry ; Metal ions in aqueous solution ; Aspergillus fumigatus ; Nuclear chemistry ; Octahedral molecular geometry ; Antibacterial activity ; Inorganic chemistry ; Organic chemistry ; Bacteria Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Ranjeeta Bansala | Swagata Chatterjee
Source: International Journal of Science and Research Archive (article, 2023-10-10)
Field: Chemistry — Organic Chemistry

Antibacterial cationic polymers: A novel approach for combating bacterial infections Bacterial resistance is a growing global health problem that is impeding effective disease treatment. The emergence of multidrug-resistant bacteria threatens the viability of conventional antibiotics. Bacterial adhesion and biofilm formation are critical parameters for establishment of infection in the host. Antimicrobial cationic polymers have emerged as a promising tool for combatting bacterial infections due to their potential to inhibit bacterial adhesion, biofilm formation and growth. Cationic polymers have broad-spectrum antibacterial activity against a variety of bacteria, including strains that are resistant to antibiotics. Optimizing polymer efficacy, reducing potential toxicity, and improving stability remain important research areas. Several nanopolymers (nanoparticle conjugated polymers) naturally have antibacterial properties. They can be utilized by health care institutions to make antimicrobial coatings for surfaces or medical devices, thus lowering the risk of healthcare-associated infections. This review highlights an update on recent advances in the synthesis of cationic polymers and their formulations with minimal host side effects and maximum antibacterial efficacy. Cationic polymerization ; Biofilm ; Antimicrobial ; Antibiotics ; Bacteria ; Antibiotic resistance ; Polymer ; Antibacterial activity ; Microbiology ; Chemistry ; Nanotechnology ; Materials science ; Biology ; Organic chemistry Antimicrobial agents and applications ; Antimicrobial Peptides and Activities ; Antibiotic Use and Resistance
Authors: Ana Gómez-Bra | Lourdes Gude | M.S. Arias
Source: Bioorganic & Medicinal Chemistry (article, 2023-12-21)
Field: Chemistry — Organic Chemistry

Synthesis, structural study and antitumor activity of novel alditol-based imidazophenanthrolines (aldo-IPs) A series of 1H-imidazo [4,5-f][1,10] phenanthroline derivatives functionalized at 2-position with chiral, and conformationally flexible polyhydroxy alkyl chains derived from carbohydrates (alditol-based imidazophenanthrolines, aldo-IPs) is presented herein. These novel glycomimetics showed relevant and differential cytotoxic activity against several cultured tumor cell lines (PC3, HeLa and HT-29), dependent on the nature and stereochemistry of the polyhydroxy alkyl chain. The mannose-based aldo-IP demonstrated the higher cytotoxicity in the series, substantially better than cisplatin metallo-drug in all cell lines tested, and better than G-quadruplex ligand 360A in HeLa and HT29 cells. Cell cycle experiments and Annexin V-PI assays revealed that aldo-IPs induce apoptosis in HeLa cells. Initial study of DNA interactions by DNA FRET melting assays proved that the aldo-IPs produce only a slight thermal stabilization of DNA secondary structures, more pronounced in the case of quadruplex DNA. Viscosity titrations with CT dsDNA suggest that the compounds behave as DNA groove binders, whereas equilibrium dialysis assays showed that the compounds bind CT with K<sub>a</sub> values in the range 10<sup>4</sup>-10<sup>5</sup> M<sup>-1</sup>. The aldo-IP derivatives were obtained with synthetically useful yields through a feasible one-pot multistep process, by aerobic oxidative cyclization of 1,10-phenanthroline-5,6-diamine with a selection of unprotected aldoses using (NH<sub>4</sub>)<sub>2</sub>SO<sub>4</sub> as promoter. Chemistry ; HeLa ; Stereochemistry ; DNA ; Cytotoxicity ; Biochemistry ; In vitro Carbohydrate Chemistry and Synthesis ; Cancer therapeutics and mechanisms ; DNA and Nucleic Acid Chemistry
Authors: Dina Saleem M. Ameen
Source: Al Mustansiriyah Journal of Pharmaceutical Sciences (article, 2023-01-15)
Field: Chemistry — Organic Chemistry

Synthesis A New Bis Oxazine and Thiazine Derivatives and Study Their Biological Activities Oxazine and thiazine are heterocyclic organic compounds that have a wide range of pharmacological applications. In this study, some chalcone derivatives (1–5) were synthesized based on the reaction of an equal amount of p-substituted acetophenone and terephthalaldehyde in a basic medium. Oxazine derivatives (6-10) and thiazine derivatives (11–15) are synthesized from the reactions of chalcones (1-5) with urea and thiourea, respectively, in a basic medium. The newly synthesized compounds were identified using various physical techniques like 1H-NMR and FT-IR spectra, in addition to docking analysis for some of these derivatives. Finally, these compounds were tested for their biological activity, IC50, and % of PC3 cell line viability as markers of anticancer activity. Thiazine ; Thiourea ; Chalcone ; Acetophenone ; Chemistry ; Combinatorial chemistry ; Urea ; Biological activity ; Proton NMR ; Organic chemistry ; In vitro ; Biochemistry ; Catalysis Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Mona E. Arnold | L. J. N. Ross | Francisca de Almeida Neno Bartley | Julia Zolg | Ludwig A. Kibler | Christoph Bannwarth | Alexander Kühne
Source: ChemRxiv (preprint, 2023-06-29)
Field: Chemistry — Organic Chemistry

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals The functionalization with donor moieties can significantly increase the photoluminescence quantum yield \phi of light-emitting triarylmethyl radicals. As luminophores in light emitting diodes, such open-shell radicals can overcome the problem of spin-statistics inherent to conventional closed-shell emitters. However, so far the donor-functionalization of triarylmethyl radicals has been limited by the capricious reactivity of the triarylmethyl radical, constraining optimization of performance to empirical trial and error approaches. Here, we make use of the reliable reactivity of N-heterocyclic donors in radical mediated aromatic substitution, allowing us to systematically investigate the effect of donor strengths on the emission characteristics of triarylmethyl radicals. As a single descriptor proxy to the donor strength, we employ the ionization energy IE determined by density functional theory (DFT) calculations. A systematic bathochromic shift of the emission wavelength \lambda_max is observed for increasing donor strength, while maximum \phi values are obtained for medium-strength donors. We rationalize these effects using Marcus theory for intramolecular charge transfer, allowing us to derive design strategies and understand the effect of the donor strength on both \lambda_max and \phi. Radical ; Chemistry ; Intramolecular force ; Reactivity (psychology) ; Density functional theory ; Quantum yield ; Photochemistry ; Photoluminescence ; Computational chemistry ; Stereochemistry ; Materials science ; Fluorescence ; Physics ; Organic chemistry ; Optoelectronics ; Quantum mechanics Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research ; Luminescence and Fluorescent Materials
Authors: A. Mohammed | Ahlam M. Farhan
Source: Baghdad Science Journal (article, 2023-12-24)
Field: Chemistry — Organic Chemistry

Modification on Ciprofloxacin Moiety to Synthesize Some New Derivatives with Screening Antibacterial Activity أن إحدى اكبر مشاكل الصحة العالمية هي ظهور مقاومة الميكروبية للأدوية الشائعة لذلك هناك حاجة ملحة لمضادات جرثومية جديدة ذات نشاط أحيائي معزز .في هذا الدراسة, تم تحضير خمسة مشتقات جديدة من الكينولين A,B,C,D وEكمضادات جرثومية. تم فحص بنية المركبات المحضرة باستخدام UV light , FTIR NMR . تم استخدام طريقة الانتشار بالحفر في الطبق لاختبار الخصائص المضادة للبكتريا للمركبات المحضرة في المختبر ضد نوعين من البكتريا الموجبة (المكورة العنقودية الذهبية و المكورة العقدية المقيحة ) ونوعين من البكتريا السالبة ( الكلبسيلة الرئوية والبكتريا الاشريكية القولونية). تم استخدام عقار السبروفلوكساسين كمضاد حيوي قياسي للمقارنة مع المركبات المحضرة. تم عرض أفضل نشاط بواسطة المركب C ضد البكتريا الاشريكية القولونية مع منطقة تثبيط تتراوح من 30مم و 33مم عند 250 و500 مايكرو غرام على التوالي .بينما يحتوي المركب B في المكورة العنقودية الذهبية على منطقة تثبيط عالية تتراوح تبلغ 42مم و 47 مم عند 250 و500 مايكرو غرام على التوالي. لكن المركب D في الكلبسيلة الرئوية على منطقة تثبيط عالية تبلغ 32مم و 35مم عند 250 و 500 على التوالي . بينما المركب Aفي المكورات العقدية المقيحة تبلغ منطقة التثبيط 45مم و47مم عند 250 و 500 مايكرو غرام على التوالي . Ciprofloxacin ; Klebsiella pneumoniae ; Staphylococcus aureus ; Antimicrobial ; Agar diffusion test ; Escherichia coli ; Antibacterial activity ; Streptococcus pyogenes ; Moiety ; Chemistry ; Microbiology ; Quinolone ; Bacteria ; Antibiotics ; Combinatorial chemistry ; Stereochemistry ; Biology ; Biochemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of β-Lactam Compounds
Authors: Rosa Huerta-Servin | Deifilia Ahuatzi‐Chacón | Angélica María Salmerón-Alcocer | Sandra García-Medina | Violeta Y. Mena‐Cervantes | Raúl Hernández‐Altamirano
Source: Research Square (preprint, 2023-07-21)
Field: Materials Science — Materials Chemistry

Effect of solubility and partition coefficient on the toxicity of corrosion inhibitors used in the oil industry Abstract The present work studied the physicochemical properties, i.e., solubility and partition coefficient and toxicity level of eight corrosion inhibitors (CIs), including two commercial CIs and six CIs synthesized by green chemistry as an ecological alternative to commercial CIs. The six environmentally friendly CIs were synthesized considering the basic principles of green chemistry, under ambient temperature and pressure conditions and in the absence of solvents, with a mass reaction efficiency greater than 80% and without the generation of residues. The six environmentally friendly CIs are zwitterionic form of β-amino acid compounds, three of which have structures where the R group is 12, 16, and 18 carbon atoms (CI-R12, CI-R16, and CI-R18) with one carboxylate group and the other three of which have two carboxylate groups (CI-R12-2, CI-R16-2, and CI-R18-2). Two CIs commercially used in the oil industry, CI-IMPG2, and CI-PG12A, were also studied. The chemical structure of the CI, the temperature, and the solvent are factors that determine CI solubility; most CIs exhibit greater solubility in polar media, such as isopropanol: saline solution mixture. The partition coefficient in the aqueous phase: organic phase and mixtures with different volumetric proportions were higher for the environmentally friendly CI in an 80:20 vol% mixture. The 50% effective concentration (EC 50 ), based on stimulation of root growth of Allium cepa , was lowest for CI-IMPG2 and CI-R16-2. Solubility ; Partition coefficient ; Environmentally friendly ; Carboxylate ; Chemistry ; Solvent ; Aqueous solution ; Organic chemistry ; Corrosion Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Inorganic and Organometallic Chemistry
Authors: Csilla Klara Szepe | Arjun Kafle | Shrijana Bhattarai | Scott T. Handy | Mary B. Farone
Source: Antibiotics (article, 2023-08-26)
Field: Chemistry — Organic Chemistry

Evaluation of the Antibacterial Effect of Aurone-Derived Triazoles on Staphylococcus aureus Infections caused by antibiotic-resistant bacteria continue to pose a significant public health threat despite their overall decreasing numbers in the last two decades. One group of compounds fundamental to the search for new agents is low-cost natural products. In this study, we explored a group of newly synthesized novel aurone-derived triazole compounds to identify those with pharmaceutical potential as inhibitors of antibiotic-resistant <i>Staphylococcus aureus</i>. Using the broth microdilution method, antibacterial activities against methicillin-resistant <i>S. aureus</i> ATCC 43300 (MRSA) and methicillin-sensitive <i>S. aureus</i> ATCC 29213 (MSSA) were identified for four aurone-derived triazole compounds, AT106, AT116, AT125, and AT137, using the half-maximal inhibitory concentrations for the bacteria (IC<sub>50</sub>) and mammalian cell lines (CC<sub>50</sub>). Compounds AT125 and AT137 were identified to have pharmaceutical potential as the IC<sub>50</sub> values against MRSA were 5.412 µM and 3.870 µM, whereas the CC<sub>50</sub> values measured on HepG2 cells were 50.57 µM and 39.81 µM, respectively, resulting in selectivity indexes (SI) > 10. Compounds AT106 and AT116 were also selected for further study. IC<sub>50</sub> values for these compounds were 5.439 µM and 3.178 µM, and the CC<sub>50</sub> values were 60.33 µM and 50.87 µM, respectively; however, SI values > 10 were for MSSA only. Furthermore, none of the selected compounds showed significant hemolytic activity for human erythrocytes. We also tested the four compounds against <i>S. aureus</i> biofilms. Although AT116 and AT125 successfully disrupted MSSA biofilms, there was no measurable potency against MRSA biofilms. Checkerboard antibiotic assays to identify inhibitory mechanisms for these compounds indicated activity against bacterial cell membranes and cell walls, supporting the pharmaceutical potential for aurone-derived triazoles against antibiotic-resistant bacteria. Examining structure-activity relationships between the four compounds in this study and other aurone-derived triazoles in our library suggest that substitution with a halogen on either the salicyl ring or triazole aryl group along with triazoles having nitrile groups improves anti-Staphylococcal activity with the location of the functionality being very important. Staphylococcus aureus ; Broth microdilution ; Microbiology ; Antibiotics ; Minimum inhibitory concentration ; Potency ; Bacteria ; IC50 ; Biofilm ; Chemistry ; Methicillin-resistant Staphylococcus aureus ; Antibacterial activity ; Biology ; In vitro ; Biochemistry Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Vinod Kumar Gurjar | Dodiya Raj Mukeshbhai | K. Appala Raju | Subhash Devanshi Parekh
Source: Journal of medical pharmaceutical and allied sciences (article, 2023-08-31)
Field: Chemistry — Organic Chemistry

Design synthesis in-silico study and biological evaluation of quinoline derivatives as potential antibacterial agents The purpose of this article is to synthesize some novel quinoline-3-Carboxylic acid derivatives, analyze them, and assess their antibacterial potential. With the help of elemental analysis, IR, NMR, and mass spectral data, the synthesized derivatives were identified. Derivatives' antibacterial activity was determined using the cup and plate diffusion method. At doses of 50 μg/ml and 100 μg/ml, the substance demonstrated substantial antibacterial potential against the tested strains. To predict the pharmacokinetic properties (ADME) of these derivatives, in-silico investigations were also carried out. For the current study, the in silico Swiss ADME-assisted results were shown to be suitable for the derivation and synthesis of efficient antibacterial drugs. ADME ; In silico ; Quinoline ; Antibacterial activity ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Bacteria ; Biochemistry ; Biology ; In vitro Synthesis and biological activity ; Computational Drug Discovery Methods ; Inorganic and Organometallic Chemistry
Authors: Ingrid V. Machado | Luiz F. N. Naves | Jean M. F. Custódio | Hérika Danielle Almeida Vidal | Jaqueline E. Queiroz | Allen G. Oliver | Joyce Villa Verde Bastos Borba | Bruno J. Neves | Lucas Moreira Brito | Cláudia Pessoa | Hamilton B. Napolitano | Gilberto L. B. Aquino
Source: Biophysica (article, 2023-07-07)
Field: Chemistry — Organic Chemistry

A Structure-Guided Designed Small Molecule Is an Anticancer Agent and Inhibits the Apoptosis-Related MCL-1 Protein Cancer resistance to chemotherapy and radiation therapies presents significant challenges, necessitating the exploration of alternative approaches. Targeting specific proteins at the molecular level, particularly their active sites, holds promise in addressing this issue. We investigated the potential of 4′-methoxy-2-nitrochalcone (MNC) as an MCL-1 inhibitor, examining its chemical and structural characteristics to elucidate its biological activity and guide the selection of potential candidates. We conducted a docking study, followed by synthesis, structural characterization, theoretical calculations, and in vitro experiments to comprehensively evaluate MNC. The docking results revealed MNC’s excellent binding within the active site of MCL-1. At 50 µM, MNC demonstrated 99% inhibition of HCT116 cell proliferation, with an IC50 value of 15.18 µM after 24 h. Treatment with MNC at 30.36 and 15.18 µM resulted in reduced cell density. Notably, MNC exhibited marked cytotoxicity at concentrations of 15.58 µM and 7.79 µM, inducing high frequencies of plasma membrane rupture and apoptosis, respectively. Our findings highlight the significant biological potential of MNC as an MCL-1 inhibitor. Furthermore, we propose exploring chalcones with hydrogen bond acceptor substituents as promising candidates for studying inhibitors targeting this protein. In conclusion, our study addresses the challenge of cancer resistance by investigating MNC as an MCL-1 inhibitor. Through detailed characterization and experimental validation, we establish the efficacof MNC in inhibiting cell proliferation and inducing cytotoxic effects. These results underscore the potential of MNC as a valuable therapeutic agent and suggest the use of chalcones with hydrogen bond acceptor substituents as a basis for developing novel MCL-1 inhibitors. Cytotoxicity ; Apoptosis ; Docking (animal) ; IC50 ; Hydrogen bond ; In vitro ; Cell growth ; Chemistry ; Active site ; Small molecule ; Viability assay ; Cancer research ; Cancer cell ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Molecule ; Pharmacology ; Enzyme ; Biology ; Cancer ; Medicine ; Internal medicine Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Cell death mechanisms and regulation