jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jamal Sayeedha Tabassum S | Predhanekar Mohamed Imran | T. K. Shabeer | Attar Kubaib | I. Salim Meeran
Source: Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry : (article, 2024-05-21)
Field: Chemistry — Organic Chemistry

Desing and In Silico Validation of Vitamin B5 and Its Derivatives As A Potential Target Against Cyclophilin A (CyPA) The title molecule (N-(2,4-dihydroxy-3,3-dimethylbutyryl)b-alanine), DDBBA and its derivatives were selected for theoretical investigations viz geometry optimization, ADME profiling, binding affinity using quantum-mechanical calculations and modelling simulation tools. Geometry optimization by Gaussian 09 program revealed the stability and electrophilic nature of the investigated molecules. In order to depict the charge density distributions that may be related to biological activity, the contour maps of HOMO-LUMO as well as the associated chemical descriptors such as chemical potential (µ), electronegativity (χ), electrophilicity (ω), hardness (η) and softness (σ) were explored. Utilizing molecular docking, the antiviral, antibacterial, and anticancer activities was examined. The docked molecules showed strong propensity for binding to 2HQ6 cancer protein active sites. Vit B5-CH=CF2 and VitB5-CCl3 showed lowest binding energies (-5.861 and -5.478 kcal/mol) and low inhibition constant values (1.43 M). Studies on the (NBO) natural bond orbital, the Mulliken population, and the Fukui function were all analyzed. Further, the interactions between the derivatives and other molecules were studied using Hirshfeld surface analysis. Natural bond orbital ; Chemistry ; Mulliken population analysis ; ADME ; Computational chemistry ; Electronegativity ; HOMO/LUMO ; Density functional theory ; Docking (animal) ; Molecule ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Hamza Fadhil Hamza | May Mohammed Jawad Al-Mudhafar
Source: Iraqi Journal of Pharmaceutical Sciences ( P-ISSN 1683 - 3597 E-ISSN 2521 - 3512) (article, 2024-06-29)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of New 5-Fluoroisatin-Chalcone Conjugates with Expected Antimicrobial Activity Pathogenic microorganisms are becoming more and more resistant to antimicrobial agents. So the synthesis of new antimicrobial agents is very important. In this work, new 5-fluoroisatin-chalcone conjugates 5(a–g) were synthesized based on previous research that showed the modifications of the isatin moiety led to the synthesis of many derivatives that have antimicrobial activity. 4-aminoacetophenone reacts with 5-fluoroisatin to form Schiff base (3), which in turn reacts with two different groups of aromatic (carbocyclic and heterocyclic) aldehydes 4(a–g) separately to form the final compounds 5(a–g). Proton-nuclear magnetic resonance (¹H-NMR) and Fourier-transform infrared (FT-IR) spectroscopy were used to confirm the chemical structures of the newly prepared compounds. Finally, the final compounds, 5-fluoroisatin-chalcone conjugates 5(a–g), were screened for their antimicrobial activities and compared with three different references: vancomycin, ciprofloxacin, and fluconazole. They appeared to be good candidates as antibacterial agents against E. coli and S. aureus as well as antifungal agents against C. albicans. In general and for comparison, the antifungal activity of the final compounds 5(a–g) was more potent than their antibacterial activity. Finally, for the antimicrobial activity, the most active compound of these series was compound 5e, while compound 5g was the least active one. Antimicrobial ; Chalcone ; Isatin ; Chemistry ; Moiety ; Antibacterial activity ; Combinatorial chemistry ; Candida albicans ; Aspergillus niger ; Proton NMR ; Organic chemistry ; Stereochemistry ; Bacteria ; Biochemistry ; Microbiology ; Biology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Reactions of Organic Compounds
Authors: Monika Barsagade
Source: Journal of chemical health risks (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Utilization of Heterocyclic Moieties for the Development of Anti-Microbial Agent to Combat Resistance Antimicrobial resistance (AMR) poses a significant global health challenge, threatening the effectiveness of current treatment regimens and necessitating the development of novel antimicrobial agents. This review provides a comprehensive overview of AMR, encompassing its mechanisms, epidemiology, and societal impact. We explore the evolution of resistance in major pathogens, emphasizing the urgent need for new therapeutic strategies. Key approaches to combating AMR, including antibiotic stewardship and infection prevention, are discussed alongside promising advancements in antimicrobial drug discovery and development. The role of innovative technologies such as genomics and synthetic biology in accelerating the identification and optimization of novel antimicrobial agents is highlighted. Ultimately, this article underscores the critical importance of collaborative efforts across disciplines to mitigate the AMR crisis and ensure sustainable healthcare practices for future generations. Heterocyclic moieties are often combined with other functional groups or modified to enhance their antimicrobial activity and reduce resistance. DOI:https://doi.org/10.52783/jchr.v14.i2.7434 Combinatorial chemistry ; Chemistry ; Resistance (ecology) ; Biology ; Ecology Synthesis and biological activity
Authors: Zufeng Wang Zufeng Wang | Hongyi Wang Hongyi Wang | Zhiying Zhao Zhiying Zhao | Yu Zhu | Youer Deng Youer Deng | Xiaolong Li Xiaolong Li | Dan Zeng Dan Zeng | Yachun Liu Yachun Liu | Chao Zhang and Zaihui Fu Chao Zhang and Zaihui Fu
Source: Journal of the chemical society of pakistan (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Activation of C(SP3)–H Bonds Promoted Oxidation of Sulfides by O2 Under Catalyst-Free Conditions Oxidation of organic sulfides is a significant reaction due to its application in many fields. Herein, we have developed a novel catalyst-free oxidation of organic sulfides by O2 under relatively mild conditions. The choice of the procedure was based on the well-acknowledged reactivity of the active C(sp3)-H bond of organic compounds to form the corresponding alkyl carbon free radicals (Rand#183;) in the presence of O2. The results showed that hydrocarbons such as tetrahydronaphthalene (THN) and cumene possessing the active C(sp3)-H bonds due to their lower bond dissociation energy (BDE), as a solvent, markedly promoted this catalyst-free sulfoxidation. It has been proved that reactive oxygen species (ROS) in this reaction are alkyl-peroxide radicals that are produced from Rand#183;, which is derived from the homolytic cleavage of the active C(sp3)-H bond with the help of heating and dioxygen, and further its activation of molecular oxygen. On this basis, combined with the DFT calculation of the activation energy of two reaction pathways, a possible reaction mechanism is proposed. The work provided a green synthesis approach of sulfoxide and sulfone compounds, and a scientific basis for a green process of ultra-deep desulfurization of fuel oils. Catalysis ; Chemistry ; Medicinal chemistry ; Organic chemistry Chemical Synthesis and Reactions ; Sulfur-Based Synthesis Techniques ; Oxidative Organic Chemistry Reactions
Authors: Song Yao Lv | Li Ping Cheng
Source: Future Medicinal Chemistry (article, 2024-05-22)
Field: Chemistry — Organic Chemistry

Design, synthesis and inhibition evaluation of novel chalcone amide α-glucosidase inhibitors <b>Aim:</b> The purpose of this study is to design and synthesize a series of novel chalcone amide α-glucosidase (AG) inhibitors (<b>L1-L10</b>) based on virtual screening and molecular dynamics (MD) simulation. <b>Materials & methods:</b> Target compounds (<b>L1-L10</b>) were synthesized from 2-hydroxyacetophenone and methyl 4-formylbenzoate. <b>Results:</b> <i>In vitro</i> activity test shows that most compounds have good AG inhibition. Specially, compound <b>L4</b> (IC<sub>50</sub> = 8.28 ± 0.04 μM) had the best inhibitory activity, superior to positive control acarbose (IC<sub>50</sub> = 8.36 ± 0.02 μM). Molecular docking results show that the good potency of <b>L4</b> maybe attributed to strong interactions between chalcone skeleton and active site, and the torsion of carbon nitrogen bond in amide group. <b>Conclusion:</b> Compound <b>L4</b> maybe regard as a good anti-Type II diabetes candidate to preform further study. Chalcone ; Amide ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Pharmacology ; Biochemistry ; Biology Synthesis and biological activity ; Carbohydrate Chemistry and Synthesis ; Click Chemistry and Applications
Authors: Humphrey Sam Samuel | Gideon Okibe | Manasseh Ilumunter | David A. Undie | Esther Omeche | Fatima Mahmud
Source: Baghdad Journal of Biochemistry and Applied Biological Sciences (article, 2024-09-30)
Field: Materials Science — Biomaterials

Applications of Nanotechnology in Drug Delivery Systems Nanotechnology offers a revolutionary approach to drug delivery systems, with nanoparticles playing a central role. These particles, typically sized between 1 and 100 nanometers, possess unique properties that enhance medication effectiveness and reduce side effects. This article explores the key applications of nanotechnology in drug delivery. The ability to deliver drugs directly to target sites is a significant advantage. Nanoparticles can be engineered to navigate biological barriers and reach specific cells or tissues, minimizing damage to healthy areas. This targeted approach is particularly valuable in cancer treatment, where it can significantly reduce the cytotoxicity of chemotherapeutic drugs. Nanotechnology improves the solubility and bioavailability of poorly soluble drugs. By encapsulating drugs within nanoparticles, their absorption and therapeutic effect are significantly enhanced. Drug delivery ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers ; Advanced Drug Delivery Systems
Authors: Brenda Antunes Louriçal Paixão | Nathalia Biazotto Sá | Jardel Ramos da Encarnação | Joel dos Santos Batista | Letícia Oliveira Laier | Eduardo G.C. Neiva | Elson Almeida de Souza | Rodrigo Siqueira Melo | Willian Tássio Gomes Novato | Ismael C. Bellettini | José Wimo da Cruz | Paulo José Sousa Maia
Source: Research Square (preprint, 2024-09-26)
Field: Materials Science — Polymers and Plastics

Electrocatalyst for Ethanol Oxidation Reaction Based on Isatin-modified Chitosan Isatin ; Electrocatalyst ; Chitosan ; Ethanol ; Chemistry ; Catalysis ; Combinatorial chemistry ; Nuclear chemistry ; Organic chemistry ; Electrochemistry ; Electrode Conducting polymers and applications ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Aleksandra Radoičić | Sandra Šegan | Aleksandra Dramićanin | Dušanka Milojković‐Opsenica
Source: Current Analytical Chemistry (article, 2024-05-20)
Field: Chemistry — Spectroscopy

Hydrophilic Interaction Liquid Chromatography for the Analysis ofPharmaceutical Formulations Abstract: For a long time, Reversed-Phase Liquid Chromatography (RPLC) was the most dominant technique for the analysis of pharmaceutical compounds, but with poor efficiency in the separation of small polar molecules. From the efforts to solve the problem of insufficient retention of these molecules, during the last decades, a mode of liquid chromatography named Hydrophilic Interaction Liquid Chromatography (HILIC) has experienced vast expansion. It is based on the use of a highly hydrophilic stationary phase along with an aqueous mobile phase with high organic modifier content. In this review, the characteristics of stationary and mobile phases used in HILIC are described, and corresponding separation mechanisms are discussed. An overview of recently published papers dealing with the application of HILIC in analyzing pharmaceuticals in biological and non-biological samples is provided. Besides, the application of HILIC systems in the determination of the physicochemical properties of compounds is described. Chromatography ; Chemistry ; Hydrophilic interaction chromatography ; High-performance liquid chromatography Analytical Chemistry and Chromatography
Authors: Mario Orena
Source: Preprints.org (preprint, 2024-05-27)
Field: Chemistry — Organic Chemistry

Chiral non Aromatic Nitrogen-Heterocycles by Asymmetric Intramolecular Haloamination and Haloamidation This review deals with the functionalization of double bonds carried out in the presence of a chiral catalyst exploiting the intramolecular attack to haliranium ions by nucleophilic nitrogen of amides or carbamates prepared from achiral aminoalkenes, and the C-N bonds formation leads to highly enantioenriched non-aromatic heterocycles. A range of protocols are reported, emphasizing the synthesis of many natural and biologically active products of pharmacological interest prepared according to this methodology. Intramolecular force ; Nitrogen ; Chemistry ; Aromaticity ; Stereochemistry ; Organic chemistry ; Molecule Axial and Atropisomeric Chirality Synthesis ; Asymmetric Hydrogenation and Catalysis ; Chemical Reaction Mechanisms
Authors: Sergio Fernández | Virginia Arnáiz | D. Pérez | Yolanda Arroyo
Source: Preprints.org (preprint, 2024-02-16)
Field: Chemistry — Organic Chemistry

Current Scenario of Indole Marine-Derivatives: Synthetic Approaches and Therapeutic Applications Indole is a versatile pharmacophore widely distributed in bioactive natural products. This privileged scaffold has been found in a variety of molecules isolated from marine organisms such as algae and sponges. Among these, indole alkaloids represent one of the biggest, most promising family of compounds, having shown a wide range of pharmacological properties, including anti-inflammatory, antiviral and anticancer activities. The aim of this review is to show the current scenario of marine indole alkaloid derivatives, covering not only the most common chemical structures, but also new synthetic routes developed during the last years as well as promising therapeutic applications. Indole test ; Current (fluid) ; Computational biology ; Chemistry ; Biology ; Oceanography ; Stereochemistry ; Geology Synthesis of Indole Derivatives ; Marine Sponges and Natural Products
Authors: Lauren VanDee | Alyssa Teague | Taylor East | Kim Rhona Jacinto | Macie Carter | Jacey Totty | Paul D. Adams | Djamali Muhoza
Source: Biochemistry and Molecular Biology Education (article, 2024-06-15)
Field: Materials Science — Materials Chemistry

A cost‐effective enzyme kinetics and inhibition model for biochemistry education and research Enzyme kinetics and inhibition studies are crucial in biochemistry education and research. Conventional methods often require expensive equipment and reagents, potentially limiting their accessibility in limited resource settings. Our approach sought to develop a cost-effective experimental design for studying enzyme kinetics and inhibition. Lactase was chosen as a protein model and its activity was investigated by measuring glucose production from lactose hydrolysis. In the study, commercially available lactase pills were used as an enzyme source, while milk was used as a substrate. Instead of scientific equipment, glucometers were used to measure lactase activity. Enzyme kinetics were evaluated using Michaelis-Menten and Lineweaver-Burk plots. In the study, the effects of temperature, pH, and inhibitors were also investigated. The results of our study aligned with established enzyme kinetics theories and previous studies. Lactase showed temperature and pH-dependent activity, with decreased activity observed at both low and high extremes. Results also showed that galactose acts as a competitive inhibitor of lactase. The approach presented here offers a cost-effective procedure for studying enzyme kinetics and inhibition. It can act as a valuable tool for educational purposes and for preliminary research in settings with limited resources. Lactase ; Enzyme kinetics ; Kinetics ; Enzyme ; Chemistry ; Lactose ; Biochemistry ; Non-competitive inhibition ; Substrate (aquarium) ; Enzyme assay ; Limiting ; Biology ; Active site Enzyme Structure and Function ; Digestive system and related health ; Microbial Metabolic Engineering and Bioproduction
Authors: Menglin Peng | Yunhua Xie | Siyu Song | Zhilai Zhang | Yuanzheng Wei | Huimin Hu | Yongchao Wang | Fuchao Yu
Source: International Journal of Molecular Sciences (article, 2024-11-10)
Field: Chemistry — Organic Chemistry

NBS-Mediated C(sp2)-H Bond Chlorination of Enaminones: Using DCE as Chlorine Source Commercial DCE is excavated as both a "Cl" source and a solvent for the vinyl C(sp<sup>2</sup>)-H chlorination. The strategy involves a metal-free NBS-mediated C(sp<sup>2</sup>)-H chlorination of enaminones, and affords diverse, functionalized <i>α</i>-chlorinated enaminones with a <i>Z</i>-configuration. This mild and effective approach not only advances the vinyl C(sp<sup>2</sup>)-H chlorination, employing DCE as the "Cl" source, but also provides a new strategy for accessing chlorinated enaminone derivatives. Chlorine ; Chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Oxidative Organic Chemistry Reactions
Authors: Federico Javier Gaspar‐López | Víctor Lechuga‐Islas | Hugo Tlahuext | Gabriel Navarrete‐Vázquez | Rosa Moo‐Puc | Juan Bautista Chalé-Dzul | Antonio R. Tapia‐Benavides | Margarita Tlahuextl
Source: ChemistrySelect (article, 2024-07-12)
Field: Chemistry — Spectroscopy

Arsenate Stabilization via Dynamic Covalent Chemistry Abstract We report the synthesis of arsenic heterocycles derived from saccharides 2 – 4 and AsCl 3 . Compounds 5 and 6 are stable in aqueous solutions, DMSO, or methanolic solutions. However, NMR and HPLC studies revealed that intramolecular trans‐esterification processes leads to dynamic equilibria. Theoretical studies revealed that three arsenates and two arsoranes participate in these intramolecular equilibria and account for the experimental spectroscopy and HPLC results. Through the correlation between the experimental and theoretical 13 C NMR spectra, we proposed the speciation of arsenic Compounds 5 and 6 . Moreover, experimental and theoretical IR spectra demonstrated that arsenates 5 A and 6 A predominate in the solid state. QTAIM studies were performed to explain the chemical shifts in the 13 C NMR spectra. Biological studies suggest that the structural flexibility of Compounds 5 and 6 increase the cytotoxic and antiproliferative activities of these compounds. Intramolecular force ; Arsenate ; Chemistry ; Aqueous solution ; NMR spectra database ; Nuclear magnetic resonance spectroscopy ; Arsenic ; Spectroscopy ; Covalent bond ; Coordination complex ; Computational chemistry ; Physical chemistry ; Spectral line ; Organic chemistry ; Metal Molecular Sensors and Ion Detection ; Metal complexes synthesis and properties ; Electrochemical Analysis and Applications
Authors: V.P. Bhangale | Anita Ayre
Source: Pharmaceutical Sciences Asia (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Nitrosamine Impurities in Pharmaceuticals: Regulatory Landscape and Challenges Nitrosamine ; Environmental chemistry ; Business ; Chemistry ; Environmental science ; Carcinogen ; Biochemistry Analytical Methods in Pharmaceuticals ; Nitric Oxide and Endothelin Effects ; Antibiotics Pharmacokinetics and Efficacy
Authors: U Usha Rani | Sreedevi Adikay
Source: Indian Journal of Science and Technology (article, 2024-05-17)
Field: Chemistry — Organic Chemistry

Synthesis and Biological Evaluation of 3-(2-Benzoyl-4-chlorophenyl)-4H-spiro [indole-3,2-[1,3]thiazolidine]-2,4(1H)- dione Derivatives for Anti-tubercular and Antimicrobial Activities Objectives: To synthesize a new scaff fold of 3'-(2-Benzoyl-4-chlorophenyl)-4'H-spiro [indole-3,2'-[1,3] thiazolidine]-2,4'(1H)-dione derivatives and to assess the compounds for anti-tubercular and antimicrobial activities. Methods : A new series of 3'-(2-Benzoyl-4-chlorophenyl)-4'H-spiro [indole-3,2'- [1,3] thiazolidine]-2,4'(1H)-dione derivatives were prepared by synthesizing schiff’s bases followed by condensing schiff base with 2-mercaptopropanoic acid in the presence of zinc chloride. Synthesized compounds were characterized by IR, NMR and Mass spectral data. Their antimicrobial, antitubercular and also docking simulations were evaluated. Findings : Compound 3c (floro substituent) showed potent activity against Mycobacterium tuberculosis H37Rv with MIC value of 3.125 µg/ml when compared with standard Isoniazid. Compound 3c, 3d and 3f displayed better antimicrobial activity against used bacterial and fungal species with MIC range of 3-20µg/ml comparable to standard drugs ciprofloxacin and ketoconazole respectively. In silico studies revealed that compound 3c, 3f and 3d had a better binding affinity with M. tuberculosis enoyl-CoA hydratase EchA6 with ΔG values of -9.6kcal/mol, -9.4kcal/mol, and -8.6kcal/mol respectively comparable to isoniazid of -5.4kcal/mol. Compound 3c, 3f and 3d also displayed good binding affinity with DNA gyrase and lanosterol methylase. Novelty : Introducing benzoyl moiety to the thiazolidine ring potentiates the antitubercular and antimicrobial activity of spiro indole derivatives. Keywords: AntiTB, Antimicrobial, Molecular Docking, Spiro indole, Thiazolidine Thiazolidine ; Antimicrobial ; Indole test ; Chemistry ; Combinatorial chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Gajanand Sharma | Rajendra K. Sharma
Source: Biomeditsinskaya Khimiya (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Novel spiro[indoline-3,2′thiazolo[5,4-e]pyrimido[1,2-a] pyrimidine] derivatives as possible anti-dermatophytic and anti-candidiasis agent A novel series of 5'-benzylidene-3'-phenylspiro[indoline-3,2'-thiazolidine]-2,4'(1H)-diones 6a-d and spiro[indoline-3,2'-thiazolo[5,4-e]pyrimido[1,2-a]pyrimidin]-2(1H)-one 9a-d derivatives have been synthesized. All the newly synthesized compounds were evaluated for antifungal and anti-candidiasis activity by using Disc Diffusion and Modified Microdilution methods. The antimicrobial experiments have shown that the synthesized compounds demonstrated broad-spectrum antifungal activity in vitro. Among them, compounds 9a-9d had stronger antifungal activity against Trichophyton rubrum, Trichophyton mentagrophytes, and Candida albicans; compounds 6a-d also showed significant antifungal activity against selected fungal strains as compared to ketoconazole, the reference antifungal drug. The evaluation of antifungal activity against drug-resistant fungal variants showed that the designed compounds had significant antifungal activity against the tested variants. The combination of compounds (6a-d) and (9a-d) exhibited that the synthesized compounds had synergistic effects or additive effects. These results demonstrated that the synthesized compounds were putative chitin synthase inhibitors exhibiting broad spectrum antifungal activities. The present results indicate that novel spiro pyrimidine derivatives can be used as an active pharmaceutical ingredient for novel drug candidate for treatment of dermatophytosis and other fungal agents. Trichophyton rubrum ; Ketoconazole ; Chemistry ; Indoline ; Candida albicans ; Trichophyton ; Antimicrobial ; Antifungal drug ; Microbiology ; Antifungal ; Stereochemistry ; Organic chemistry ; Biology Synthesis and biological activity ; Antifungal resistance and susceptibility ; Synthesis and Biological Evaluation