jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sumit Deore | Pravin Tajane | Avinash Bhosale | Ujjwala Thube | Vijay D. Wagh | Vijay Wakale | Harshal Tare
Source: International Research Journal of Multidisciplinary Scope (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4H-Chromen-4-One Flavones Based Virtual Screening for Potential JAK Inhibitors in Inflammatory Disorders This computational work uses ligand-based virtual screening and molecular docking simulations to uncover and characterize anti-inflammatory flavones.Flavones with experimental validation and anti-inflammatory activities were chosen for the investigation.The three-dimensional structure of Janus kinase (JAK) from Protein Data Bank (PDB) was extensively processed to ensure its quality and reliability.R and R-free values, bond angle, and length RMS Zscore were assessed before and after crystallographic refinement using PDB-REDO.Multiple methods confirmed the protein model's quality and dependability.SwissSimilarity, a web tool for ligand-based virtual screening, revealed 400 possible interactions, 10 of which were from virtual compound libraries.CB-Dock molecular docking simulations with detailed interaction visualization demonstrated strong binding affinities between particular flavones and JAK.ADMETTox confirmed the flavones' safety and drug-likeness.One interesting candidate was CHEMBL1779470, which had great water solubility, moderate lipophilicity, and good physicochemical qualities.The drug had minimal GI absorption, was not a P-gp substrate or BBB permeant, and did not inhibit the primary cytochrome P450 enzymes.Toxicity models show that CHEMBL1779470 is not organ-damaging, carcinogenic, immunological, mutagenic, or cytotoxic.However, it affected nuclear receptor signalling pathways, suggesting impacts on AhR and ER.The computational results show that CHEMBL1779470 is a flavone with high JAK binding, drug-like properties, and expected safety.This supports experimental verification and research of CHEMBL1779470 as an inflammatory disease therapy. Flavones ; Virtual screening ; Pharmacology ; Traditional medicine ; Chemistry ; Medicine ; Stereochemistry ; Chromatography ; Pharmacophore Synthesis and biological activity ; Cytokine Signaling Pathways and Interactions ; Chromatography in Natural Products
Authors: JOEL OJOGBANE ONOJA | J.I. Olawuni
Source: AFRICAN JOURNAL OF PHARMACEUTICAL RESEARCH AND DEVELOPMENT (article, 2024-09-12)
Field: Chemistry — Spectroscopy

β-SECRETASE INHIBITORY ACTIVITY OF CLERODANE DITERPENOIDS AND APORPHINOID ALKALOIDS AND INSIGHT FROM IN SILICO ANALYSES The β-secretase, which is a β-site amyloid precursor protein cleaving enzyme 1 (BACE1), starts the synthesis of toxic amyloid β (Aβ), which is a key early factor in the pathophysiology of Alzheimer’s disease (AD). No cure for AD so far which necessitate the search for new neurotherapeutic agents especially from natural products (NPs). Inhibiting BACE1 using NP’s inhibitors is considered a promising strategy. The study aims to evaluate the BACE 1 inhibitory potentials of clerodane diterpenoids and aporphinoid alkaloids from the stem of Tinospora cordifolia (Willd.) Miers ex Hook. F. &amp; Thoms (Menispermaceae) and get Insight from in silico analyses using molecular docking and MM-GBSA. The enzyme assay was done in vitro using the UV-spectroscopic method. Molecular docking was carried out using Maestro software (Schrödinger). Ligands were docking with PDB ID: 3DV1 complex with NVP-ARV999. 8-hydroxycolumbin, a clerodane diterpenoid have the highest potential to inhibit the enzyme β-secretase (IC50 = 0.040±0.00 mg/mL, 58.58% inhibition) when compared to quercetin (IC50 = 0.055±0.00 mg/mL, 72.32% inhibition) at 0.1 mg/mL. Molecular docking demonstrated the presence of hydrogen bonding and π-π Interactions between ligands and enzyme active sites. N-formylanonaine has the best (ΔGbind) (MM-GBSA) (-28.64 kcal/mol) followed by corydine (-21.64 kcal/mol). N-formylanonaine, corydine and 8-hydroxycolumbin could be a template in the discovery of new neurotherapeutic agent in the management of AD due to their abilities to effectively bind to β-secretase protein residues In silico ; Inhibitory postsynaptic potential ; Chemistry ; Stereochemistry ; Biology ; Computational biology ; Neuroscience ; Biochemistry Analytical Chemistry and Chromatography
Authors: Frank Yonghong Li | Jing Zhang | Linfeng Jiang | Long Zhang | Yugang Zhang | Xueliang Wu | Yisheng Chai | Xiaoyuan Zhou | Zizhen Zhou
Source: Applied Physics Letters (preprint, 2024-07-15)
Field: Materials Science — Materials Chemistry

Optimization of noncollinear magnetic ordering temperature in Y-type hexaferrite by machine learning Searching the optimal doping compositions of the Y-type hexaferrite Ba2Mg2Fe12O22 remains a long-standing challenge for enhanced non-collinear magnetic transition temperature (TNC). Instead of the conventional trial-and-error approach, the composition-property descriptor is established via a data driven machine learning method named sure independence screening and sparsifying operator. Based on the chosen efficient and physically interpretable descriptor, a series of Y-type hexaferrite compositions are predicted to hold high TNC, among which the BaSrMg0.28Co1.72Fe10Al2O22 is then experimentally validated. Test results indicate that, under appropriate external magnetic field conditions, the TNC of this composition reaches up to 568 K, and its magnetic transition temperature is also elevated to 735 K. This work offers a machine learning-based route to develop room temperature single phase multiferroics for device applications. Type (biology) ; Materials science ; Artificial intelligence ; Computer science ; Condensed matter physics ; Physics ; Geology Magnetic Properties and Synthesis of Ferrites ; Magnetic Properties and Applications ; Microstructure and Mechanical Properties of Steels
Authors: İlknur Demıral | Canan Şamdan | Hatice Hürrem CIN
Source: Research Square (preprint, 2024-04-11)
Field: Materials Science — Materials Chemistry

Porous Material Synthesis and Chromium (VI) Applications <title>Abstract</title> Using chemical activation, carbonaceous porous material was produced from sunflower shells (SS). The study includes the effects of variation in the amount of chemical activation agent and carbonization temperature on various properties of carbonaceous porous materials. To thoroughly examine the carbonaceous porous materials that were produced, a range of analytical techniques were employed. The aim was to gain a comprehensive understanding of the materials' properties and to identify any potential applications for these carbonaceous porous materials. The carbonaceous porous material, produced with a 4:1 impregnation ratio and carbonized at 500 °C, had the highest surface area and pore volume. The specific surface area of this material was measured to be 1501 m2/g, and the pore volume of this material was found to be 0.842 cm3/g, indicating that it has a high capacity for adsorption and storage of gases and liquids. These properties make this carbonaceous porous material an ideal candidate for various applications, such as catalysis, gas storage, and water purification. After the carbonaceous porous materials were synthesized, experiments were conducted to evaluate their ability to remove Cr (VI) from aqueous solutions. After analyzing the results, it was concluded that the Langmuir isotherm provided a better fit than the other two isotherms. Furthermore, the kinetic analysis of the adsorption process indicated that it followed pseudo-second-order kinetics. In conclusion, the study demonstrated that carbonaceous porous material derived from SS has a high adsorption capacity and can effectively remove toxic substances such as Cr (VI). Chromium ; Materials science ; Environmental science ; Business ; Metallurgy Nanoporous metals and alloys ; Pigment Synthesis and Properties ; Catalytic Processes in Materials Science
Authors: Zhuo Han | Lihui Ma | Xiaowei Li | Haoran Zhu | Wei Li | Xiaohang Xia | Xiaohan Zhang | Rui Guo
Source: Processes (article, 2024-04-11)
Field: Chemistry — Analytical Chemistry

Determination of Wax Deposition Rate Model of Blended Oils with Different Blending Ratios Blending with light oil is a commonly used and reliable method of crude oil transportation, and the blending ratio is a crucial operating parameter in determining the safe and efficient operation of the pipeline. In this paper, in-house flow and deposition experiments are used to evaluate the flow and deposition characteristics of crude oils with varying blending ratios. The results show that (1) blending with light oil basically does not affect the shape of the DSC curve of crude oil; (2) blending with light oil will not eliminate the thermal treatment effect, and the mixed oil flowability still remains highly dependent on the thermal treatment temperature; (3) blending with light oil can greatly decrease the abnormal point and oil viscosity, in which the low-temperature viscosity decreases more significantly; and (4) a wax deposition model of mixed oil is obtained through the fitting of Huang’s model, where the blending ratio is a crucial factor in the determination of the model parameters k, m, and n. Wax ; Deposition (geology) ; Materials science ; Chemical engineering ; Composite material ; Geology ; Engineering Petroleum Processing and Analysis ; Phase Equilibria and Thermodynamics ; Lubricants and Their Additives
Authors: Q.Y. Zhu | Haixin Jie | Shun Lu | Zhihui Li
Source: Fractal and Fractional (article, 2024-03-27)
Field: Materials Science — Ceramics and Composites

The Influence of Environmental Temperature on the Passive Oxidation Process in the C/SiC Composite The C/SiC composite plays a crucial role in providing thermal protection for hypersonic vehicles. The SiO2 oxide layer formed via passive oxidation during ablation constitutes a typical porous medium with self-similarity. Given its significant impact on the thermal protection of the material, accurately predicting the variation in the SiO2 oxide layer thickness is of paramount importance. The growth of the oxide layer impedes the diffusion of oxygen within the material. This study considered microstructural parameters of the oxide layer based on high-temperature gas oxidation tests of the C/SiC composite. Fractal theory was utilized to construct a fractal diffusion-reaction kinetics model describing oxygen diffusion within the oxide layer and the evolution of the oxide layer under varying environmental conditions. The finding demonstrated that the existence of the oxide layer significantly influences the passive oxidation of the composite. This study underscored the significance of predicting the impact of environmental parameters on passive oxidation in the practical application of the C/SiC composite and the study result offers a valuable reference for evaluating the thermal resistance of the C/SiC composite. Composite number ; Materials science ; Process (computing) ; Oxidation process ; Environmental science ; Composite material ; Chemical engineering ; Computer science ; Engineering Advanced ceramic materials synthesis ; Advanced materials and composites ; Aluminum Alloys Composites Properties
Authors: G.A. Kumar | Sanjay Singh | Manisha Negi | Abhishek Abhishek
Source: International Journal of Scientific Research in Science and Technology (article, 2024-09-05)
Field: Chemistry — Organic Chemistry

An In-Depth Analysis of Benzothiazole Derivatives: Structure, Properties, and Applications Benzothiazole and its derivatives indeed have a rich presence in natural products and pharmaceuticals. They're fascinating due to their diverse biological activities and structural versatility. These compounds exhibit various pharmacological characteristics and structural diversity, making them a focal point in the advancement of new therapeutic agents. Present study aims to consolidate current information on the pharmacological activities of benzothiazole derivatives, emphasizing their therapeutic potential and underlying mechanisms of action. Benzothiazole derivatives are known for their broad range of biological activities: providing insights into how modifications in their chemical structure can enhance their pharmacological efficacy and selectivity. Given the broad pharmacological profile and therapeutic potential of benzothiazole derivatives, ongoing research and development are likely to yield new and effective drugs for various medical conditions. This review underscores the importance of benzothiazole as a scaffold in drug discovery and encourages further investigation into its diverse pharmacological applications. Benzothiazole ; Computer science ; Process engineering ; Chemistry ; Engineering ; Organic chemistry Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Subhajit Bandyopadhyay
Source: Photochemistry and Photobiology (article, 2024-04-25)
Field: Materials Science — Materials Chemistry

Tuning properties of functionalized azobenzene photoswitches through variation of substitution and their position This perspective article features the recent work published in this journal on functionalized azobenzene photoswitches, studied by Venkataramani and coworkers [Grewal, S. et al (2024) Photochem. Photobiol., 1-16]. Azobenzene-based photochromic molecules undergo reversible trans-to-cis isomerization under exposure to light. The reverse cis-to-trans isomerization also takes place under thermal conditions in the dark. The study explores how different functional groups at various positions affect the responses of these compounds to light, their thermal stabilities, the isomeric ratios in the photostationary states, and their supramolecular behavior. Results show varied thermal half-lives, influenced by the terminal groups and their positions. Aggregation studies reveal the formation of supramolecular architectures, from microcrystals to gels with these systems. Despite complexities with the large volume of work with 30 different compounds, the research provides insights into designing efficient photochromic supramolecular motifs. Azobenzene ; Photochromism ; Isomerization ; Supramolecular chemistry ; Chemistry ; Photochemistry ; Molecule ; Organic chemistry ; Catalysis Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials ; Photoreceptor and optogenetics research
Authors: Poonam Ankush Jadhav | Shambhuraje Manoj Dhumal
Source: International Journal of Scientific Research in Science and Technology (review, 2024-10-15)
Field: Materials Science — Biomaterials

A Review on – Liposomes as a Novel Drug Delivery System A flexible and promising drug delivery method are liposomes. Site-targeting, delayed or controlled release, protection of medications from degradation and clearance, increased therapeutic effects, and fewer harmful side effects are some of the advantages of liposomes over alternative drug delivery methods. Liposomes offer numerous advantages and applications due to their efficaciousness as drug carriers in pre-clinical and clinical investigations. Furthermore, problems related to liposomal stabilization, effective targeting strategies, and some of their limitations were covered. The development of liposomes has made it possible to alter the way that many medications are biodistributed, which has improved the substances' medicinal qualities. To sum up, the purpose of this research is to examine the liposomes that are presently available on the market and are employed for a variety of medicinal purposes. Liposome ; Drug delivery ; Drug ; Pharmacology ; Nanotechnology ; Computer science ; Chemistry ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Julián Ferreiro-Vélez | Iñaki Iriarte-Zendoia | Yue Ban | Xi Chen
Source: arXiv (Cornell University) (preprint, 2024-07-30)
Field: Materials Science — Materials Chemistry

Shortcuts for Adiabatic and Variational Algorithms in Molecular Simulation Quantum algorithms are prominent in the pursuit of achieving quantum advantage in various computational tasks. However, addressing challenges, such as limited qubit coherence and high error rate in near-term devices, requires extensive efforts. In this paper, we present a substantial stride in quantum chemistry by integrating shortcuts-to-adiabaticity techniques into adiabatic and variational algorithms for calculating the molecular ground state. Our approach includes the counter-diabatic driving that accelerates adiabatic evolution by mitigating adiabatic errors. Additionally, we introduce the counter-diabatic terms as the adiabatic gauge ansatz for the variational quantum eigensolver, which exhibits favorable convergence properties with a fewer number of parameters, thereby reducing the circuit depth. Our approach achieves comparable accuracy to other established ansatzes, while enhancing the potential for applications in material science, drug discovery, and molecular simulations. Adiabatic process ; Algorithm ; Computer science ; Statistical physics ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Quantum Computing Algorithms and Architecture ; DNA and Biological Computing
Authors: Yongmei Xue | Li Ma | Zhuokun Han | Jianwei Liu | Zejun Wang | Pengcheng Liu | Yù Zhang | Huijuan Dong
Source: Nanomaterials (article, 2024-07-12)
Field: Materials Science — Materials Chemistry

Physical Properties of CaTiO3-Modified NaNbO3 Thin Films NaNbO<sub>3</sub>(NN)-based lead-free materials are attracting widespread attention due to their environment-friendly and complex phase transitions, which can satisfy the miniaturization and integration for future electronic components. However, NN materials usually have large remanent polarization and obvious hysteresis, which are not conducive to energy storage. In this work, we investigated the effect of introducing CaTiO<sub>3</sub>((1-<i>x</i>)NaNbO<sub>3</sub>-<i>x</i>CaTiO<sub>3</sub>) on the physical properties of NN. The results indicated that as <i>x</i> increased, the surface topography, oxygen vacancy and dielectric loss of the thin films were significantly improved when optimal value was achieved at <i>x</i> = 0.1. Moreover, the 0.9NN-0.1CT thin film shows reversible polarization domain structures and well-established piezoresponse hysteresis loops. These results indicate that our thin films have potential application in future advanced pulsed power electronics. Materials science ; Thin film ; Miniaturization ; Dielectric ; Polarization (electrochemistry) ; Hysteresis ; Ferroelectricity ; Engineering physics ; Optoelectronics ; Nanotechnology ; Condensed matter physics ; Chemistry Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Electronic and Structural Properties of Oxides
Authors: Arpita Sen | Ayush K. Narsaria | Meghna A. Manae | Sharan Shetty | Umesh V. Waghmare
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Electrostatically tunable interaction of CO<sub>2</sub> with MgO surfaces and chemical switching: first-principles theory Electric field-assisted CO<sub>2</sub> capture using solid adsorbents based on basic oxides can immensely reduce the required energy consumption compared to the conventional processes of temperature or pressure swing adsorption. In this work, we present first-principles density functional theoretical calculations to investigate the effects of an applied external electric field (AEEF) within the range from -1 to 1 V Å<sup>-1</sup> on the CO<sub>2</sub> adsorption behavior on various high and low-index facets of MgO. When CO<sub>2</sub> is strongly adsorbed on MgO surfaces to form carbonate species, the coupling of electric fields with the resulting intrinsic dipole moment induces a 'switch' from a strongly chemisorbed state to a weakly chemisorbed or physisorbed state at a critical value of AEEF. We demonstrate that such 'switching' enables access to different metastable states with variations in the AEEF. On polar MgO(111) surfaces, we find a distinct feature of the adsorptive dissociation of CO<sub>2</sub> towards the formation of CO in contrast to that on the non-polar MgO(100) and MgO(110) surfaces. In some cases, we observe broken inversion symmetry because of the AEEF that results in induced polarity at the interaction site of CO<sub>2</sub> on MgO surfaces. Our results provide fundamental insights into the possibility of using AEEFs in novel solid adsorbent systems for CO<sub>2</sub> capture and reduction. Electric field ; Density functional theory ; Materials science ; Polar ; Adsorption ; Facet (psychology) ; Carbonate ; Chemical physics ; Field (mathematics) ; Nanotechnology ; Chemistry ; Computational chemistry ; Physical chemistry ; Physics Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics ; CO2 Reduction Techniques and Catalysts
Authors: Jagadesh Kumar S.N | Jain Nitin P | Amrutkar Sunil
Source: International Journal of Pharmaceutical Quality Assurance (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

In Silico Analysis of 2,4-Thiazolidinedione Derivatives as Potential Insulin Sensitizers for the Treatment of Diabetes Mellitus This study explores the design and evaluation of 2,4-thiazolidinedione (TZD) compounds as potential antidiabetic candidate through in silico methods. A total of 22 TZD derivatives were virtually designed, assessed for synthetic accessibility, and analyzed for ADME properties using Maestro 24.3. Molecular docking studies against the PPARδ receptor (PDB ID: 5Y2O) identified B-TZD11 and B-TZD13 as the most promising candidates, exhibiting strong binding interactions. Toxicity predictions using Protox-III indicated moderate toxicity (Class 4), with some compounds showing nephrotoxicity and BBB penetration. The derivatives demonstrated favorable pharmacokinetic properties, including high oral absorption and metabolic stability. Computational studies indicate that these compounds may act as insulin sensitizers, but further biological testing is needed to assess their effectiveness and potential risks. This study supports the development of innovative antidiabetic agents with improved therapeutic benefits. Thiazolidinedione ; In silico ; Diabetes mellitus ; Insulin ; Medicine ; Internal medicine ; Pharmacology ; Endocrinology ; Chemistry ; Type 2 diabetes ; Biochemistry Synthesis and biological activity