jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Saeedeh Hashemian | Natacha Mérindol | Alexis Paquin | Amita Singh | Lionel Berthoux | Benoit Daoust | Isabel Desgagné‐Penix
Source: Molecules (article, 2024-09-19)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, and Biological Evaluation of N-Methyl Derivatives of Norbelladine Norbelladine derivatives have garnered attention in recent years due to their diverse biological activities and pivotal role in the biosynthetic pathway of Amaryllidaceae alkaloids. This study reports the synthesis and biological evaluation of four O,<i>N</i>-methylated derivatives of norbelladine. These derivatives were synthesized through a three-step process: forming imine intermediates from benzaldehydes with tyramine, hydrogenating them to secondary amines, and <i>N</i>-methylating these amines. The products were purified and characterized by <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy. Their biological activities were assessed by evaluating their ability to inhibit Alzheimer's disease-related enzymes acetylcholinesterase and butyrylcholinesterase. Additionally, the cytotoxic activity of the novel derivatives was tested against cancer cell lines derived from hepatocarcinoma (Huh7), adenocarcinoma (HCT-8), and acute myeloid leukemia (THP-1) cells, and their antiviral properties against a human coronavirus (HCoV-OC43), a flavivirus (dengue virus), and a lentivirus (pseudotyped HIV-1). Docking analysis was performed to understand the impact of the <i>N</i>-methylation on their pharmacological relevance. The results indicate that while <i>N</i>-methylation does not significantly affect antiviral activity, it enhances butyrylcholinesterase inhibition for <i>N</i>-methylnorbelladine and 4'-<i>O</i>,<i>N</i>-dimethylnorbelladine. Overall, this work enhances our understanding of norbelladine derivatives, provides new tools for Alzheimer's disease research, and lays the groundwork for future pharmaceutical developments. Butyrylcholinesterase ; Chemistry ; Docking (animal) ; Biological activity ; Acetylcholinesterase ; Biochemistry ; Methylation ; Myeloid leukemia ; Cytotoxicity ; Enzyme ; Stereochemistry ; Pharmacology ; Biology ; Gene ; Medicine ; In vitro ; Cancer research ; Aché Chemical synthesis and alkaloids ; Cholinesterase and Neurodegenerative Diseases ; Alkaloids: synthesis and pharmacology
Authors: Mehmet Koca
Source: DergiPark (Istanbul University) (article, 2024-02-01)
Field: Chemistry — Analytical Chemistry

Comparison of In Silico AChE Inhibitory Potentials of Some Donepezil Analogues Cholinesterases are important in ensuring hemostasis in our body. Excessive increase in cholinesterase function causes various cholinergic dysfunctions. Alzheimer&#039;s is a disease characterized by loss of cholinergic activity, which is especially common in the elderly. One of the cholinesterase inhibitors most commonly used to stop the progression of Alzheimer&#039;s disease is donepezil. Due to some side effects of donepezil, the synthesis and design of new analogues that may be alternatives to donepezil are reported in the literature. In this study, molecular docking studies were performed to compare the in silico AChE inhibitory potential of some new structural analogs of donepezil. Molecular docking studies were performed using Autodock4.2 tools. In this study, the hypothesis emerges that especially compound 1 and compound 5 have the potential to inhibit AChE at least as much as donepezil. In silico docking studies showed that donepezil derivatives designed with bioisosteres of the piperidine ring in donepezil have high binding affinity towards acetylcholine esterase. These results need to be confirmed by synthesis of the donepezil analogues designed in the study and in vitro activity measurements. In silico ; Donepezil ; Inhibitory postsynaptic potential ; Aché ; Acetylcholinesterase ; Chemistry ; Pharmacology ; Biology ; Biochemistry ; Neuroscience ; Medicine ; Enzyme ; Internal medicine ; Dementia Analytical Methods in Pharmaceuticals ; Inorganic and Organometallic Chemistry ; Pharmacological Receptor Mechanisms and Effects
Authors: Hazirah Pengiran | Jahangir Kamaldin
Source: AIP conference proceedings (review, 2024-01-01)
Field: Materials Science — Biomaterials

Cellulose nanofiber (CNF) as potential larvicide carrier: A review Vector borne disease such as dengue has been reported to caused millions of deaths every year. The use of larvicide in killing mosquito larvae at the breeding site is considered as an effective method to curb the spread of the disease due to the organism mainly live underneath the water surfaces. However, current larvicide formulation resulted in non-targeted delivery of the larvicide due to it is prone to sink to the bottom of the water, and unable to float longer in water surfaces which subsequently reduced its effectiveness. Therefore, recent advances in nanotechnology have benefited nanocellulose from natural fiber such as kenaf to potentially be used as larvicide carrier due to its excellent nano physicochemical properties, biodegradable and renewable. The use of nanocellulose as larvicide carrier is meeting responsible consumption and production of United Nation sustainable development goal in achieving sustainable management and efficient use of natural resources. In addition, larvicide formulations should be environmental-friendly by fulfilling the criteria of being biodegradable and low toxicity to non-target organisms in promoting sustainable development goal of good health and well-being. Herein, this review will focus on the cellulose nanofiber in terms of its isolation process, properties, use as carrier material and its safety in the in vitro and in vivo model in terms of oral and dermal toxicity as well as toxicity against aquatic organisms. Nanofiber ; Cellulose ; Nanocellulose ; Materials science ; Polymer science ; Larvicide ; Polymer chemistry ; Composite material ; Computer science ; Chemical engineering ; Engineering ; Botany Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Nanocomposite Films for Food Packaging
Authors: Ziyu Zhang | Weihua Cao | Xinxin Li | Wen Deng | Tingting Jiang | Shiyu Wang | Yang Liu | Yanjie Lin | Xiaoyue Bi | Lu Yao | Mengjiao Xu | Lu Zhang | Wei Yi | Yao Xie | Minghui Li
Source: Nanotechnology Reviews (article, 2024-01-01)
Field: Materials Science — Biomaterials

Nanoparticles and the treatment of hepatocellular carcinoma Abstract Currently, liver cancer is the leading cause of cancer-related death worldwide, with a low 5-year survival rate, which will further decrease if advanced metastasis is present. Hepatocellular carcinoma (HCC) is the main type. However, due to the lack of specific symptoms in the early stages, it is more difficult to detect HCC, and many patients would have already been diagnosed with advanced liver cancer. At this point, many treatment methods available at early diagnosis would have become ineffective. Therefore, there is an urgent need for more effective treatment methods for HCC. In recent years, nanoparticles have been used in the treatment of HCC due to their good biocompatibility and other advantages. Different types of nanoparticles are modified to play a role in the treatment of HCC, such as regulating tumor microenvironment, enhancing the activity of drug targeting and killing cancer cells, and reducing systemic side effects. It can significantly improve the therapeutic effect of HCC and bring more hope for the treatment of HCC. In this review, several common nanoparticles are introduced, and their characteristics are described in detail. In addition, the construction of a highly efficient drug delivery system by nanoparticles and the combination of nanoparticle-targeted therapy, chemotherapy, and radiotherapy are reviewed. Hepatocellular carcinoma ; Nanoparticle ; Medicine ; Carcinoma ; Oncology ; Cancer research ; Internal medicine ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Sarah-Maude Harvey | Xiaozheng Wei | Darince Truong | William D. Lubell
Source: Canadian Journal of Chemistry (article, 2024-04-12)
Field: Chemistry — Organic Chemistry

Benzotriazepine synthesis, conformational analysis, and biological properties Various benzotriazepine ring systems have been synthesized and examined for biological activity. Moreover, the 1,3,4-benzotriazepin-2-one has been shown to act as a constrained amino amide surrogate in mimics of peptide turn secondary structures. This review examines syntheses of the different benzotriazepine ring systems and heterocycle fused variants as well as their conformational and biological properties. Chemistry ; Ring (chemistry) ; Amide ; Biological activity ; Peptide ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; In vitro Synthesis and pharmacology of benzodiazepine derivatives ; Chemical Synthesis and Analysis ; Phosphodiesterase function and regulation
Authors: Longfei Jiang | Gang Qin | Pengxing Cui | Guoqing Wang | Xiaobing Zhou
Source: Preprints.org (preprint, 2024-05-13)
Field: Materials Science — Materials Chemistry

A Novel Nano-Laminated GdB2C2 with Excellent Electromagnetic Wave Absorption Performance and Ultra-High Temperature Thermostability A novel nano-laminated GdB2C2 material was successfully synthesized using GdH2, B4C, and C via an in-situ solid state reaction approach for the first time. The formation mechanism of GdB2C2 was revealed based on the microstructure and phase evolution investigation. A purity of 96.4 wt. % GdB2C2 was obtained at a low temperature of 1500 ℃, while a near full pure GdB2C2 can be obtained at a temperature over 1700 ℃. The as-obtained GdB2C2 presented excellent thermal stability at high temperature of 2100 ℃ in Ar atmosphere due to the stable frame work formed by the high covalent four-members and eight-members B-C rings in GdB2C2. The minimum reflection loss value (RLmin) of -47.01 dB with an effective absorption bandwidth (EAB) of 1.76 GHz at a thickness of 3.44 mm was obtained for the GdB2C2 synthesized at 1500 ℃. The possible EMWA mechanism could be ascribed to the nano-laminated structure and appropriate electrical conductivity, which facilitated to the good impedance matching, remarkable conduction loss, interfacial polarization as well as multiple interface reflection and scattering. The as-obtained GdB2C2, with excellent EMWA performance as well as remarkable ultra-high temperature thermal stability, could be a promising candidate for the EMWA materials applications in extreme ultra-high temperatures. Thermostability ; Materials science ; Nano- ; Absorption (acoustics) ; Composite material ; Physics ; Nuclear magnetic resonance MXene and MAX Phase Materials ; Electromagnetic wave absorption materials ; Graphene research and applications
Authors: Mariusz Martyniuk | О. E. Martsynko
Source: Odesa National University Herald Chemistry (article, 2024-12-25)
Field: Materials Science — Materials Chemistry

SYNTHESIS AND RESEARCH OF COORDINATION COMPOUNDS OF GERMANIUM(IV) WITH GALLIC ACID AND ETHYL GALLATE Optimal methods of synthesis of germanium(IV) complexes with gallic acid (H4Gal) and ethyl gallate (H3EtGal) in aqueous solution have been developed. The compounds have been characterized by research methods: elemental analysis, thermogravimetry, infrared spectroscopy, and mass spectrometry. The composition and structure of the studied compounds have been determined. It has been shown that the complexes [Ge(H2Gal)(H3Gal)2]∙H2O (1) [Ge(HEtGal)(H2EtGal)2]∙2H2O (2) have a germanium : H4Gal (H3EtGal) ratio of 1:3, in coordination with Germanium(IV) involved two hydroxyl groups from each ligand, forming an octahedral coordination polyhedron of this metal. Gallic acid ; Gallate ; Germanium ; Propyl gallate ; Chemistry ; Nuclear chemistry ; Organic chemistry ; Antioxidant ; Silicon X-ray Diffraction in Crystallography ; Organometallic Compounds Synthesis and Characterization ; Metal Extraction and Bioleaching
Authors: Xinxin Li | Weihua Cao | Ziyu Zhang | Shiyu Wang | Tingting Jiang | Wen Deng | Yang Liu | Xiaoyue Bi | Yanjie Lin | Lu Yao | Lu Zhang | Mengjiao Xu | Wei Yi | Yao Xie | Minghui Li
Source: Nanotechnology Reviews (article, 2024-01-01)
Field: Materials Science — Biomaterials

Nanoparticles and their application in the diagnosis of hepatocellular carcinoma Abstract Most patients are at advanced stages when they are diagnosed with hepatocellular carcinoma, leading to poor prognosis and a low 5-year survival rate. Serological markers, ultrasound, computed tomography, magnetic resonance imaging, positron emission tomography, and liver biopsy are the common clinical diagnostic techniques for liver cancer. Effective interventions in the early stage will be beneficial to improve the prognosis of liver cancer patients and reduce the global burden. Therefore, it is urgent to develop new diagnostic methods to improve the diagnosis and management of liver cancer. Nanotechnology has become a new frontier subject in medical detection along with the application of nanomaterials in the manufacture of drug carriers, diagnostic tools, and therapeutic devices. Many studies have shown that nanoparticles (NPs) can be applied to the clinical diagnosis of liver cancer in combination with existing technologies, providing a new method for the early diagnosis of liver cancer. In this review, we elaborate on the theoretical basis and characteristics of NPs in the diagnosis of liver cancer, and the research progress and prospects of NPs in the diagnosis of liver cancer are summarized. Hepatocellular carcinoma ; Nanoparticle ; Cancer research ; Medicine ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Liver Disease Diagnosis and Treatment
Authors: Udo Schmidt | Marcus Wilke | Martin Leimbach | Andreas Bund
Source: Journal of Applied Electrochemistry (article, 2024-11-07)
Field: Chemistry — Electrochemistry

Investigation of the electrochemical conversion of brighteners during nickel electrodeposition, Part 1: chemical analysis by mass spectrometry Abstract Results of an investigation of the action of various pyridinic and acetylenic brighteners during the electrodeposition of nickel are reported here. The focus was on the qualitative and quantitative analysis of the individual compounds 1-(3-sulphopropyl)-pyridinium betaine (PPS) and sulphopropylated 2-butyne-1,4-diol (HBOPS) and their reaction products. High performance liquid chromatography (HPLC) with a mass spectrometric detector (HPLC-MS) and a diode array detector in the UV range (HPLC-UV) were used to examine the various additives and the cathodic reaction products. PPS is almost completely hydrogenated to the piperidine compound (3-piperidin-1-yl-propane-1-sulphonate, PIPS) at the catalytically active nickel electrode; as intermediate products, only tetrahydrogenated pyridine (THPPS) compounds occur in the solution, in low concentrations. The entire hydrogenation chain takes place on the surface; partially hydrogenated products are either not desorbed at all or only desorbed in small quantities. Further by-products are dimers and after ring cleavage a pentylamine derivative {3-(pentylamino)-1-propanesulphonic acid, PAPS}. Via the olefinic intermediate stage, the butynediol compound (HBOPS) reacts to become sulphopropylated butanediol. After elimination of water, this forms butanoxy-propanesulphonate in a further hydrogenation step. Graphical Abstract Nickel ; Electrochemistry ; Mass spectrometry ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Electrode ; Organic chemistry ; Physical chemistry Electrochemical Analysis and Applications ; Oxidative Organic Chemistry Reactions
Authors: Dian Liu | Jixia Wang | Tao Hou | Yan Zhang | Han Zhou | Yaopeng Zhao | Liangliang Zhou | Cuiyan Cao | Yanfang Liu | Xinmiao Liang
Source: Journal of Advanced Research (article, 2024-10-24)
Field: Chemistry — Organic Chemistry

Dihydrokoumine, a dual-target analgesic with reduced side effects isolated from a traditional Chinese medicine A MOR partial agonist/M3R antagonist analgesic with reduced side effects was isolated from a traditional Chinese medicine. This study bestows dihydrokoumine as a new dual-target analgesic and as a potential lead compound in long-term pain management. Analgesic ; Dual (grammatical number) ; Traditional Chinese medicine ; Side effect (computer science) ; Medicine ; Traditional medicine ; Pharmacology ; Computer science ; Alternative medicine ; Art Chemical synthesis and alkaloids ; Pain Mechanisms and Treatments ; Alkaloids: synthesis and pharmacology
Authors: Amina Djerdjouri | Mohamed Abbad | Yacine Boumrah | Sonia Malik | Abdullah Makhzoum | Khelifi Lakhdar
Source: 3 Biotech (article, 2024-08-12)
Field: Materials Science — Biomaterials

Tapping the potential of Calotropis procera hairy roots for cardiac glycosides production and their identification using UHPLC/QTOF-MS Glycoside ; Agrobacterium ; Chemistry ; Botany ; Explant culture ; Transformation (genetics) ; Biology ; Chromatography ; In vitro ; Biochemistry ; Gene Phytochemistry and Bioactive Compounds ; Natural product bioactivities and synthesis ; Phytochemical Studies and Bioactivities
Authors: D. Keith Roper | Jin-Woo Kim | Ricardo R. Romo | Joseph Batta‐Mpouma
Source: IEEE Open Journal of Nanotechnology (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Optical and Infrared Activity of Nanosphere Dimers Attributed to Dimer Geometry Enhanced optical and infrared activity of subwavelength metal nanoparticles is key to their use in optoelectronics, spectroscopy, and sensing. The present work compared spectra of nanosphere dimers merged by centrifuging gold nanospheres with corresponding simulated nanoscale dimers. Geometric features of the nanosphere dimers were related to corresponding optical and near-infrared activity through simulation. Differences in optical and infrared activity of the nanosphere dimers were largely attributable to changes in the radius of the nanosphere and the radius of the conductive junction between merged nanospheres. The features observed in the experimental spectra were attributed to a select number of dimers exhibiting predominantly optical and infrared activity, consistent with observations made in the corresponding transmission electron microscope image. The preparation and simulation methods in the present work appear useful to guide design, fabrication, and implementation of sustainably-synthesized nanosphere dimers with desired optical features for optoelectronic, spectroscopic, and sensing applications. Materials science ; Dimer ; Nanosphere lithography ; Infrared ; RADIUS ; Spectroscopy ; Infrared spectroscopy ; Nanoparticle ; Optoelectronics ; Fabrication ; Nanotechnology ; Molecular physics ; Optics ; Chemistry ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Nanoparticles: synthesis and applications
Authors: Awwad A. Radwan | Fars K. Alanazi | Anas M. Abdel Rahman
Source: Preprints.org (preprint, 2024-02-13)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Molecular Modeling of Benzofuran-8-Hyroxyquinoline Hybrids as Multi-Target Inhibitors and Potential Anti-Alzheimer’s Disease Cholinesterase (ChE) and secretase (BACE) inhibitors, and fibril- and &amp;beta;-amyloid-suppressing medicines are used to treat Alzheimer's disease (AD) symptomatically. The prevalence and complex nature of AD have increased the urgent need for multi-targeted directed ligands (MTDLs). This is because MTDLs can prevent potential drug-drug interactions during poly-therapy and have a better therapeutic profile than single targeted agents. Using piperazine linker or spacer and two primary scaffolds, benzofuran and 8-hydroxyquinoline, a unique class of multi-targeted medicines was recently reported by our group. These compounds showed re-markable effectiveness in inhibiting A&amp;beta;1-42 aggregation and acting as iron chelators.The results prompted us to synthesize an additional series of compounds as multimodal anti-AD agents and investigate its inhibitor activities to ChE (AChE/BChE) and BACE1 enzymes. The resulting in-hibitory effects suggested that the compounds under study might be used to improve cognitive function. The docking analysis' findings revealed that the compounds bind to AChE and BChE by forming H-bond interactions with amino acid residues at binding sites and &amp;micro;-stacking inter-actions with aromatic residues, whereas the binding to BACE1 only revealed H-bond interac-tions with amino acid residues at binding sites. Benzofuran ; Hybrid ; Disease ; Computational biology ; Chemistry ; Pharmacology ; Biology ; Medicine ; Stereochemistry ; Botany ; Internal medicine Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles ; Synthesis and Characterization of Pyrroles
Authors: Samir M. El Rayes | Ibrahim A. I. Ali | Walíd Fathalla | Mohamed A. Ghanem | Afaf H. El‐Sagheer | Mohamed S. Nafie
Source: ACS Omega (article, 2024-07-16)
Field: Chemistry — Organic Chemistry

Synthesis of <i>N</i>-Alkyl-3-[2-oxoquinolin-1(2<i>H</i>)-yl]propanoic Acid Derivatives and Related Compounds: Cytotoxicity and EGFR Inhibition of Some Propanamide Derivatives A series of 20 new structure-modified quinolin-2-one derivatives were prepared for biological evaluation. This was successfully achieved based on chemoselective reactions of heterocyclic amides with acrylic acid derivatives, which gave 3-[2-oxoquinolin-1-(2<i>H</i>)-yl] propanoic acid derivatives (N-substitution via a unique behavior). The ester was reacted with hydrazine to afford the corresponding hydrazide. Both the corresponding ester and hydrazide were used as building blocks to modify the quinolone structure and give <i>N</i>-hydroxyl propanamides, oxadiazoles, and thiosemicarbazides. The corresponding carboxylic acid and hydrazide were used to prepare several amides: <i>N</i>-alkyl-3-[2-oxoquinolin-1(2<i>H</i>)-yl]propanamides via azide and dicyclohexyl carbodiimide coupling methods. Among derivatives, compound <b>9e</b> exhibited potent cytotoxicity against MCF-7 cells with an IC<sub>50</sub> value of 1.32 μM compared to doxorubicin with an IC<sub>50</sub> value of 1.21 μM. Additionally, it caused potent EGFR inhibition by 97% with an IC<sub>50</sub> value of 16.89 nM compared to Erlotinib with an IC<sub>50</sub> value of 29.8 nM. Finally, the binding mode of compound interactions toward EGFR was highlighted using a molecular docking study; compound <b>9e</b> exhibited good binding affinity with a binding energy of -17.89 kcal/mol, and it formed H-bond interactions with Met 769 as the key amino acid of interaction. Accordingly, compound <b>9e</b> may be developed as an EGFR-oriented chemotherapeutic antibreast cancer agent. Propanoic acid ; Cytotoxicity ; Chemistry ; Alkyl ; Acrylic acid ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry ; In vitro ; Biochemistry ; Polymer Synthesis and Biological Evaluation ; Cancer therapeutics and mechanisms ; Chemical Synthesis and Analysis