jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Beatriz Mouriño | Kevin Maik Jablonka | Andres Ortega‐Guerrero | Berend Smit
Source: ChemRxiv (preprint, 2023-02-05)
Field: Materials Science — Materials Chemistry

In search of Covalent Organic Frameworkphotocatalysts: A DFT-based screening approach Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The CURATED COFs is a database of reported experimental COFs that until now remained mostly unexplored for photocatalysis. In this work, we screen the CURATED COFs database for discovering potential photocatalysts using a set of DFT-based descriptors that cost-effectively assesses visible light absorption, preliminary thermodynamic feasibility of the desired pair of redox reactions, charge separation, and charge-carrier mobility. The workflow can shortlist 13 COFs as prospective candidates for water splitting, and identify materials (Nx-COF, x=0-3) that have been reported as candidates for Hydrogen evolution reaction (HER). Overall, our strategy tackles the challenge of having too many COFs to explore by channeling the focus of future research to a selective group of COFs while elucidating insights into the structure design for a desired photocatalytic process. Workflow ; Covalent bond ; Photocatalysis ; Absorption (acoustics) ; Nanotechnology ; Charge carrier ; Materials science ; Water splitting ; Computer science ; Visible spectrum ; Chemistry ; Catalysis ; Optoelectronics ; Database ; Organic chemistry Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Charlene M. Dawidczyk | Luisa M. Russell | Peter C. Searson
Source:  (preprint, 2023-03-30)
Field: Materials Science — Biomaterials

Supplemental Methods, Figures 1 - 2 from Recommendations for Benchmarking Preclinical Studies of Nanomedicines &lt;p&gt;Figure S1. Comparison of the dose of different nanomedicines from pre-clinical trials reported in a recent meta-study. Figure S2. Variations in tumor accumulation from 5 pre-clinical trials of nanomedicines in colon adenocarcinoma xenografts (C26).&lt;/p&gt; Clinical trial ; Benchmarking ; Medicine ; Oncology ; Medical physics ; Internal medicine ; Business Nanoparticle-Based Drug Delivery ; Radiomics and Machine Learning in Medical Imaging
Authors: Jianmei Lu | Wen Ye | Lihua Jiang | Qingfeng Xu | Dongyun Chen
Source: Research Square (preprint, 2023-10-11)
Field: Materials Science — Materials Chemistry

Surface Engineering of Halide Perovskites with 2D Covalent Organic Framework Nanoparticles for Surface-Enhanced Gas Capture with Ultra-sensitive Sensing Properties Halide ; Covalent bond ; Nanoparticle ; Surface (topology) ; Materials science ; Nanotechnology ; Surface engineering ; Surface modification ; Chemical engineering ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Perovskite Materials and Applications
Authors: Jitakshara Das - | Madhuchandra Lahan | Mirza Mahmuda Yasmin - | Karishma Sultana -
Source: International Journal For Multidisciplinary Research (article, 2023-07-19)
Field: Materials Science — Biomaterials

Cubosome: A Potential Nanocarrier in Cancer Therapy Cubosomes, a specific type of lyotropic nonlamellar liquid crystalline nanoparticle (LCN), has emerged as a highly promising drug delivery system, particularly in the field of cancer treatment. It possesses certain advantages over other nanoformulations. So, this review focuses on cubosome as a drug carrier fro targeting cancer cells. Nanocarriers ; Drug delivery ; Cancer therapy ; Nanomedicine ; Cancer ; Nanotechnology ; Targeted drug delivery ; Nanoparticle ; Materials science ; Pharmacology ; Medicine ; Internal medicine Nanoparticle-Based Drug Delivery
Authors: Griselda A. Cabral-Pacheco | Virginia Flores‐Morales | Idalia Garza‐Veloz | Miriam Damián‐Sandoval | Rosa B. Martinez-Flores | María Martínez‐Vázquez | Iván Delgado‐Enciso | Iram P. Rodríguez‐Sánchez | Margarita L. Martínez‐Fierro
Source: Experimental and Therapeutic Medicine (article, 2023-12-04)
Field: Chemistry — Organic Chemistry

Evaluation of dapsone and its synthetic derivative DDS‑13 in cancer <i>in vitro</i> The present study highlighted the repositioning of the drug dapsone (DDS) for cancer therapy. Due to its mechanism of action, DDS has a dual effect as an antibiotic and as an anti-inflammatory/immunomodulator; however, at high doses, it has important adverse effects. The derivative DDS-13 [N,N'-(sulfonyl bis (4,1-phenylene)) dioctanamide] was synthesized through an N-acylation reaction to compare it with DDS. Its cytotoxic effects in cancer cells (DU145 and HeLa) and non-cancer cells (HDFa) were observed at concentrations ranging 0.01-100 µM and its physicochemical/pharmacokinetic properties were analyzed using the SwissADME tool. The objectives of the present study were to evaluate the anticancer activity of both DDS and DDS-13 and to identify the physicochemical and pharmacokinetic properties of DDS-13. The results showed that DDS-13 presented a cytotoxic effect in the DU145 cell line (IC<sub>50</sub>=19.06 µM), while DDS showed a cytotoxic effect on both the DU145 (IC<sub>50</sub>=11.11 µM) and HeLa (IC<sub>50</sub>=13.07 µM) cell lines. DDS-13 appears to be a good cytotoxic candidate for the treatment of prostate cancer, while DDS appears to be a good candidate for both cervical and prostate cancer. Neither candidate showed a cytotoxic effect in non-cancerous cells. The different pharmacokinetic properties of DDS-13 make it a new candidate for evaluation in preclinical models for the treatment of cancer. DU145 ; HeLa ; Pharmacology ; Cytotoxic T cell ; Cancer ; Prostate cancer ; Chemistry ; Cancer cell ; Cancer research ; Medicine ; In vitro ; Biochemistry ; Internal medicine ; LNCaP Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Jonah Ruskin | Roseann K. Sachs | Muyuan Wang | Roxanne Dekeyser | Zachary Lew | Phoebe Williams | Habin Hwang | Ananya Majumdar | Travis Dudding | Thomas Lectka
Source: Angewandte Chemie (article, 2023-12-08)
Field: Chemistry — Organic Chemistry

Metal Ion‐Induced Large Fragment Deactivation: A Different Strategy for Site‐Selectivity in a Complex Molecule Abstract Complex natural product functionalizations generally involve the use of highly engineered reagents, catalysts, or enzymes to react exclusively at a desired site through lowering of a select transition state energy. In this communication, we report a new, complementary strategy in which all transition states representing undesirable sites in a complex ionophore substrate are simultaneously energetically increased through the chelation of a metal ion to the large fragment we wish to neutralize. In the case of an electrophilic, radical based fluorination reaction, charge repulsion (electric field effects), induced steric effects, and electron withdrawal provide the necessary deactivation and proof of principle to afford a highly desirable natural product derivative. We envisage that many other electrophilic or charge based synthetic methods may be amenable to this approach as well. Chemistry ; Electrophile ; Steric effects ; Combinatorial chemistry ; Natural product ; Molecule ; Catalysis ; Reagent ; Substrate (aquarium) ; Photochemistry ; Stereochemistry ; Organic chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Fluorine in Organic Chemistry
Authors: Mª Ángeles Peña-Fernández | G. Spanò | Norma Sofía Torres Pabón | Fleming Martinez
Source: e-rph (University of Granada) (article, 2023-09-22)
Field: Materials Science — Materials Chemistry

Solubilidad y parámetros de solubilidad del barnidipino en diferentes disolventes puros Introduction: Solubility studies and obtaining physicochemical data on drugs in pure solvents belonging to different chemical classes are key to developing new drug formulations. In this work, Hansen partial solubility parameters (HSP) were calculated to assess the miscibility and intermolecular interactions of barnidipine in seventeen pure solvents. The comparison of the results obtained with the theoretical values ​​calculated according to the structure of barnidipine, were valuable to analyse the influence of the solute-solute, solute-solvent relationships of the additive contribution groups, on the chemical and physical properties of this molecule with the solvents of different polarity tested, to provide relevant information highly useful in the pharmaceutical industry. Method: Equilibrium barnidipine solubilities in mono-solvents was determined using the classical shake-flask method, followed by UV-spectrophotometric analysis at 298.15 K. The partial solubility parameters were calculated by applying theoretical group contribution methods, proposed by Hoftyzer-Van Krevelen and Fedors. The KAT-LSER model was used to investigate the effect of solvent based on the concept of linear solvation energy relationships. The mole fraction was obtained from the densities of the solutions. Solid-phase analyses were made by calorimetry differential scanning. Results: The modification introduced in the extended Hansen method, that is, the use of lnX2 as the dependent variable, provided excellent results. The highest solubility values have been found in polar solvents. It is observed that solvent-solvent and solute-solvent intermolecular interactions through hydrogen bonds and van der Waals forces, significantly influence drug solubility. Conclusions: The affinity between barnidipine and each one of the selected solvent was evaluated by using HSP. Results showed that HSP could be well used to analyse drug solubility in particular solvents. Barnidipine is easier to dissolve in solvents with shorter carbon chains and higher polarity. Solubility ; Solvation ; Intermolecular force ; van der Waals force ; Solvent ; Miscibility ; Hydrogen bond ; Mole fraction ; Pharmaceutical technology Crystallization and Solubility Studies ; Analytical Methods in Pharmaceuticals ; Inorganic and Organometallic Chemistry
Authors: Duong Thi Huyen | Thanh Q. Bui | Nguyen Thanh | Phạm Vũ Nhật | Phan Tứ Quý | Nguyen Thi Ai Nhung
Source: Research Square (preprint, 2023-06-26)
Field: Materials Science — Materials Chemistry

Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model Abstract Context: Mercaptopurine is known as an effective anti-cancerous medicine yet with serious adverse reactions, thus requiring further attempts to enhance its biological targeting. Small gold clusters Au n with n = 2-10 were used as model reactants to simulate the surface of gold nanoparticles. The computed results show that the drug molecules tend to anchor on the gold clusters at the S atom with the associated binding energies varying from -50 to -34 kcal.mol -1 (in vacuum) and from -42 to -28 kcal.mol -1 (in aqueous solution). Furthermore, the adsorption of the drug onto the gold surface is considered as a reversible process and the mechanism of drug releasing was found to be triggerable by internal factors, such as a pH change or the concentrated presence of thiol amino acids in cancerous protein structures. Method: Calculations based on density functional theory (DFT) were performed to probe the nature of interactions between the drug and gold nanoparticles. Structural features, thermodynamic parameters, bonding characteristics, and electronic properties of the resulting complexes were investigated at the PBE//cc-pVTZ/cc-pVDZ-PP level. Colloidal gold ; Context (archaeology) ; Nanoparticle ; Chemistry ; Drug ; Molecule ; Adsorption ; Computational chemistry ; Density functional theory ; Cluster (spacecraft) ; Combinatorial chemistry ; Nanotechnology ; Physical chemistry ; Materials science ; Organic chemistry ; Pharmacology Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Fengyuan Wang | Yuxiu Li | Lei Jiao
Source: ChemRxiv (preprint, 2023-01-10)
Field: Chemistry — Organic Chemistry

Functionalized Cycloolefin Ligand as a New Solution to Ortho-Constraint in the Catellani-Type Reaction The Catellani reaction, i.e., the Pd/NBE catalysis, has been evolved into a versatile approach to multisubstituted arenes via the ortho-functionalization/ipso-termination process of a haloarene. Despite significant advances over the past 25 years, this reaction still suffered from an intrinsic limitation in the substitution pattern of the aryl halide, referred to as “ortho-constraint”. When an ortho substituent is absent, the haloarene substrate often fails to undergo effective mono ortho-functionalization process, and either ortho-difunctionalization products or NBE-embedded byproducts predominate. To tackle this challenge, structurally-modified NBEs (smNBEs) have been developed, which were proved effective for the mono ortho-aminative, -acylative, and -arylative Catellani reactions of ortho-unsubstituted haloarenes. However, the smNBE strategy is incompetent for solving the ortho-constraint in Catellani reactions with ortho-alkylation, and to date there lacks a general solution to this challenging but synthetically useful transformation. Recently, our group developed the Pd/olefin catalysis, in which an unstrained hybrid cycloolefin ligand served as a covalent catalytic module to enable the ortho-alkylative Catellani reaction without an NBE mediator. In this work, we show that this chemistry could afford a new solution to ortho-constraint in the Catellani reaction. A functionalized hybrid cycloolefin ligand bearing an amide group as the internal base was designed, which allowed for mono ortho-alkylative Catellani reaction of iodoarenes suffering from ortho-constraint before. Mechanistic study revealed that the newly designed ligand is capable of both accelerating the C−H activation and inhibiting side reactions, which accounts for its superior performance. The present work showcased the uniqueness of the Pd/olefin catalysis as well as the power of rational ligand design in metal catalysis. Ligand (biochemistry) ; Catalysis ; Combinatorial chemistry ; Substituent ; Chemistry ; Amide ; Alkylation ; Olefin fiber ; Aryl ; Catalytic cycle ; Stereochemistry ; Organic chemistry ; Alkyl Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Oxidative Organic Chemistry Reactions
Authors: Anthony R. Perez | Yumie Lee | Michael E. Colvin | Andrea D. Merg
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-05-23)
Field: Materials Science — Biomaterials

Interhelical E@ <i>g</i> -N@ <i>a</i> Interactions Modulate Coiled Coil Stability within a <i>De Novo</i> Set of Orthogonal Peptide Heterodimers Abstract The designability of orthogonal coiled coil (CC) dimers, which draw on well-established design rules, plays a pivotal role in fueling the development of CCs as synthetically versatile assembly-directing motifs for the fabrication of bionanomaterials. Here, we aim to expand the synthetic CC toolkit through establishing a “minimalistic” set of orthogonal, de novo CC peptides that comprise 3.5 heptads in length and a single buried Asn to prescribe dimer formation. The designed sequences display excellent partner fidelity, confirmed via circular dichroism (CD) spectroscopy, and are corroborated in silico using molecular dynamics (MD) simulation. Detailed analysis of the MD conformational data highlights the importance of interhelical E@ g -N@ a interactions in coordinating an extensive 6-residue hydrogen bonding network that “locks” the interchain Asn-Asn’ contact in place. The enhanced stability imparted to the Asn-Asn’ bond elicits an increase in thermal stability of CCs up to ∼15°C and accounts for significant differences in stability within the collection of similarly designed orthogonal CC pairs. The presented work underlines the utility of MD simulation as a tool for constructing de novo , orthogonal CCs, and presents an alternative handle for modulating the stability of orthogonal CCs via tuning the number of interhelical E@ g -N@ a contacts. Expansion of CC design rules is a key ingredient for guiding the design and assembly of more complex, intricate CC-based architectures for tackling a variety of challenges within the fields of nanomedicine and bionanotechnology. Coiled coil ; Circular dichroism ; Conformational ensembles ; In silico ; Dimer ; Chemistry ; Molecular dynamics ; Computer science ; Nanotechnology ; Materials science ; Crystallography ; Computational chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Slesha Kumar Kosuru | Santhosh Kumar G | Asha Jyothi M | D Jayasri | Sai Durga M.M.V.V | Saranya P.V.S.S
Source: Journal of Clinical and Pharmaceutical Research (review, 2023-01-26)
Field: Chemistry — Analytical Chemistry

A Review on Modern Trends in Analytical Instruments Pharmaceutical analysis stands as an essential cornerstone within the pharmaceutical sector, playing a critical role in upholding the safety, effectiveness and quality of medicinal products. This scientific discipline encompasses a range of techniques for scrutinizing pharmaceutical compounds, dosage formulations and associated materials, with its primary mission being the fulfilment of regulatory standards and the preservation of public well-being. In this review, we mainly focussed on the modern trends in analytical instruments that include miniaturization &amp; portable devices, multimodal &amp; hybrid instruments, high resolution imaging techniques, data driven approaches, spectroscopy advancements, mass spectrometry innovations, advancements in chromatography, emergence of electrochemical sensors and nanotechnology integration. In pharmaceutical analysis, the horizon of innovation and transformation is being explored with enthusiasm and determination. The visionaries of this evolving landscape are the dedicated pharmaceutical analysts, scientists and researchers. They are at the forefront of pioneering the advancements that promise to reshape drug development, quality control and healthcare. Cornerstone ; Enthusiasm ; Pharmaceutical industry ; Nanotechnology ; Quality (philosophy) ; Scientific instrument ; Data science ; Management science ; Computer science ; Engineering ; Medicine ; Pharmacology ; Physics ; Psychology ; Materials science Analytical Methods in Pharmaceuticals
Authors: Helal Abujubara | Jie Yang | A. Birsen Otyakmaz | Anaïs F. M. Noisier | Werngard Czechtizky | Malin Lemurell | Alesia A. Tietze
Source: Chemistry - A European Journal (article, 2023-03-16)
Field: Chemistry — Organic Chemistry

Ionic Liquid‐Mediated Approach for the Synthesis of Site‐Specific Thioether Conjugates Site-specific conjugation approaches are of great importance in drug discovery, notably for the synthesis of biochemical probes or molecular conjugates for targeted delivery. Herein, we report a mild ionic liquid (IL)-mediated thiolation technique that relies on the use of 1,3-ethyl-methyl imidazolium acetate, [C<sub>2</sub> mim][OAc] as a solvent and precursor to generate activated IL, as well as a solvent for the conjugation reaction. First, a focused library of active ILs was prepared for functionalizing/conjugating cysteine-containing small molecules and unprotected peptides. Interestingly, a bifunctional active IL could also be successfully employed as a linker for the conjugation of peptides lacking Cys. This study sets the ground for further investigation of the use of active ILs for modifying, labeling or conjugating larger and more complex therapeutic modalities such as proteins and antibodies. Thioether ; Conjugate ; Bifunctional ; Linker ; Chemistry ; Combinatorial chemistry ; Ionic liquid ; Conjugated system ; Cysteine ; Solvent ; Peptide ; Small molecule ; Molecule ; Organic chemistry ; Biochemistry ; Enzyme ; Catalysis ; Polymer Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods ; Chemical Synthesis and Analysis
Authors: Rui Wang | Hang Lyu | Gerald Siu Hang Poon Ho | Huan-Huan Chen | Yufei Yuan | Ki‐Taek Bang | Yoonseob Kim
Source: Research Square (preprint, 2023-06-21)
Field: Materials Science — Materials Chemistry

Ultrahigh-Conductive Covalent Organic Framework Films Abstract Chemically inert organic networks exhibiting electrical conductivity comparable to metals can advance organic electronics, catalysis, and energy storage systems. Covalent organic frameworks (COFs) have emerged as promising materials for those applications due to their high crystallinity, porosity, and tunable functionality. However, their low conductivity has limited their practical utilization. In this study, we developed copper-coordinated-fluorinated-phthalocyanine and 2,3,6,7-tetrahydroxy-9,10-anthraquinone-based COF (CuPc-AQ-COF) films with ultrahigh-conductivity. The COF films exhibited an electrical conductivity of 1.53 × 10 3 S m –1 and a Hall mobility of 6.02 × 10 2 cm 2 V –1 s –1 at 298 K, reaching the level of metals. The films were constructed by linking phthalocyanines and anthraquinones through vapor-assisted synthesis. The high conductivity properties of the films are attributed to the molecular design of the CuPc-AQ-COFs and the generation of high-quality crystals via the vapor-assisted method. Density functional theory analysis revealed that an efficient donor–acceptor system between the copper-coordinated phthalocyanines and anthraquinones significantly promoted charge transfer. Overall, the CuPc-AQ-COF films set new records of COF conductivity and mobility and represent a significant step forward in the development of COFs for electronic, catalytic, and electrochemical applications. Covalent bond ; Electrical conductor ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Composite material ; Organic chemistry ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: B Thrinitha | Nagireddy Tejaswini | Sania | Galenka Shirisha | Ramavath Sujatha | Gangula Swetha Reddy
Source: International Journal of Multidisciplinary Research and Growth Evaluation (article, 2023-01-01)
Field: Materials Science — Biomaterials

Evaluation of anti-inflammatory effects of Pergularia Daemia latex using experimental animal models Pergularia daemia (Apocynaceae) plays an important role in traditional ayurvedic and siddha for the treatment of asthma, bronchitis, and jaundice. Interestingly, the latex of (PDL) is applied to cure Pergularia daemia headache, migraine, boils, wounds and scabies. The present study is aimed to evaluate the anti-inflammatory efficacy of PDL in animal. Orally, pre-treated three different doses (100, 200 mg/kg) of PDL in order to evaluate distinct phases of anti-inflammatory effects. The inhibition ratio of the PDL (200 mg/kg, (P &lt; 0.01)) on carrageenan, Phorbol 12-myristate 13-acetate (PMA) in rats were 66.46 and 54.04% respectively better than the inhibition ratio of indomethacin (5 mg/kg) were 52.31% and 70.33% respectively in the two model. PDL sustains exemplary anti-inflammatory activity. Medicine ; Anti-inflammatory ; Traditional medicine ; Pharmacology ; Bronchitis ; Carrageenan ; Apocynaceae ; Internal medicine Phytochemistry and Bioactive Compounds ; Phytochemistry and Bioactivity Studies ; Pharmacological Effects of Natural Compounds