jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mashael M. Barqi | Akhoon Asrar Bashir | Muh ibnu sholeh | Mohammed R Eletmany
Source: International Journal of Current Research in Science Engineering & Technology (article, 2024-09-27)
Field: Chemistry — Organic Chemistry

Recent Developments in Pyranopyrazole Derivatives: Synthesis, Reactions, and Potential Pharmaceutical Applications In the recent years the science of assembling heterocyclic ring has made enormous strides.Heterocyclic compounds consist of very important key compounds in organic chemistry.Due to their various pharmaceutical properties resulting many researchers are syntheses of these compounds.A number of drugs containing simple heterocyclic or a combination of different heterocyclic moieties have been used these days as anticancer, antibacterial and antifungal agents.Because of the heteroatoms in the heterocycle compounds they are playing very role in the organic chemistry.The presence of nitrogen atoms in the cyclic compounds increased their pharmaceutical efficiency which we can find in many natural compounds like vitamins, hormones and enzymes.The compounds which consist of five and six membered heterocyclic nitrogen containing systems such aspyrazole, imidazole, trizoles, thiozolidine, pyrazolidine etc. as far by the most important in the ongoing research for more efficacious drugs in the fields such as antibacterials, antifungal, anti-inflammatory, diuretics, antirheumatics and antihistaminic.Here we will shed light on Synthesis, Reactions and Biological Applications of Pyrazolopyrimidine Derivatives. Biochemical engineering ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Computer science ; Materials science ; Engineering Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Mody Albalawi
Source: Egyptian Journal of Chemistry (article, 2024-05-13)
Field: Chemistry — Organic Chemistry

The recent outstanding medicinal activity of 2- (aryl/heteroaryl) thiazolidine-4-one derivatives as antituberculous agents Indeed, the scaffold of thiazolidin-4-one (4-oxo-thiazolidine) has garnered significant interest in the medicinal chemistry due to its versatility and diverse biological activities, including potential applications in anti-tuberculosis (anti-TB) drug discovery. Its structural properties enable modifications, facilitating the development of various small molecules with desirable pharmacological properties. The review outlines the various medical uses, (anti-TB properties), of thiazolidin-4-derived compounds over the past two decades, highlighting promising candidates such as 53a, 53b, and 53d, which have demonstrated MICs (0.05-0.2) μg/ml against the strain of M. TB H37Rv, along with compound 108 exhibiting a MIC of 0.36 mM. Additionally, compounds 55b, 56, 54k and 54i have shown full effectiveness against Mycobacterium TB (H37Ra), with MIC (0.031-0.125) μg/ml. Acidomycin has exhibited high activity against MDR and XDR as a various strains. This review also explores SAR of the tested compounds and their potential targets. Thiazolidine ; Aryl ; Combinatorial chemistry ; Pharmacology ; Traditional medicine ; Medicine ; Chemistry ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Source: Angewandte Chemie International Edition (article, 2024-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphical Abstract: Angew. Chem. Int. Ed. 41/2024 Zinc Ion BatteriesShujiang Ding, Hongyang INT ; Chemistry ; Computer science ; Programming language Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic Chemistry Cycloaddition Reactions
Authors: Rasha A. Azzam | Mona M. Seif
Source: Advances in Basic and Applied Sciences (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Chemistry and Biological Activities of Ethyl-2-benzothiazolyl Acetate and its Corresponding Hydrazides This review article explores the synthesis and diverse reactions of ethyl-2-benzothiazolyl acetate and its corresponding hydrazide derivatives. The study presents a comprehensive investigation into various synthetic methodologies, demonstrating the versatility of these compounds in generating diverse chemical entities. The synthesis of ethyl-2-benzothiazolyl acetate involves several methods, including reactions with 2-aminothiophenol, ethyl cyanoacetate, ethyl ethoxycarbonylacetimidate hydrochloride, and diethyl malonate. Additionally, cyanomethylene benzothiazole can be converted to ethyl-2-benzothiazolyl acetate. These methods offer various pathways to achieve the desired compound with notable yields. Furthermore, detailed synthesisof 2-benzothiazolyl acetohydrazide from ethyl-2-benzothiazolyl acetate through reactions with hydrazine hydrate or by reacting 2-aminothiophenol with cyanoacetohydrazide was also descried. The subsequent derivatization of 2-benzothiazolyl acetohydrazide and its derivatives through various reactions highlights the potential for creating diverse chemical scaffolds. The study explores the reactions of these compounds with various reagents, including aromatic aldehydes, 1,2,4-triazole, cinnamyl alcohol, hydroxybenzaldehyde, and more. The resulting compounds exhibit a range of structural and functional diversity. Moreover, the review systematically examines the diverse biological activities demonstrated by these compounds. The exploration of these activities extends to their potential applications in various fields, such as pharmaceuticals, and materials science. Additionally, the synthesis of fluorescent sensors and potential inhibitors for enzymes is discussed. Chemistry ; Ethyl acetate ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Source: Letters in Applied NanoBioScience (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

Antimicrobial and Antifungal Evaluation of Some Novel Thiazolidin-4-one Scaffold Bearing Compounds A series of novel hybrid Thiazolidinone derivatives 4, 5 (a-e) were designed and synthesized by combining more than one bioactive scaffold. All synthesized compounds were tested for their in vitro antimicrobial activity against gram-positive and gram-negative bacteria, including strains such as S. aureus (MTCC-737), P. aeruginosa ((MTCC-424), and Salmonella typhi (MTCC531). The antifungal activity was also screened for fungal strain C. albicans (MTCC-3378) against the reference drug Ciprofloxacin. Compounds 1, 3, 8, and 9 were proved to show the highest activity against all bacterial and fungal strains at 500 μg/mL with Zone of Inhibition 15.22±0.08 - 19.93±0.09. The substitution with electron-donating groups on the phenyl ring decreases the antimicrobial activity, whereas the presence of the nitro group shows no antifungal activity. Chloro-substituted compounds 3 and 8 exhibited significant inhibition. Antifungal ; Antimicrobial ; Bearing (navigation) ; Scaffold ; Chemistry ; Combinatorial chemistry ; Microbiology ; Biology ; Organic chemistry ; Computer science ; Medicine ; Biomedical engineering Synthesis and biological activity ; Synthesis of Tetrazole Derivatives
Authors: Caroline Marchi | Christine Cavazza | Stéphane Ménage
Source: Journal of Inorganic Biochemistry (review, 2024-09-19)
Field: Chemistry — Inorganic Chemistry

EcNikA, a versatile tool in the field of artificial metalloenzymes This review describes the multiple advantages of using of Ec NikA, a nickel transport protein, in the design of artificial metalloenzymes as alternative catalysts for synthetic biology. The rationale behind the strategy of artificial enzyme design is discussed, with particular emphasis on de novo active site reconstitution. The impact of the protein scaffold on the artificial active site and thus the final catalytic properties is detailed, highlighting the considerable aptitude of hybrid systems to catalyze selective reactions, from alkene to thioether transformations (epoxidation, hydroxychlorination, sulfoxidation). The different catalytic approaches – from in vitro to in cristallo – are compared, revealing the considerable advantages of protein crystals in terms of stabilization and acceleration of reaction kinetics. The versatility of proteins, based on metal and ligand diversity and medium/physical conditions, are thus illustrated for oxidation catalysis. • Combining an artificial active site with NikA, an E. coli nickel transport protein. • The protein scaffold decouples the activity of the artificial active site. • Compared to in-solution conditions, the protein scaffold stabilizes ligand topology. • An in cristallo approach leads to greater stabilization than the in vitro approach. • Reaction mechanisms are accessible thanks to X-ray crystallography. Chemistry ; Catalysis ; Thioether ; Combinatorial chemistry ; Alkene ; Ligand (biochemistry) ; Active site ; Biochemical engineering ; Artificial enzyme ; Nanotechnology ; Organic chemistry ; Biochemistry Metal-Catalyzed Oxygenation Mechanisms ; Metalloenzymes and iron-sulfur proteins ; Enzyme Catalysis and Immobilization
Authors: V. R. Patil
Source: African Journal of Biomedical Research (article, 2024-12-10)
Field: Chemistry — Organic Chemistry

IsatinAs AScaffold For Anticancer Drug Development,Mechanistic Insights, And Therapeutic Applications Isatin derivatives have received considerable attention in recent years as potential anticancer agents because of their potential to modulate several molecular targets implicated in cancer cell propagation. The present systematic review analyzes articles published from 2011-2020, which focused on the findings of the anticancer effects of isatin derivatives. 180 articles were identified from electronic databases and other sources before the records were further screened according to the selection criteria. The current study involved a total of 20 samples for both qualitative and quantitative analyses. From the foregoing discussions, the principal anticancer processes of isatin derivatives include apoptotic, cell cycle, DNA, ROS, and autophagy activities. 5-Fluoroisatin emerges as a highly potent apoptotic inducer via caspase-3 activation in both MCF-7 and A549 cell lines (IC50 = 2.5 µM). Mitochondria were targeted in HepG2 and HeLa cells with Isatinoxime with an IC50 of 3.1 µM for disruption of the mitochondrial membranes, N-Methyl-isatin bound DNA, specifically in prostate cancer cells with an IC of 1.8 µM. Other derivatives the Isatinthiosemicarbazone, caused the formation of ROS, while Halogenated isatin affected topoisomerase II activity in leukemia cells. Isatin conjugated with peptide moiety was found to inhibit both EGFR and VEGFR signaling pathways in cancer cells of liver and lung cancers. Anticancer drug ; Drug ; Drug development ; Pharmacology ; Medicine Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Monoclonal and Polyclonal Antibodies Research
Authors: Nikolay Kosinov
Source: Journal of Chemical Education (article, 2024-09-24)
Field: Materials Science — Materials Chemistry

Learning Catalysis through Analyzing Raw Catalytic and Characterization Data Catalysis is an important discipline in modern chemistry and chemical engineering curricula. However, the interdisciplinary nature of catalysis poses significant challenges for teaching, particularly in organizing practical education. This article introduces a problem-based group assignment for a master’s course on catalysis. In this open-ended assignment, the student groups receive real data sets of raw kinetic and characterization results. Their task is to analyze and cross-reference the data, describe their findings in a concise report and presentation, and provide recommendations for further development of the catalytic system. The assignment helps students practice essential skills of complex data analysis and establishing structure–performance relationships, preparing them to tackle real-world challenges in catalysis. The assessment results indicate that the students have mastered these concepts. Finally, student feedback surveys demonstrate that the assignment is well-received by the students. Catalysis ; Raw data ; Characterization (materials science) ; Raw material ; Chemistry ; Chemical engineering ; Nanotechnology ; Computer science ; Materials science ; Organic chemistry ; Engineering Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis ; Surface Chemistry and Catalysis
Authors: Gilda Padalino | Katrina Duggan | Luis A. J. Mur | Jean‐Yves Maillard | Andrea Brancale | Karl F. Hoffmann
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-07-15)
Field: Chemistry — Organic Chemistry

2,3-bis (phenylamino) quinoxaline - containing compounds display potent activity against Methicillin-resistant <i>Staphylococcus aureus</i> , <i>Enterococcus faecalis</i> and their biofilms Abstract Antimicrobial resistance remains a global challenge threatening the ability to control diseases caused by bacterial infections. Here, we explored the antimicrobial activity of 2,3-N,N-diphenyl quinoxaline derivatives against representative Gram-positive, Gram-negative and Mycobacterium species. Two quinoxaline derivatives (compounds 25 and 31 ) demonstrated particularly potent activity against most Staphylococcus aureus , Enterococcus faecium and Enterococcus faecalis strains tested (MIC values between 0.25 to 1 mg/l). These compounds also demonstrated potent antibacterial activity against methicillin-resistant S. aureus (MRSA) and vancomycin-resistant E. faecium/E. faecalis (VRE) strains. Against an extensive panel of clinically relevant isolates, they further showed comparable or better activity to four currently used antibiotics (vancomycin, teicoplanin, daptomycin and linezolid). Finally, they performed better in preventing S. aureus and E. faecalis biofilm formation when compared to several other antibiotics. In conclusion, these two quinoxaline derivatives have promising activities that could be further explored as part of efforts to identify urgently needed new antibacterial agents. Enterococcus faecalis ; Staphylococcus aureus ; Microbiology ; Biofilm ; Quinoxaline ; Methicillin-resistant Staphylococcus aureus ; Chemistry ; Enterococcus ; Biology ; Bacteria ; Antibiotics ; Organic chemistry Synthesis and Biological Evaluation ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Siva Jyothi Buggana | Bhooma Shirisha | Indira Rani N | Buggana Siva. Jyothi
Source: International Journal of Research Publication and Reviews (article, 2024-09-01)
Field: Chemistry — Organic Chemistry

Pyrrole-Indoline-2-Ones as Aurora Kinase Inhibitors: Pharmacophore Modeling, 3D QSAR Studies and Molecular Dynamics Pharmacophore ; Quantitative structure–activity relationship ; Indoline ; Pyrrole ; Aurora kinase ; Chemistry ; Molecular dynamics ; Kinase ; Computational biology ; Stereochemistry ; Computational chemistry ; Biology ; Biochemistry ; Organic chemistry ; Cell Synthesis and Reactivity of Heterocycles ; Microtubule and mitosis dynamics ; Porphyrin and Phthalocyanine Chemistry
Authors: Vladimir Bystrov
Source: Research Square (preprint, 2024-02-15)
Field: Materials Science — Biomaterials

Features of molecular self-assembled helix peptide nanotubes based on some amino acids molecules and their dipeptides: molecular modelling studies Abstract The paper considered the structural and dipole moments features of some amino acids that are important in the formation of the di-peptides and peptide nanotubes on their basis. The influence of the features of their chirality (left L and right D) and the alpha-helix conformations of amino acids also were taken into account. In particular, amino acids with aromatic rings were considered, such as phenylalanine (Phe/F), and branched-chain amino acids (BCAAs) Isoleucine (Ile/I), Leucine (Leu/L), as well as corresponding dipeptides based on them. On their basis, the features and properties of dipeptide structures and peptide nanotubes (PNTs) were investigated using computational molecular modeling and quantum-chemical semi-empirical calculations. Their polar, piezoelectric and photoelectronic properties and features were studied in details. The results of calculations of dipole moments and polarization, as well as piezoelectric coefficients and band gap width, for different types of helical peptide nanotubes are presented. The calculated values of the chirality indices of various nanotubes are given, depending on the chirality of the original dipeptides - the results obtained are consistent with the law of changes in the type of chirality as the hierarchy of molecular structures becomes more complex. Calculations were also carried out on the influence of water molecules in the internal cavity of nanotubes on their physical properties. Comparison of the results of these calculations by various computational chemistry methods with the available experimental data were also be given. Molecule ; Helix (gastropod) ; Peptide ; Chemistry ; Amino acid ; Stereochemistry ; Biochemistry ; Biology ; Organic chemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Polydiacetylene-based materials and applications
Authors: Ahsan Ali Khan | Muhammad Haris | Sobia Haris | Farah Deeba | Mashal Tamsil | Tayaba Basharat | Muhammad Jehangir Khan
Source: Proceedings of Shaikh Zayed Medical Complex Lahore (article, 2024-09-30)
Field: Chemistry — Organic Chemistry

Investigating the Mechanisms and Therapeutic Applications of Chalcones Introduction: Chalcones, are a group of organic compounds containing two aromatic rings bridged by a three-carbon -a, ?; unsaturated carbonyl system. This attracted much attention because of their versatility in pharmacological profiles. Aims &amp; Objectives: To investigate the therapeutic efficacy of a particular chalcone derivative, namely (E)-1-(4- bromophenyl)-3-(4-chlorophenyl) prop-2-ene-1-one. Place and Duration of Study: It was conducted in the Pharmacology Laboratory of the Institute of Basic Medical Sciences, Khyber Medical University, Peshawar, and the University of Malakand for about one year. Material &amp; Method: This was a lab-based experimental study. The therapeutic efficacy of a chalcone derivative, (E)-1- (4-bromophenyl)-3-(4-chlorophenyl) prop-2-ene-1-one was assessed through an experiment on pain and inflammation in mice. Claisen-Schmidt condensation reaction and spectroscopic tools were used. Results: Pharmacological data proved a significant decrease in pain and inflammation as compared to Diclofenac Sodium. Reduction of 75.20% in acetic acid-induced writhing as compared to 84.4% with Diclofenac. After 3 hours, there was 67.08% reduction in edema. Conclusion: This study provides evidence that chalcone derivatives in moderation may be effective and safer than present-day drugs that address pain and inflammation. This result may need to be further clinically related to potentially translate them in different patient populations in terms of efficacy and safety. Computer science ; Psychology Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Svetlana V. Kostyuk | Elena M. Malinovskaya | Pavel E. Umriukhin | Elena V. Proskurnina | Elizaveta S. Ershova | Larisa V. Kameneva | Ekaterina A. Savinova | Ilya I. Voronov | Olga A. Kraevaya | Pavel A. Troshin | Т А Салимова | Sergey I. Kutsev | Natalia N. Veiko
Source: Frontiers in Bioscience-Landmark (article, 2024-12-03)
Field: Chemistry — Organic Chemistry

Cytoprotective Effects and Intranuclear Localization of Sulfur-Containing Derivative of Buckminsterfullerene An increase in antioxidant protection, activation of repair genes, anti-apoptotic genes, progression of the cell cycle, and a decrease in the level of oxidative damage, and DNA breaks in cells indicates the cytoprotective properties of F1. Buckminsterfullerene ; Derivative (finance) ; Sulfur ; Chemistry ; Fullerene ; Organic chemistry Fullerene Chemistry and Applications ; Free Radicals and Antioxidants ; Synthesis and Properties of Aromatic Compounds
Authors: Jawarkar SG | Game MD
Source: International Journal of Pharmaceutical Quality Assurance (article, 2024-03-25)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Antimicrobial Activity of Novel 2-Azetidinones Compounds A series of 2-azetidinone derivatives were synthesized by the formation of triazole, followed by synthesis of Schiff’s bases by condensation of various substituted aldehydes. The Schiff’s bases further reacted to chloroacetyl chloride in the presence of triethyl amine, and undergoes cyclocondensation to give substituted 3-chloro-1-(3-mercapto-5-((5-methoxy-1H-indol-1-yl)methyl)-4H-1,2,4-triazol-4-yl)-4-phenylazetidin-2-one which on further reaction with ethyl chloroacetate, gives substituted ethyl 2-((4-(3-chloro-2-oxo-4-phenylazetidin-1-yl)-3-((5-methoxy-1H-indol-1-yl)methyl)-4,5-dihydro-1H-1,2,4-triazol-5-yl)thio)acetate. Synthesized compounds were by characterized by fourier-transform infrared (FTIR), nuclear magnetic resonance (NMR) (1H, 13C), and mass spectroscopy. All synthesized compounds were evaluated for its in-vitro antimicrobial activity against Gram-positive and gram-negative bacterial as well as fungal strains. The antimicrobial activity results revealed that A-VI, A-IX, A-XVIII, displayed equipotent activity when compared with the standard drug. The compounds with p-chloro and p-nitro group exhibited the most potent antimicrobial agent. Antimicrobial ; Characterization (materials science) ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Organic chemistry ; Materials science Synthesis of β-Lactam Compounds
Authors: Rukya Naik | Gamidi Rama Krishna | Jyothi Kumari | Dharmarajan Sri | Srinivas Basavoju
Source: Research Square (preprint, 2024-02-06)
Field: Chemistry — Organic Chemistry

A Green one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF 4 : their in vitro and in silico anti- TB studies Abstract A simple and effective three-component one-pot green methodology was employed for the synthesis of a new thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidine derivatives using [Bmim]BF 4 ionic liquid via [3 + 2] cycloaddition reaction. It is an environmentally benign, column chromatography-free, shorter reaction time, good yield and easy product isolation method. The synthesized compounds 10a-x , were thoroughly characterized by using various spectroscopic methods like FT-IR, 1 H NMR, 13 C NMR, Mass spectrometry and finally by single crystal X-ray diffraction method. In vitro anti-tubercular (anti-TB) activity studies were carried out on these synthesized compounds, and they showed good to moderate anti-TB activity against Mycobacterium tuberculosis H37Rv strain. The compound 10a exhibited good anti-TB activity, with an MIC (Minimum Inhibitory Concentration) value of 12.5 µg/mL, and the compounds 10m, 10o and 10r showed moderate activity with an MIC value of 25.0 µg/mL. Remaining compounds exhibited poor activity against Mycobacterium tuberculosis . Ethambutol, rifampicin and isoniazid were used as standard drugs. Furthermore, in silico molecular docking experiments on the TB protein (PDB ID: 1DF7) were carried out to understand the binding interactions, and they showed least binding energy values ranging from − 8.9 to -7.2 kcal/mol. Thiazolidine ; In silico ; In vitro ; Component (thermodynamics) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Mathematics ; Biochemistry ; Physics Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of heterocyclic compounds