jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Y. S. Rane | K.P. Baser
Source: Journal for ReAttach Therapy and Developmental Diversities (article, 2023-01-04)
Field: Chemistry — Organic Chemistry

Green Synthesis Of Benzimidazole Analogues: An Overview Green chemistry gives importance to procedures of synthesis according to its well-known 12 principles, contributing to the sustainability, energy savings, lesser toxicity of reagents, intermediates and final products, lesser damage to the environment and human health, decreasing the risk of global warming, and more rational use of natural resources and agricultural wastes. In recent years, various heterocyclic compounds have synthesized owing to the extensive varieties of their pharmacological activities. Benzimidazole is an important Pharmacophore and privileged structure in medicinal chemistry which exhibits various therapeutic activities like antiulcer, antihypertensive, analgesic, antiviral, antifungal, antibacterial, anticancer, antihistaminic, anti-diabetic and anti-inﬂammatory. Because of its medicinal potential, the processes for their synthesis have become a focus of synthetic chemists. Therefore, this review focuses at compiling the chemistry of differently substituted benzimidazoles and greener methods. &nbsp; Benzimidazole ; Combinatorial chemistry ; Biochemical engineering ; Computer science ; Chemistry ; Engineering ; Organic chemistry Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Mah Noor Zafar | William G. Pitt | Ghaleb A. Husseini
Source: Research Square (preprint, 2023-11-16)
Field: Materials Science — Biomaterials

Encapsulation and release of calcein from Herceptin- conjugated eLiposomes Calcein ; Liposome ; Conjugated system ; Nanocarriers ; Drug delivery ; Vesicle ; Chemistry ; Drug ; Phospholipid ; Biophysics ; Pharmacology ; Nanotechnology ; Materials science ; Medicine ; Biochemistry ; Membrane ; Organic chemistry ; Biology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Ultrasound and Hyperthermia Applications
Authors: Soshi Wakako | Yumiko Hori | Tomokazu Kinoshita | Takao Saiki | Xinyi Qi | Koki Hasegawa | Yoshitane Imai | Tadashi Mori | Keiichi Nakagawa | Gaku Fukuhara
Source: ChemRxiv (preprint, 2023-07-17)
Field: Materials Science — Materials Chemistry

Pressure-Responsive Polymer Chemosensors for Hydrostatic Pressure-Signal Detection: Poly-L-Lysine-Pyrene Conjugates Stimulus-responsive polymer materials are an attractive alternative to conventional supramolecular and polymer assemblies for applications in sensing, imaging, and drug-delivery systems. Herein, we synthesized a series of pyrene-labeled- and -poly-L-lysine conjugates with varying degrees of substitution (DSs). Hydrostatic pressure-UV/vis, fluorescence, excitation spectroscopies, and fluorescence lifetime measurements revealed ground-state conformers and excited-state ensembles emitting fluorescence with variable intensities. The polylysine-based chemosensors demonstrated diverse ratiometric responses to hydrostatic pressure through adjustments in polar solvents, DSs, and polymer backbones. Additionally, the fluorescence chemosensor exhibited a promising glum value of 3.2 × 10-3, indicating potential applications in chiral fluorescent materials. This study offers valuable insights for the development of smart hydrostatic pressure-responsive polymer materials. Fluorescence ; Pyrene ; Hydrostatic pressure ; Polymer ; Polylysine ; Conjugated system ; Chemistry ; Conjugate ; Photochemistry ; Combinatorial chemistry ; Materials science ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: José Muñoz-Espinoza | Germán Barriga-González
Source: Journal of the Chilean Chemical Society (article, 2023-06-01)
Field: Chemistry — Spectroscopy

ANTIOXIDANT CAPACITY OF CARBOLINE INCLUSION COMPLEXES WITH m&amp;#946;CD Y &amp;#946;CD ABSTRACT In the present study, the thermodynamic aspects and reactivity of a compound derived from Carboline (7-hydroxy-1-methyl-2,3,4,9-tetrahydro-1H-&amp;#946;carboline-3-carboxylic acid) when it forms inclusion complexes with &amp;#946;CD and m&amp;#946;CD were described. For this purpose, computational modeling and tools such as Molecular Docking for obtaining the inclusion complex, Second Order Perturbative Analysis (E2PERT) and ONIOM2 (DFT/PM6) for thermodynamic analysis, interactions and reactivity were employed. As a result, it was obtained that the inclusion complexes are viable and stable in the modeled conditions (gas phase, 1 atm and 298K), but not spontaneous. For the process to be spontaneous and viable, the solvent effect and the desolvation of the hydrophobic cavity of the cyclodextrins were considered. On the other hand, the non-covalent interactions were described from the E2PERT analysis, where Hydrogen interactions are shown as donations and acceptance of Lewis and Non-Lewis orbitals. Finally, the global and local reactivity indices show that the ligand presents antioxidant activity of the SET and HAT type in the presence of the OH · radical, increasing this tendency when the compound forms inclusion complexes. Chemistry ; Reactivity (psychology) ; Solvent ; Antioxidant ; Lewis acids and bases ; Computational chemistry ; Hydrogen bond ; Docking (animal) ; Inclusion (mineral) ; Stereochemistry ; Ligand (biochemistry) ; Atomic orbital ; Molecule ; Affinities ; Hydrogen ; Medicinal chemistry ; Organic chemistry ; Electron ; Biochemistry ; Receptor Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Inorganic and Organometallic Chemistry
Authors: Yu Wang | Cheng Bi | Yu Kawamata | Lauren N. Grant | Lacey Samp | Paul Richardson | Shasha Zhang | Kaid C. Harper | Maximilian D. Palkowitz | Aris Vasilopolous | Michael R. Collins | Martins S. Oderinde | Chet C. Tyrol | Doris Chen | Erik LaChapelle | Jennifer X. Qiao | Phil S. Baran
Source: ChemRxiv (preprint, 2023-09-18)
Field: Chemistry — Organic Chemistry

Introducing N-X Anomeric Amides: Powerful Electrophilic Halogenation Reagents Electrophilic halogenation is a widely-used tool employed by medicinal chemists to either pre-functionalize molecules for further diversity or incorporate a halogen atom in drugs or drug-like compounds to solve metabolic problems or modulate off-target effects. Current methods to increase the power of halogenation rely either on the invention of new reagents or activating commercially available reagents with various additives such as Lewis/Brønsted acids, Lewis bases and hydrogen bonding activators. There is a high demand for new reagents that can halogenate otherwise unreactive compounds under mild conditions. Herein we report the invention a new class of powerful halogenating reagents based on anomeric amides, taking advantage of the energy stored in the pyramidalized nitrogen of N-X anomeric amides as a driving force. These robust halogenating methods are compatible with a variety of functional groups and heterocycles, as exemplified on over 50 compounds (including 13 gram-scale examples and 1 flow chemistry scale-up). Their high halogenating prowess is also demonstrated in other reactivity contexts. A DFT computational study supports the defining role of the anomeric amide motif. Halogenation ; Chemistry ; Electrophile ; Reagent ; Amide ; Anomer ; Combinatorial chemistry ; Halogen ; Lewis acids and bases ; Organic chemistry ; Synthon ; Reactivity (psychology) ; Alkyl ; Catalysis Advanced Synthetic Organic Chemistry ; Synthesis and Catalytic Reactions ; Vanadium and Halogenation Chemistry
Authors: Yang Liu | Hongzhi Hu | Huanhuan Qi | Meixia Lv | Zunqi Liu
Source: Molecules (article, 2023-11-14)
Field: Chemistry — Spectroscopy

The Synthesis, Structure, and Dielectric Properties of a One-Dimensional Hydrogen-Bonded DL-α-Phenylglycine Supramolecular Crown-Ether-Based Inclusion Compound A novel hydrogen-bonded supramolecular crown-ether-based inclusion compound, [(DL-α-Phenylglycine)(18-crown-6)]<sup>+</sup>[(CoCl<sub>4</sub>)<sub>0.5</sub>]<sup>-</sup>(<b>1</b>), was obtained via evaporation in a methanolic solution at room temperature using DL-α-phenylglycine, 18-crown-6, cobalt chloride (CoCl<sub>2</sub>), and hydrochloric acid. Its structure, thermal properties, and electrical properties were characterized via elemental analysis, single-crystal X-ray diffraction, variable-temperature infrared spectroscopy, thermogravimetric analysis, differential scanning calorimetry, and variable temperature-variable frequency dielectric constant testing. The compound was a monoclinic crystal system in the <i>C</i><sub>2</sub> space group at low temperature (100 K) and room temperature (293 K). Analysis of the single crystal structure showed that [(CoCl<sub>4</sub>)<sub>0.5</sub>]<sup>-</sup> presented an edge-sharing ditetrahedral structure in the disordered state, while the protonated DL-α-phenylglycine molecule in the disordered state and intramolecular hydroxyl group (-OH) underwent dynamic rocking, causing a significant stretching motion of the O-H···Cl-type one-dimensional hydrogen bond chain. This resulted in dielectric anomalies in the three axes of the crystal, thus showing significant dielectric anisotropy. Chemistry ; Crystallography ; Monoclinic crystal system ; Differential scanning calorimetry ; Hydrogen bond ; Thermogravimetric analysis ; Dielectric ; Crown ether ; Supramolecular chemistry ; Molecule ; Dielectric spectroscopy ; Crystal structure ; Physical chemistry ; Materials science ; Organic chemistry ; Ion Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Nonlinear Optical Materials Research
Authors: Yu‐Ping He | Rui Quan | Xing‐Zi Li | Jieping Zhu | Hua Wu
Source: Angewandte Chemie (article, 2023-03-04)
Field: Chemistry — Organic Chemistry

Asymmetric Construction of α,α‐Disubstituted Piperazinones Enabled by Benzilic Amide Rearrangement Abstract An unprecedent asymmetric catalytic benzilic amide rearrangement for the synthesis of α,α‐disubstituted piperazinones is reported. The reaction proceeds via a domino [4+1] imidazolidination/formal 1,2‐nitrogen shift/1,2‐aryl or alkyl migration sequence, employing readily available vicinal tricarbonyl compounds and 1,2‐diamines as starting materials. This approach provides an efficient access to chiral C3‐disubsituted piperazin‐2‐ones with high enantiocontrol, which are exceedingly difficult to access from the existing synthetic methodologies. The observed enantioselectivity was proposed to be controlled by dynamic kinetic resolution in the 1,2‐aryl/alkyl migration step. The resulting densely functionalized products are versatile building blocks to bioactive natural products, drug molecules and their analogues. Vicinal ; Chemistry ; Amide ; Alkyl ; Kinetic resolution ; Combinatorial chemistry ; Aryl ; Domino ; Molecule ; Enantioselective synthesis ; Catalysis ; Stereochemistry ; Organic chemistry Asymmetric Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Microbial Natural Products and Biosynthesis
Authors: Soumya Narayana | Mohammed Gulzar Ahmed | Arfa Nasrine
Source: International Journal of Applied Pharmaceutics (article, 2023-07-07)
Field: Materials Science — Biomaterials

DEVELOPMENT OF NANO IN SITU GELS OF BEVACIZUMAB FOR THE TREATMENT OF OCULAR ANGIOGENESIS: IN VITRO ASSESSMENT OF ANTI-ANGIOGENESIS ACTIVITY AND MOLECULAR DOCKING ANALYSIS Objective: The present investigation aims to develop nano in situ gels of bevacizumab and evaluate their safety and efficacy. Methods: Nanoparticles were designed using the desolvation and double emulsion solvent evaporation technique. The hen’s egg test: chorioallantoic membrane (HET-CAM) assay was adopted to evaluate the anti-angiogenesis and irritancy potential of prepared nano in situ gel. Computational docking study carried out using glide module of Schrodinger software. Results: The FT-IR study showed no interaction between the components. The drug-loaded nanoparticle showed particle size in the range of 369±5.3 to 410±3.5, followed by PDI 0.41±0.1 to 0.73±0.1, and ζ–Potential-13±2.3 to-9±3.4. The entrapment efficiency of nanoparticles was found in between the range of 72.35±1.4 to 87.22±1.1, followed by loading efficiency of 8.81±0.3 to 12.78±0.7. The FE-SEM studies resulted in an irregular pattern of aggregated particles. The spherical shape of the particles was confirmed through the HR-TEM study. The nano in situ gel exhibited pH in the range of 7.2±0.2 to 7.3±0.1 followed by a viscosity of 325.2±8.7 to 498.7±5.8 mPa. s. CAM assays revealed the safety and anti-angiogenesis activity of the developed formulation. All different concentrations of in situ gels of bevacizumab showed a significant anti-angiogenic effect. The outcome of the molecular docking study revealed the well-binding capacity of bevacizumab with vascular endothelial growth factor (-7.325) and human serum albumin (-5.620) residues. Conclusion: The above outcomes improved our perception regarding the anti-angiogenic activity and safety of nano-in situ gels of bevacizumab. Overall, these findings denoted that implementing the current idea in the therapy of ocular angiogenesis might be a promising platform for better treatment. Angiogenesis ; In situ ; Chemistry ; Docking (animal) ; Nanoparticle ; In vitro ; Chorioallantoic membrane ; Bevacizumab ; Particle size ; Chromatography ; Biophysics ; Nanotechnology ; Materials science ; Biochemistry ; Surgery ; Organic chemistry ; Biology ; Medicine ; Cancer research Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment ; Graphene and Nanomaterials Applications
Authors: Fahika Nazeerulla
Source: Innovare Journal of Medical Sciences (article, 2023-01-16)
Field: Chemistry — Organic Chemistry

MOLECULAR DOCKING AND INTERACTION OF COUMARIN DERIVATIVES AS INHIBITORS OF GROWTH FACTOR RECEPTORS Objective: Cancer is the largest cause of mortality in the globe, accounting for over 10 million deaths in 2020, or roughly one in every six. Because growth factor receptors are involved in the pathophysiology of the disease in several ways, human epidermal growth factors (HER-2 and HER-3) and vascular endothelial growth factor receptors (VEGFR-2 and VEGFR-3) might be as considered therapeutic targets. Coumarins and derivatives were chosen for this study to investigate their pharmacological characteristics and therapeutic effect against the targeted proteins implicated in the pathogenesis of different cancers. Methods: In this work, 50 coumarins and their derivatives were chosen to assess their binding affinity with the targeted proteins (HER-2, HER-3, VEGFR-2, and VEGFR-3). PyRx, a virtual tool, was utilized to perform molecular docking. The investigation was carried out computationally, with data and molecular structures of the phytocompounds and proteins derived from Indian medicinal plants, phytochemistry, and therapeutics, as well as PubChem. The protein structure was validated using a variety of tools, including Protein Data Bank sum generate and BIOVIA discovery studio software. The pharmacological assessment of the ligands was carried out using ADMET filters. Results: According to the results of molecular docking, the ligands Glycycoumarin, Mutisifurocoumarin, Thunberginol A, Pervilleanine, Licocoumarin A, and Murrayacoumarin C had the lowest binding affinity toward the four targeted proteins. Conclusion: Since these compounds are effective against the growth factor receptors implicated in cancer pathogenesis, they could be a suitable candidate for cancer management and suppression. However, in vitro research is still required to support these findings. PubChem ; Docking (animal) ; Receptor ; Virtual screening ; Computational biology ; Epidermal growth factor receptor ; Growth factor receptor ; Pharmacology ; Biology ; Bioinformatics ; Biochemistry ; Medicine ; Drug discovery Synthesis and biological activity
Authors: Walker BL
Source: Medicinal & Analytical Chemistry International (article, 2023-09-08)
Field: Chemistry — Inorganic Chemistry

Selected Examples of the Metal-Free Synthesis of Allenes (2017 – 2023) Although metal catalysts are widely used in chemical reactions, there are certain limitations and concerns associated with their use in medicinal chemistry. Many of the metal catalysts used in pharmaceutical production can remain in the final product and be toxic to human health. These impurities might not be easily removed and could negatively impact the quality of the final product. Metal catalysis can also require harsh conditions, such as high temperature and pressure, which can lead to the degradation of sensitive compounds. Furthermore, metal catalysts are from finite resources and their use can have significant environmental impacts. While metal catalysts have their place in organic synthesis, especially in industries outside of pharmaceuticals, the stringent requirements for safety and purity make them less than ideal. This minireview explores some of the latest metal-free methods for the preparation of the highly versatile fictional group, allenes. The methods described within are suitable metal free methods to prepare cumulated dienes which could be used in the production of complex therapeutics. Environmental chemistry ; Chemistry ; Environmental science Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Click Chemistry and Applications
Authors: Gajanand Sharma | Richa Sharma | Richa Saxena | Ekadashi Rajni | Vedprakash Mamoria
Source: Biomeditsinskaya Khimiya (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Pharmacological importance of novel spiro derivatives against human pathogenic fungi Human mycoses have become a threat to health world-wide. Unfortunately there are only a limited number of antimycotic drugs in use. In the present study, antifungal activity of earlier synthesized spiro-1,4-dihydropyridines (1,4-DHPs) was investigated. The antifungal activity of spiro-1,4-DHPs compounds were screened against Aspergillus flavus, A. fumigatus, and Candida albicans by using Disc Diffusion and Modified Microdilution method. Among six spiro-1,4-DHPs compounds tested all of them showed stronger antifungal activity possibly through inhibiting the synthesis of chitin in cell wall against A. flavus, A. fumigatus, and C. albicans as compared to fluconazole, a standard antifungal drug. The combination of compounds showed that the synthesized compounds had synergistic, additive effects as compared to currently used drugs as an antifungal agent. These results indicated that these designed compounds were potential chitin synthase inhibitors and had excellent antimycotic activity for the treatment of fungal infections. Aspergillus fumigatus ; Candida albicans ; Aspergillus flavus ; DHPS ; Broth microdilution ; Fluconazole ; Microbiology ; Antifungal ; Chemistry ; Chitin ; Antimicrobial ; Pharmacology ; Biology ; Biochemistry ; Minimum inhibitory concentration ; Chitosan ; Immunology Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Bo Yang | Suqiong Yan | Shirong Ban | Yuan Zhang | Hui Ma | Fanda Feng | Wei Huang
Source: ChemRxiv (preprint, 2023-12-01)
Field: Materials Science — Materials Chemistry

Janus SEGPHOS: Integrating Persistent Photogenic Radicaloids with Multiple Circularly Polarized Doublet Radiance and Long-persistent Triplet Phosphorescence Organic phosphors integrating circularly polarized persistent luminescence (CPPL) across the visible range are prevalent for applications in optical information encryption, bioimaging, and 3D display, but the pursuit of color-tunable CPPL in a single-component organics remains a formidable task. Herein, via in-suit photo-implanting radical ion-pairs into axial chiral crystals, we present and elucidate an unprecedented double-module decay strategy to achieve a colorful CPPL through a combination of stable triplet emission from neutral diphosphine and doublet radiance from photogenic radicals in an exclusive crystalline framework. Owing to the photoactivation-dependent doublet radiance component and an inherent triplet phosphorescence in the asymmetric environment, the CPL vision can be regulated by altering the photoactivation and observation time window, allowing colorful glow tuning from blue and orange to delayed green emission. Mechanism studies reveal that this asymmetric electron migration environment and hybrid n-π*, π-π* instincts serve an afterglow and radical radiance at ambient conditions. Moreover, we demonstrate the applications of colorful CPPL for displays and encryptions via manipulation of both excitation and observation time. Phosphorescence ; Radiance ; Afterglow ; Photochemistry ; Luminescence ; Persistent luminescence ; Materials science ; Phosphor ; Optoelectronics ; Fluorescence ; Chemistry ; Optics ; Physics ; Astrophysics Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Radical Photochemical Reactions
Authors: Iryna Ivanchuk
Source: Medical and Clinical Chemistry (article, 2023-10-27)
Field: Chemistry — Organic Chemistry

RESTORING REDOX HOMEOSTASIS IN BRAIN AND COLON TISSUES IN A DMH-INDUCED COLON ADENOCARCINOMA MODEL THROUGH THE APPLICATION OF METAL NANOPARTICLES COMPOSITION Introduction. The process of free radical oxidation that prevails over the body's antioxidant defense system leads to the acceleration of cancer progression. Metal nanoparticles (NPs) have become a central focus of contemporary discussions within the field of oncology. The application of metal nanoparticles to balance redox homeostasis is currently a highly prominent topic in modern scientific research in oncology.&#x0D; The aim of the study – to explore the potential benefits of Au/Ag/Fe NPs usage as a novel intervention for the correction of redox imbalance and restoring of antioxidant system functioning, particularly in the context of DMH-induced colon adenocarcinoma.&#x0D; Research Methods. The study was performed on 125 outbred white male rats. Animals were divided into groups: I – control intact group (35 individuals); II – experimental group (70 individuals) with N,N-dimethylhydrazine hydrochloride administration once a week for 30 weeks; ІІІ – an experimental group (20 animals) with daily intragastric administration of Au/Ag/Fe NPs for 21 days. To evaluate oxidative stress manifestations in brain and colon tissues, the concentration of TBARS, diene (DC), and triene conjugates (TC), Schiff base (OSH) was determined. The activity of the antioxidant system was evaluated by catalase (CAT), superoxide dismutase (SOD), glutathione reductase (GR), glutathione peroxidase (GPx), and reduced glutathione (GSH). &#x0D; Results and Discussion. This article demonstrates the multifaceted relationship between development of oxidative stress and carcinogenesis, highlighting its significance in cancer progression prognosis. It was confirmed that DMG-induced colon adenocarcinoma in situ leads to an increase in levels of oxidative stress markers and a decrease in the activity of antioxidant factors. In addition, it was verified that Au/Ag/Fe NPs use caused a decrease in the concentration of TBARS, diene, triene conjugates, and Schiff bases. These led to the reduction of manifestations of oxidative stress and restoration of enzymes of the antioxidant system and its biological mediators of a non-enzymatic nature. The activities of catalase, superoxide dismutase, glutathione peroxidase, and the concentrations of reduced glutathione were restored to control indicators.&#x0D; Conclusion. The use of Au/Ag/Fe NPs leads to the restoration of the redox homeostasis, improving the antioxidant system in terms of induced adenocarcinoma of the large intestine. Oxidative stress ; Glutathione peroxidase ; Glutathione reductase ; Antioxidant ; Context (archaeology) ; Glutathione ; Chemistry ; Superoxide dismutase ; Colorectal cancer ; Aberrant crypt foci ; Internal medicine ; Biochemistry ; Pharmacology ; Medicine ; Endocrinology ; Cancer ; Biology ; Enzyme Free Radicals and Antioxidants ; Air Quality and Health Impacts ; Biochemical effects in animals