jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ichrak Souii | M.A.K. Sanhoury | Javier Vicario | Xabier Jiménez-Aberásturi | Mohamed Lotfi Efrit | Hedi M’rabet | Jesús M. de los Santos
Source: Molecules (article, 2023-06-09)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of a New Series of Bis(allylic-α-aminophosphonates) under Mild Reaction Conditions Several bis(α-aminophosphonates) have been conveniently prepared in good yields using a straightforward multicomponent Kabachnik-Fields reaction between ethane 1,2-diamine or propane 1,3-diamine, diethylphosphite and aldehydes under catalyst-free conditions. The nucleophilic substitution reaction of bis(α-aminophosphonates) prepared and ethyl (2-bromomethyl)acrylate under mild reaction conditions afforded an original synthetic approach to a new series of bis(allylic-α-aminophosphonates). Allylic rearrangement ; Chemistry ; Nucleophilic substitution ; Diamine ; Catalysis ; Propane ; Substitution reaction ; Acrylate ; Organic chemistry ; Amination ; Reaction conditions ; Medicinal chemistry Organophosphorus compounds synthesis ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Click Chemistry and Applications
Authors: R. M. Mhetre | Rupali V. Waghmode | Sandhya S. Khyamgonde | Rohit S. Nilee | Vijaysinh U. Sable | Rahul I. Jadhav
Source: International Journal of Science and Research Archive (article, 2023-12-18)
Field: Materials Science — Biomaterials

Liposome: An advanced pharmaceutical carrier in novel drug delivery system This comprehensive review delves into the dynamic landscape of liposomal drug delivery systems, illuminating their structural intricacies, mechanisms, and multifaceted applications. Beginning with an exploration of the fundamental principles of liposomes, we navigate through their diverse types, encapsulation techniques, and evolving methodologies. The advantages of liposomal drug delivery, from enhanced bioavailability to targeted interventions and reduced side effects, emerge as pivotal themes. The synthesis of experimental and clinical evidence provides a nuanced understanding of challenges and potential innovations, setting the stage for a detailed exploration of liposomes' applications in various therapeutic domains. As we peer into the future, the review unravels the transformative implications of liposomal drug delivery for personalized medicine, chronic disease management, and advancements in cancer therapeutics. The integration of nanotechnology, the advent of smart liposomes, and regulatory considerations add layers to the narrative, offering a holistic perspective on how liposomal drug delivery systems are shaping the future of pharmacy. Drug delivery ; Liposome ; Nanotechnology ; Medicine ; Engineering ethics ; Computer science ; Engineering ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Drug Solubulity and Delivery Systems
Authors: Ran Shi | Xiangmin Wang | Xuesi Zhang | Sen Chen | Zu‐Li Wang | Huijing Qi | Xin‐Ming Xu
Source: Molecules (article, 2023-02-02)
Field: Chemistry — Organic Chemistry

Acid/Base-Steered Cascade Cyclization: An Efficient One-Pot Access to Diverse Isobenzofuranone and Isoindolobenzoxazinone Derivatives We herein report the acid/base-steered two distinct reaction pathways of 2-acylbenzoic acids with isatoic anhydrides. In the presence of Na<sub>2</sub>CO<sub>3</sub>, the cascade process consists of the cyclization of 2-acetylbenzoic acid and nucleophilic ring-opening reaction of isatoic anhydride to furnish isobenzofuranone derivatives with high efficiency. However, <i>p</i>-toluenesulfonic acid can promote the product isobenzofuranones to undergo sequential intramolecular rearrangment, nucleophilic addition and cyclization reaction to produce diverse isoindolobenzoxazinones in good yields. The synthetic utility of this method was further demonstrated by the gram-scale preparation of the desired products and the facile transformations of the resulting products. Chemistry ; Nucleophile ; Combinatorial chemistry ; Intramolecular force ; Cascade ; Cascade reaction ; Base (topology) ; Organic chemistry ; Ring (chemistry) ; Nucleophilic addition ; Reaction conditions ; Catalysis ; Mathematics Quinazolinone synthesis and applications ; Synthesis and pharmacology of benzodiazepine derivatives ; Cancer therapeutics and mechanisms
Authors: Pratibha Sharma | Pragati Parashar | Debasree Ghosh | Deepika Yadav | Pooja Rawat | Sudip Majumder
Source: ChemistrySelect (review, 2023-12-15)
Field: Chemistry — Organic Chemistry

A Review on Microwave Assisted Synthesis of Transition Metal Oxides and their Potent Application as Supercapacitors Abstract Preparation of transition metal oxides and mixed metal oxides via a microwave‐assisted method that permits processes to be completed in a quicker reaction time with the formation of homogenous and well‐dispersed nanoparticles. Recently, due to the environmentally friendly nature of this technique, it has become an important approach to green chemistry. The major advantage of microwave‐assisted synthesis includes clean, fast, efficient, less time‐consuming, highly accelerated rate, high yield, and an economic method. In this review, we have discussed the process of microwave synthesis and also compared this with other synthetic methods. A discussion of transition metal oxides in groups was performed where we have discussed their synthetic route and reaction conditions along with the effect on morphology and other properties. Additionally, the application of transition metal oxides as supercapacitors was also discussed. Since then, researchers have gained a lot of interest in transition metal oxides as energy storage devices due to their low‐cost, energy efficient, long cycle life, and improved electrical, thermal, and chemical stability, variable oxidation states and excellent redox properties. However, they cannot meet the need for high‐performance energy devices due to their low conductivity. Environmentally friendly ; Materials science ; Supercapacitor ; Transition metal ; Microwave ; Nanotechnology ; Yield (engineering) ; Metal ; Energy storage ; Oxide ; Nanoparticle ; Chemical engineering ; Electrochemistry ; Chemistry ; Catalysis ; Electrode ; Computer science ; Metallurgy ; Organic chemistry Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Supercapacitor Materials and Fabrication
Authors: Chengjian Li | Chunyan Lv | Mi Ouyang | Yujian Zhang
Source: ChemPhysChem (review, 2023-04-12)
Field: Materials Science — Materials Chemistry

Near‐infrared Piezochromic Materials at High Pressure The study of piezochromic materials (PCMs) has become an attractive field and numerous scholars have reported various material structures and phenomena. PCMs incorporating near-infrared (NIR) emission have led to a broader range of applications due to the strong penetration and interference resistance of longer wavelength light sources. However, NIR PCMs are still rare due to difficulties in tuning molecular configuration, conformation and stacking structure. In this review, organic compounds are classified according to their types and structures, and recent advances in NIR PCMs are comprehensively summarized and described. The various factors affecting the piezochromic properties from the perspective of the compound structure are shown. The effects of pressure on the photophysical changes of different compounds are discussed. It is expected to provide ideas for subsequent NIR PCMs, from structural design to predicting their photophysical properties under pressure. Stacking ; Materials science ; Near-infrared spectroscopy ; Nanotechnology ; Infrared ; Optical materials ; Optoelectronics ; Chemistry ; Optics ; Organic chemistry Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Perovskite Materials and Applications
Authors: Shuyi Yuan | Lei Zhao | Fangqin Wang | Lilan Tan | Datong Wu
Source: Journal of Separation Science (review, 2023-07-21)
Field: Chemistry — Organic Chemistry

Recent advances of optically active helical polymers as adsorbents and chiral stationary phases for chiral resolution Chiral resolution is very important and still a big challenge due to different biological activity and same physicochemical property of one pair (R)- and (S)-isomer. There is no doubt that chiral selectors are essentially needed for chiral resolution, which can stereoselectively interact with a pair of isomers. To date, a large amount of optically active helical polymers as chiral selectors have been synthesized via two strategies. First, the target helical polymers are derived from natural polysaccharide such as cellulose and amylose. Second, they can be synthesized by polymerization of chiral monomers. Alternatively, an achiral polymer is prepared first followed by static or dynamic chiral induction. Furthermore, a part of them is harnessed as chiral stationary phases for chromatographic chiral separation and as chiral adsorbents for enantioselective adsorption/crystallization, resulting in good enantioseparation efficiency. In summary, the present review will focus on recent progress of the polymers with optical activity for chiral resolution, especially the literature published in the past 10 years. In addition, development prospects and future challenges of optically active helical polymers will be discussed in detail. Polymer ; Enantioselective synthesis ; Chiral resolution ; Resolution (logic) ; Adsorption ; Materials science ; Polymerization ; Enantiomer ; Chiral stationary phase ; Optically active ; Chirality (physics) ; Chiral column chromatography ; Monomer ; Combinatorial chemistry ; Chemistry ; Cellulose ; Organic chemistry ; Chiral symmetry breaking ; Physics ; Catalysis Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes ; DNA and Nucleic Acid Chemistry
Authors: Mary Ashley Rimmer | Nathaniel Twarog | Yong Li | Anang A. Shelat | Zoran Ranković | Lei Yang
Source: SLAS TECHNOLOGY (article, 2023-11-02)
Field: Chemistry — Spectroscopy

A high-throughput quality control method for assessing the serial dilution performance of dose–response plates with acoustic ejection mass spectrometry This study aimed to develop a streamlined method for evaluating the dilution ratio of drug dose-response plates created by automated liquid handlers in the early stages of drug discovery. The quantitative techniques commonly used for this purpose have restrictions due to their limited linear dynamic range and inaccuracies in assessing serial dilution performance. To address this challenge, we describe a method based on acoustic ejection mass spectrometry (AEMS). The method involves using standard compounds and an internal standard to evaluate each dilution point in quality control (QC) plates. The samples are transferred to a chromatography-free tandem mass spectrometry system through an acoustic source, enabling the analysis of one sample per three seconds from a microtiter plate. This approach provides precise, accurate, label-free, and rapid data acquisition to support high-throughput screening efforts. Throughput ; Quality (philosophy) ; Mass spectrometry ; Dilution ; Isotope dilution ; Chromatography ; Computer science ; Chemistry ; Physics ; Telecommunications Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Renate Griffith | John B. Bremner
Source: Molecules (article, 2023-02-08)
Field: Chemistry — Organic Chemistry

Computational Evaluation of N-Based Transannular Interactions in Some Model Fused Medium-Sized Heterocyclic Systems and Implications for Drug Design As part of a project on fused medium-sized ring systems as potential drugs, we have previously demonstrated the usefulness of Density Functional Theory (DFT) to evaluate amine nitrogen-based transannular interactions across the central 10-membered ring in the bioactive dibenzazecine alkaloid, protopine. A range of related hypothetical systems have been investigated, together with transannular interactions involving ring-embedded imino or azo group nitrogens and atoms or groups (Y) across the ring. Electrostatic potential energies mapped onto electron density surfaces in the different ring conformations were evaluated in order to characterise these conformations. Unexpectedly, the presence of sp<sup>2</sup> hybridised nitrogen atoms in the medium-sized rings did not influence the conformations appreciably. The strength and type of the N<sup>…</sup>Y interactions are determined primarily by the nature of Y. This is also the case when the substituent on the interacting nitrogen is varied from CH<sub>3</sub> (protopine) to H or OH. With Y = BOH, very strong interactions were observed in protopine analogues, as well as in rings incorporating imino or azo groups. Strong to moderate interactions were observed with Y = CS, CO and SO in all ring systems. Weaker interactions were observed with Y = S, O and weaker ones again with an sp<sup>3</sup> hybridised carbon (Y = CH<sub>2</sub>). The transannular interactions can influence conformational preferencing and shape and change electron distributions at key sites, which theoretically could modify properties of the molecules while providing new or enhanced sites for biological target interactions, such as the H or OH substituent. The prediction of new strong transannular interaction types such as with Y = BOH and CS should be helpful in informing priorities for synthesis and other experimental studies. Chemistry ; Substituent ; Ring (chemistry) ; Protopine ; Density functional theory ; Amine gas treating ; Computational chemistry ; Nitrogen ; Molecule ; Stereochemistry ; Crystallography ; Alkaloid ; Organic chemistry Synthesis and Biological Evaluation ; Phenothiazines and Benzothiazines Synthesis and Activities ; Chemical Synthesis and Analysis
Authors: Akhilesh Kumar | Praveen Singh | Ranjeet Kumar | Priyanka Yadav | Amit K. Jaiswal | Ashish K. Tewari
Source: ChemistrySelect (article, 2023-02-01)
Field: Chemistry — Organic Chemistry

An Experimental and Theoretical Study of the Conformational Stability of Triazinone Fleximers: Quantitative Analysis for Intermolecular Interactions Abstract Synthesis and characterization of triazinone based propylene linked phthalimide and benzimidazole have been carried out for conformational analysis and the study of their quantitative intermolecular interactions. The conformational analyses have been calculated by X‐ray crystallography in the solid state and theoretical calculations in the gaseous state. From the crystal structure and theoretical calculations we have found that all compounds are stable in the folded conformation. These stable conformations are stabilized by different intra and intermolecular interactions, such as C−H⋯O, C−H⋯N, C−H⋯π and π⋯π. Quantitative intermolecular interactions and interactions energy calculations of both compounds have been carried out by Hirshfeld surface analysis. Intermolecular force ; Phthalimide ; Chemistry ; Crystallography ; Computational chemistry ; Intermolecular interaction ; Crystal structure ; Benzimidazole ; Molecule ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Structural and Chemical Analysis of Organic and Inorganic Compounds ; Synthesis of heterocyclic compounds
Authors: Zeyana M. Al‐Dahmani | Mojgan Hadian | Angel J. Ruiz‐Moreno | Sabogal‐Guaqueta Angelica Maria | Fernando de Assis Batista | Ran Zhang | Yang Luo | Afsaneh Sadremomtaz | Robin van der Straat | Mette Spoor | Amalia M. Dolga | Frank J. Dekker | Alexander Dömling S S | Harry van Goor | Matthew R. Groves
Source: Protein Science (article, 2023-10-06)
Field: Chemistry — Organic Chemistry

Identification and characterization of a small molecule that activates thiosulfate sulfurtransferase and stimulates mitochondrial respiration The enzyme Thiosulfate sulfurtransferase (TST, EC 2.8.1.1), is a positive genetic predictor of diabetes type 2 and obesity. As increased TST activity protects against the development of diabetic symptoms in mice, an activating compound for TST may provide therapeutic benefits in diabetes and obesity. We identified a small molecule activator of human TST through screening of an inhouse small molecule library. Kinetic studies in vitro suggest that two distinct isomers of the compound are required for full activation as well as an allosteric mode of activation. Additionally, we studied the effect of TST protein and the activator on TST activity through mitochondrial respiration. Molecular docking and molecular dynamics (MD) approaches supports an allosteric site for the binding of the activator, which is supported by the lack of activation in the Escherichia coli. mercaptopyruvate sulfurtransferase. Finally, we show that increasing TST activity in isolated mitochondria increases mitochondrial oxygen consumption. Sulfurtransferase ; Respiration ; Identification (biology) ; Chemistry ; Molecule ; Biochemistry ; Mitochondrion ; Biophysics ; Cell biology ; Biology ; Enzyme ; Botany Sulfur-Based Synthesis Techniques ; Genomics, phytochemicals, and oxidative stress ; Nitrogen and Sulfur Effects on Brassica
Authors: John M. Herbert
Source: ChemRxiv (preprint, 2023-09-01)
Field: Chemistry — Electrochemistry

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory Time-dependent density functional theory (TD-DFT) is the most widely-used electronic structure method for excited states, due to a favorable combination of low cost and (in many contexts) semi-quantitative accuracy. This Perspective describes various ways in which excited states from TD-DFT calculations can be visualized and analyzed, both qualitatively and quantitatively. This includes not just orbitals and densities but also well-defined statistical measures of electron-hole separation and of Frenkel-type exciton delocalization. Emphasis is placed on mathematical connections between methods that have often been discussed separately. Particular attention is paid to charge-transfer diagnostics, which provide indicators to diagnose when TD-DFT may not be trustworthy due to its categorical failure to describe long-range electron transfer. Measures of exciton size and charge separation that are directly connected to the underlying transition density are recommended over more ad hoc metrics for quantifying charge-transfer character. Excited state ; Delocalized electron ; Exciton ; Density functional theory ; Atomic orbital ; Categorical variable ; Charge (physics) ; Statistical physics ; Electron ; Physics ; Atomic physics ; Computer science ; Quantum mechanics ; Machine learning Electrochemical Analysis and Applications ; Molecular Junctions and Nanostructures ; Photochemistry and Electron Transfer Studies
Authors: Yujia Liu | Liuzhong Yuan | Jiaxiang Guo | Wenting Sun | Yue Wang | Chuandong Dou
Source: Angewandte Chemie (article, 2023-06-24)
Field: Chemistry — Organic Chemistry

Photonic Modulation Enabled by Controlling the Edge Structures of Boron‐Doped Molecular Carbons Abstract Control over topological edges of molecular carbons (MCs) is of importance for achieving diverse molecular topologies and desirable physical properties. However, it remains very challenging for heteroatom‐doped MCs due to the synthetic difficulty. Herein, we report control over the edge structures of boron‐doped MCs (BMCs) via the sequential cyclization strategy. Three BMC molecules that feature the C 56 B 2 or C 84 B 2 polycyclic π‐skeletons with selective cove/fjord or cove/bay edges, respectively, were synthesized through the rational combination of Mallory photoreaction and Scholl reaction. We not only obtain the largest boron‐doped π‐system reported so far, but also disclose that fine control of their edges and length greatly affects electronic structures and thereby photonic properties of BMCs, such as tunable aromaticity, decreased band gaps, as well as redshifted absorptions and fluorescence. Remarkably, the C 56 B 2 molecule exhibits stimulated emission behavior and amplified spontaneous emission property, both of which have never been reported for pristine boron‐doped π‐systems, thus demonstrating the potential of BMCs as optical gain materials for laser cavities. Heteroatom ; Boron ; Doping ; Molecule ; Photonics ; Materials science ; Photochemistry ; Cove ; Nanotechnology ; Topology (electrical circuits) ; Chemistry ; Optoelectronics ; Organic chemistry ; Ring (chemistry) Fullerene Chemistry and Applications ; Synthesis and Properties of Aromatic Compounds ; Graphene research and applications
Authors: Marta Splandesci | Martyna Z. Wróbel | Izabela D. Madura | Maciej Dawidowski
Source: Molecular Diversity (article, 2023-12-17)
Field: Chemistry — Organic Chemistry

Ugi 5-center-4-component reaction of α-amino aldehydes and its application in synthesis of 2-oxopiperazines A synthetic route leading to densely functionalized 2-oxopiperazines is presented. The strategy employs a 5-center-4-component variant of Ugi multicomponent reaction followed by a deprotection/cyclization sequence. N-Boc-α-amino aldehydes were used for the first time as carbonyl components in a key Ugi 5-center-4-component reaction (U-5C-4CR). It is shown that the presented synthetic route can lead to rigid, heterocyclic scaffolds, as demonstrated by the synthesis of tetrahydro-2H-pyrazino[1,2-a]pyrazine-3,6,9(4H)-trione β-turn mimetic and derivatives of 1,6-dioxooctahydropyrrolo[1,2-a]pyrazine and 3,8-dioxohexahydro-3H-oxazolo[3,4-a]pyrazine. Pyrazine ; Ugi reaction ; Chemistry ; Component (thermodynamics) ; Combinatorial chemistry ; Photosynthetic reaction centre ; Sequence (biology) ; Stereochemistry ; Reaction conditions ; Organic chemistry ; Isocyanide ; Catalysis Multicomponent Synthesis of Heterocycles ; Chemical Synthesis and Analysis ; Synthetic Organic Chemistry Methods
Authors: Medha M Hegde | K. Lakshman
Source: International Journal of Herbal Medicine (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Phyto-pharmacological review of genus manilkara Manilkra is a pantropical genus in the family Sapotaceae. Many species from this genus are economically important and yield quality timber, edible fruits and useful latex. The plants from Manilkara species are extensively distributed all over tropical and semitropical areas like Africa, Australia, Asia, Madagascar and Latin America, as well as islands such as Pacific and in the Caribbean. Phytochemical studies of different species showed the presence of triterpenoids, phenolic compounds and saponins as major phytoconstituents which were correlated with various pharmacological activities. Because of high diversity in chemical constituents and their biological activities, genus Manilkara can serve as a potential medicinal resource for drug discovery. The present review includes traditional use, phytopharmacological studies carried out on few medicinal plants from genus Manilkara. As a promising source of new bioactive compounds. The present review can provide baseline for future research studies. Pantropical ; Genus ; Phytochemical ; Biology ; Sapotaceae ; Traditional medicine ; Chemical constituents ; Triterpenoid ; Medicinal plants ; Botany ; Medicine ; Chemistry Plant-Derived Bioactive Compounds