jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Danao Kishor | Rokde Vidhi | T. Lokesh | Dhabarde Disha | K. Manish | D. M. Chetan | Baheti Jagdish | Zanwar Aarti
Source: Journal Of Biochemical Technology (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Development of Chalcone-Aspirin Conjugates: A Novel Approach for Antimicrobial Potential Traditional antibiotics are often restricted by resistance, adverse effects, and diminishing potency. Hybrid drug design, which combines two pharmacophores in a single molecule, offers a new alternative. Chalcones, flavonoid derivatives possessing α, β- unsaturated carbonyl system, exhibit antibacterial, anti-inflammatory, and antidiabetic properties. The Claisen-Schmidt condensation is used to synthesize the chalcones, which are then conjugated with aspirin fragments by esterification or amidat Pharmacophore ; Antimicrobial ; Antibiotics ; Drug ; Conjugated system Synthesis and biological activity ; Synthesis and Biological Evaluation ; Phytochemical compounds biological activities
Authors: Lo′ay A. Al-Momani | Ula A. Abu Shawar | Ayman H. Abu Sarhan | Rand Shahin | Panayiotis A. Koutentis | Mohammad Abu‐Sini | Nada J. Mohammad
Source: Preprints.org (preprint, 2025-02-11)
Field: Chemistry — Organic Chemistry

Green Synthesis, Characterization, and Biological Activity of 4-Aminoquinoline Derivatives: Exploring Antibacterial Efficacy, MRSA Inhibition, and PBP2a Docking Insights 4-Aminoquinoline derivatives were synthesized on a small scale using a novel microwave-assisted method, and scaled up in sealed tubes. The synthesis adhered to green chemistry principles, employing a solvent-free approach for both the reaction and purification. The purification was achieved through simple washing, no need for column chromatography. All reactions were conducted at temperatures between 90&amp;ndash;150 &amp;ordm;C within 90&amp;ndash;120 minutes, achieving yields of up to 95%. The products were characterized using FT-IR, 1H- and 13C-NMR spectroscopy, and HR-MS spectrometry. Antibacterial and antifungal activity testing revealed that four compounds exhibited moderate antibacterial activity. Compound 6-chlorocyclopentaquinolinamine demonstrated a strong MIC of 0.125 mM against MRSA, while compound 2-fluorocycloheptaquinolinamine showed a MIC of 0.25 mM against S. pyogenes. A Structure-Activity Relationship (SAR) docking study was conducted within the Penicillin Binding Protein (PBP) binding site. Docking analysis of anti-MRSA com-pounds 7-chlorophenylquinolinamine, 6-chlorocyclopentaquinolinamine, and 2-fluorocycloheptaquinolinamine in the MRSA PBP2a binding pocket (PDB: 4DK1) revealed that 6-chlorocyclopentaquinolinamine and 7-chlorophenylquinolinamine interacted via hydrophobic (ALA601, ILE614), hydrogen bonding (GLN521), and halogen interactions (TYR519, THR399). Compound 6-chlorocyclopentaquinolinamine exhibited superior MRSA inhibition (20 mm inhibition zone vs. 12.5 mm for 7-chlorophenylquinolinamine), attributed to additional &amp;pi;-alkyl interactions and favorable docking parameters, including higher Ligscore2 (4.03), PLP1 (59.15), and Dock Score (34.31). In contrast, compound 2-fluorocycloheptaquinolinamine exhibited weaker activity due to its bulky structure, limited interactions, and less favorable docking scores. Docking (animal) ; Antibacterial activity ; Chemistry ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Biology ; Medicine ; Bacteria ; Veterinary medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Rasha Kareem Khudhur | Yahiya Ibrahim Yahiya | Aqeela Hayder Majeed | Youssef Shakuri Yasin | Azal Hamoody Jumaa
Source: Asian Pacific Journal of Cancer Prevention (article, 2025-04-01)
Field: Chemistry — Organic Chemistry

Scrutiny of the Co-Cytotoxic Impact of Metformin-Omeprazole on the Cervical Cancer Cell Line and Their Aptitude to Target Heat Shock 60 Study indicates that the simultaneous use of metformin and omeprazole synergistically suppresses the growth of cervical cancer cells via both cell cycle-specific and cell cycle-nonspecific pathways. The findings, corroborated by molecular docking studies, demonstrated that metformin and omeprazole can bind to Heat Shock Protein 60. Furthermore, the molecular docking data elucidate the synergistic interactions among the combination components since every drug occupies a distinct binding site on Hsp 60, indicating a complementary binding mode with Hsp 60. Regarding the expected adverse impact and the known pharmacokinetic profile of the mixture's components, the mixture offered an attractive alternative treatment for cervical cancer. Scrutiny ; Omeprazole ; Metformin ; Shock (circulatory) ; Cytotoxic T cell ; Medicine ; Aptitude ; Cervical cancer ; Internal medicine ; Oncology ; Pharmacology ; Chemistry ; Cancer ; Psychology ; Biochemistry ; Law Synthesis and biological activity ; Metabolism, Diabetes, and Cancer
Authors: Fareeha Hanif | Ali Raza | Md. Shajib Ali
Source: Journal of Mathematics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Investigating Signless Laplacian Spectra and Network Topology in Helical Phenylene‐Quadrilateral Structures This study investigates the spectral and topological properties of rounded knot networks , a helical extension of phenylene quadrilateral structures, through signless Laplacian spectral analysis. Motivated by the need to understand how helical topology influences network dynamics and robustness, we derive exact analytical expressions for three key invariants: the Kirchhoff index , mean first‐passage time , and spanning tree count . By decomposing the signless Laplacian matrix into symmetric tridiagonal blocks Q + (Γ) and Q − (Γ), we obtain closed‐form eigenvalue solutions governed by helical periodicity following scaling. The results reveal that the Kirchhoff index grows approximately as O ( n 2 ), indicating enhanced global connectivity with network expansion, while the mean first‐passage time scales linearly with the network order, reflecting efficient diffusion behavior. The spanning tree enumeration shows exponential growth proportional to , demonstrating high structural redundancy and robustness. These findings establish precise mathematical links between helical topology, transport efficiency, and network reliability, offering potential implications for analyzing biopolymer helices and designing nanomaterials with tunable conductivity and resilience. Laplacian matrix ; Spanning tree ; Topology (electrical circuits) ; Eigenvalues and eigenvectors ; Inverse ; Laplace operator ; Conductance ; Knot (papermaking) ; Exponential function Synthesis and Properties of Aromatic Compounds ; Graph theory and applications ; Graphene research and applications
Authors: Tendy Oktriawan | Tri Joko Raharjo | Muhammad Idham Darussalam Mardjan
Source: Journal of Applied Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Quinazolinone derivatives as selective COX-2 inhibitors: In silico analysis using molecular docking, dynamics, and ADMET The cyclooxygenase-2 (COX-2) is an enzyme frequently overexpressed in cancer cells, making it a promising target for the preliminary screening of anticancer agents. The development of effective COX-2 inhibitors is crucial for advancing cancer therapy. This study aimed to evaluate the potential of quinazolinone derivatives as COX-2 inhibitors using in silico approaches, focusing on their structural modifications and pharmacokinetic properties. We designed and optimized 30 quinazolinone derivatives with various aromatic substituents using the DFT-B3LYP-6-31G(d,p) level of theory. Molecular docking and molecular dynamics simulations were performed to assess their binding affinity and stability within the COX-2 active site. In addition, absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions were conducted to evaluate their pharmacokinetic properties. The molecular docking results showed that benzylated quinazolinones exhibited stronger binding energies compared to phenylated ones. Specifically, methoxy (compound 5) and trifluoromethyl (compound 8) substituents at the para-position formed hydrogen bonds with key residues in the COX-2 active site. Molecular dynamics simulations confirmed the stability of these compounds during a 100 ns simulation. The molecular mechanics Poisson–Boltzmann surface area analysis indicated a higher binding energy for methoxy-substituted quinazolinones (compound 5). ADMET predictions revealed favorable pharmacokinetic properties for benzylated quinazolinones with methoxy and trifluoromethyl groups. This study highlights the potential of benzylated quinazolinones with methoxy and trifluoromethyl groups as a promising anticancer agent against COX-2. Quinazolinone ; In silico ; Trifluoromethyl ; Molecular dynamics ; Molecular model ; Docking (animal) ; Molecular binding Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: S Athul | S. Bhuvaneshwari | Avani Anu G. | Parvathi Mohanan P. C. | Anu R. Melge | Aravind Madhavan | Bipin G. Nair | Geetha B. Kumar | Vipin A. Nair | Pradeesh Babu
Source: International Journal of Molecular Sciences (article, 2025-12-16)
Field: Chemistry — Organic Chemistry

Synthesis and Evaluation of Novel 2-((1H-1,2,4-triazol-5-yl)thio)-N-benzylidene-N-phenylacetohydrazide as Potential Antimicrobial Agents This study details the design, synthesis, and evaluation of a novel series of fourteen 2-((1<i>H</i>-1,2,4-triazol-5-yl)thio)-<i>N</i>-benzylidene-<i>N</i>-arylacetohydrazide hybrid compounds. The primary objective was to investigate their potential as antimicrobial agents and assess their cytotoxicity. A systematic approach combining in silico screening and experimental validation was employed. The initial in silico analysis, using SwissADME, identified compounds with favorable drug-like properties. Subsequently, all fourteen compounds were synthesized and characterized using various spectroscopic methods. Their antibacterial efficacy was evaluated in vitro against Gram-negative (<i>Klebsiella aerogenes</i>) and Gram-positive (<i>Enterococcus</i> sp.) bacteria through growth kinetics and colony-forming unit (CFU) assays. Cytotoxicity was assessed using MTT assays on HEK (human embryonic kidney) cell lines. The compound, 2-((1<i>H</i>-1,2,4-triazol-3-yl)thio)-<i>N'-</i>(2-fluorobenzylidene)-<i>N</i>-phenylacetohydrazide emerged as the most promising candidate, demonstrating broad-spectrum antibacterial activity. These findings highlight the potential of 2-((1<i>H</i>-1,2,4-triazol-5-yl)thio)-<i>N</i>-benzylidene-<i>N</i>-arylacetohydrazide hybrids as a scaffold for developing new antimicrobial agents. Furthermore, this study suggests possible environmental applications for these compounds in antimicrobial resistance (AMR) management. Antimicrobial ; In silico ; Cytotoxicity ; MTT assay ; Bacteria ; In vitro Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Natacha Mérindol | Saeedeh Hashemian | Seynabou Sokhna | Marie-Pierre Girard | Marc Presset | Insa Seck | Lalla A. Ba | Seydou Ka | Samba Fama Ndoye | Issa Samb | Erwan Le Gall | Lionel Berthoux | Matar Seck | Isabel Desgagné‐Penix
Source: European Journal of Medicinal Chemistry Reports (article, 2025-07-21)
Field: Chemistry — Physical and Theoretical Chemistry

Triazenes as inhibitors of HIV-1 and HCoV-OC43: A structure-activity relationship study Abstract Triazenes, or amino-substituted diazenes, are organic compounds containing three contiguous nitrogen atoms, that have potent biological activities. We previously demonstrated that triazenes, particularly those substituted with a phenyl or 3-pyridyl ring at the 1-position and a 2-pyridyl ring at the 3-position, exhibit anti-DENV properties. Here, we evaluated the antiviral activity against a betacoronavirus (HCoV-OC43) and a lentivirus (HIV-1). 1-(4-trifluoromethylphenyl)-2-imidazol-1-yldiazene ( 21 ) exhibited broad-spectrum activity (EC 50 = 6.6–6.8 μM) but was cytotoxic to THP-1 cells. Pyridyl triazenes ( 14, 15 ) were the most potent against HCoV-OC43, while 1-(4-methoxyphenyl)-2-morpholin-4-yldiazene ( 6 ) and 1-(4-methoxyphenyl)3-(-6-methylpyridin-2-yl)triazene ( 10 ) inhibited HIV-1 the most. Structure–activity relationship analysis, supported by molecular docking, indicated that para -methoxy groups favored interactions with viral enzyme binding pockets, enhancing antiviral potency, while meta and para -trifluoromethyl groups were associated with reduced activity and increased cytotoxicity. These findings support the further development of triazenes as antiviral scaffolds. Triazene derivatives protect from infection by a betacoronavirus, a lentivirus, and a flavivirus in cellulo and interact with viral polymerase and protease in silico . • Triazenes are promising scaffolds for the development of antiviral drugs. • Imidazole-containing triazene ( 21 ) exhibits broad-spectrum potential. • Para-OCH 3 ( 10 ) and meta-halogen ( 14 , 15 ) groups improve antiviral activity. Human immunodeficiency virus (HIV) ; Virology ; Biology Chemical Reactions and Mechanisms ; Fluorine in Organic Chemistry ; Biochemical Acid Research Studies
Authors: Apurva Singh | Naseem Ahmed
Source: European Journal of Organic Chemistry (article, 2025-08-11)
Field: Chemistry — Organic Chemistry

Nickel Chloride Hexahydrate‐Catalyzed Regioselective Synthesis of Quinolines and Bis‐Quinolines Under Aerial Oxidation Two‐component synthesis of quinoline and bis‐quinoline derivatives using nickel chloride hexahydrate as a catalyst via Michael addition followed by aldol condensation from α,β ‐unsaturated ketone and o ‐aminobenzyl alcohol. This protocol enables access to phenyl(2‐phenylquinolin‐3‐yl)methanone and bis(2‐phenylquinolin‐3‐yl)methanone derivatives in good to excellent yields using toluene solvent at 100 °C temperature in open‐air condition. Nickel chloride hexahydrate has been utilized in this study to oxidize benzyl alcohols to intermediate benzaldehydes. Green chemistry metrics of the reaction explain the dominance of the methodology. The structural characterization of the compounds was confirmed by 1 H, 13 C, Infrared (IR), UV–vis spectroscopy, and high resolution mass spectrometry (HRMS) analysis. Chemistry ; Catalysis ; Quinoline ; Toluene ; Ketone ; Nickel ; Chloride ; Aldol condensation ; Regioselectivity ; Organic chemistry ; Alcohol ; Solvent ; Medicinal chemistry ; Nuclear chemistry Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Simpi Mehta | Poonam Kaswan | Pooja Ranjan | Sudesh
Source: International Journal of Applied Pharmaceutics (article, 2025-09-07)
Field: Chemistry — Organic Chemistry

MOLECULAR DOCKING AND ADMET PROPERTIES OF NOVEL 5-METHYL-6AH-BENZO [4, 5] OXAZOLO [3,2-A]QUINOLIN-2-OL DERIVATIVES FOR THEIR ANTI-CANCER ACTIVITY Objective: This study aimed to design and evaluate a series of novel 5-Methyl-6aH-benzo [4,5]oxazolo [3,2-a]quinolin-2-ol derivatives as potential anticancer agents targeting the human amine oxidase (AO) enzyme. Methods: Seventeen oxazole-based ligands were designed and subjected to molecular docking simulations using the crystallographic structure of human AO (PDB ID: 2v5z). GlideScore was used to assess binding affinity, and key molecular interactions were analyzed. Additionally, ADME-Toxicity properties were predicted to evaluate pharmacokinetic and safety profiles. Results: Among the ligands, compounds 8 and 10 demonstrated the highest binding affinities, with GlideScores of –10.219 and –10.461 kcal/mol, respectively, significantly better than the reference drug R-(–)-Deprenyl (–6.205 kcal/mol). These ligands exhibited strong hydrophobic and π–π stacking interactions with active site residues PHE168, TRP119, and TYR435, indicating stable binding. ADME-Toxicity analysis revealed that all designed ligands had favorable pharmacokinetic profiles, including high oral absorption, low predicted toxicity, and acceptable blood-brain barrier permeability. Conclusion: The results highlight the therapeutic potential of oxazole derivatives as effective scaffolds for developing new anticancer agents targeting amine oxidase, with compounds 8 and 10 emerging as promising lead candidates. Docking (animal) ; Oxazole ; Molecular model ; Amine gas treating ; Drug ; Pharmacokinetics ; Drug discovery ; Virtual screening Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds
Authors: Maryam Hosseini | Masoud Homayouni Tabrizi | Bita Behboodian | Mozhgan Soltani
Source: Discover Oncology (article, 2025-10-24)
Field: Materials Science — Biomaterials

The potential of luteolin-conjugated mesoporous silica nanoparticles functionalized with folic acid in targeted cancer therapy in an in vitro model This study reports a novel targeted cancer therapy platform based on luteolin-loaded mesoporous silica nanoparticles functionalized with folic acid (Lu-MSN-FA NPs). MSNs were synthesized via a CTAB-templated sol-gel process employing tetraethylorthosilicate (TEOS) in an ammonium hydroxide-catalyzed system at 45 °C, followed by surfactant removal through acidic methanol reflux. The resulting NPs were surface-modified with (3-aminopropyl) triethoxysilane (APTS) and conjugated with FA using EDC/NHS activation to enable selective receptor-mediated uptake in cancer cells. The characteristics of Lu-MSN-FA NPs were evaluated using dynamic light scattering (DLS) and field-emission scanning electron microscopy (FESEM), revealing uniform, spherical particles with a favorable size for cellular uptake. Luteolin was successfully incorporated into the functionalized MSNs, achieving an encapsulation efficiency of 83.10%. Release assays indicated a controlled and sustained release pattern under experimental conditions. In vitro studies on AGS, HT-29, A2780, and A2058 cell lines revealed concentration-dependent cytotoxicity, with the highest sensitivity observed in A2780 cells. Cytotoxicity assays revealed the concentration-dependent cytotoxic effect of Lu-MSN-FA NPs, particularly on A2780 cells, with an IC50 of 5.7 µg/mL. Annexin V-FITC/PI dual staining and DAPI assays confirmed apoptosis induction. At the same time, real-time PCR demonstrated significant modulation of apoptosis-related genes (caspase 9 and p21) along with reduced expression of the antioxidant enzyme SOD. The Lu-MSN-FA NPs also exhibited robust free radical scavenging activity, underscoring their dual therapeutic potential. These findings indicate the effective formulation and controlled release performance of Lu-MSN-FA NPs, emphasizing their promise as a targeted delivery system for enhanced cancer therapy. Mesoporous silica ; Cytotoxicity ; DAPI ; Cancer cell ; Folate receptor ; Triethoxysilane ; In vitro ; Nanoparticle ; Zeta potential Nanoparticle-Based Drug Delivery ; Curcumin's Biomedical Applications ; Mesoporous Materials and Catalysis
Authors: Olena Vlasova | Sergiy V. Vlasov | Hanna Severina | Oleksandr V. Borysov | Georgiy G. Yakovenko | Andrii Khairulin | Pavlo E. Shynkarenko | Roman Rudenko | Vladimir Bozhanov | Nataliia Smielova | Н. І. Філімонова | Victoriya Georgiyants
Source: ScienceRise Pharmaceutical Science (article, 2025-08-30)
Field: Chemistry — Organic Chemistry

Bioisosteric replacement in the search for antimicrobial agents: design, synthesis and activity of novel 6-(1h-Benzimidazol-2-yl)-1-alkyl-3,5-dimethylthieno[2,3-d]pyrimidine-2,4(1h,3h)-dione derivatives The aim. To apply the concept of bioisosterism for the structural optimization of benzimidazole–thieno[2,3-d]pyrimidine hybrids aimed at developing effective antibacterial agents as potential inhibitors of the bacterial enzyme TrmD. Materials and Methods. Organic synthesis methods; structure confirmation by ¹H, ¹³C, and HMBC NMR spectroscopy, LC-MS, and elemental analysis. Molecular docking was performed using AutoDock Vina, AutoDockTools 1.5.6, and Discovery Studio Client. Antimicrobial activity was evaluated using the agar diffusion method, and the impact on biofilm formation/disruption was assessed using the crystal violet assay. Results and Discussion. The bioisosteric modification involved oxidation of the thione group in 3,5-dimethyl-4-oxo-2-thioxothieno[2,3-d]pyrimidine-6-carboxylate. The resulting 2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid was activated with 1,1′-carbonyldiimidazole to form a benzimidazole fragment in a one-pot procedure. Alkylation of the obtained hybrid with chloroacetamides led to regioselective products confirmed by HMBC. All synthesized compounds demonstrated significant antimicrobial activity against both Gram-positive and Gram-negative test strains. Compound 5c with a 4-ethoxyphenyl substituent processed the highest activity, including effectiveness against clinical strains of S. aureus and P. aeruginosa. Compound 5c also demonstrated notable biofilm disruption capacity against S. aureus, E. coli, P. aeruginosa, and C. albicans. Molecular docking to the TrmD bacterial enzyme confirmed the formation of a hydrogen bond between the 2-oxo group and Glu121. Conclusions. An efficient method was developed for the synthesis of a novel series of 2-[6-(1H-benzimidazol-2-yl)-3,5-dimethyl-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]-N-arylacetamides. Bioisosteric hybrids showed enhanced antimicrobial properties and improved binding affinity to bacterial TrmD. Compound 5c demonstrated high activity against both Gram-positive and Gram-negative strains, including clinical isolates, as well as the ability to disrupt biofilms, highlighting its potential as a promising lead for further development Alkyl ; Antimicrobial ; Pyrimidine ; Combinatorial chemistry ; Chemistry ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Fatima S. Mehdhar | Ehab Abdel‐Latif | Ebrahim Abdel‐Galil | Ghada E. Abdel‐Ghani
Source: Journal of Heterocyclic Chemistry (article, 2025-12-30)
Field: Chemistry — Organic Chemistry

Design, Synthesis, and Biological Evaluation of Some New Thiazole‐Based Compounds as Antioxidant and Antimicrobial Agents ABSTRACT This work aims to synthesize novel thiazole analogues through a strategic multicomponent reaction connecting ethyl 2‐(2‐aminothiazol‐4‐yl)acetate (1) . The acetohydrazide derivative 2 is chloroacetylated twice: at the amino and acetohydrazide groups. Reacting the conforming bis‐chloroacetamide derivative 3 with two molar values of 2‐mercaptobenzothiazole resulted in the equivalent bissulfide compound 4 . The base‐catalyzed addition of thiazole derivative 1 to phenyl isothiocyanate afforded intermediate 5 , which upon subsequent reaction with ethyl bromoacetate yielded the corresponding thiazolyl‐thiazolidine derivative 6 . The heated chloroacetamide 7 with ammoniumthio cyanate to give thiazolidin‐4‐one hybrid 9 was condensed with 3 aromatic aldehyde derivatives furnishing the corresponding 5‐arylidene‐2‐imino‐4‐thiazolidinones 10a–c , also the synthesized compound 7 was treated with two kinds of thiocarbamoyl compounds 11 and 13 to produce thiazolylthiophenes 12 and 14 . Comprehensive structural characterization of the novel synthesized analogues was achieved using elemental analysis and characterized using 1 H NMR, 13 C NMR, FT‐IR, and ESI‐MS spectroscopy. The designed thiazole‐based compounds exhibited broad‐spectrum against antioxidant and antimicrobial activities which will facilitate their rational usage in multiple therapeutic applications. Thiazole ; Ethyl bromoacetate ; Phenyl isothiocyanate ; Antimicrobial ; Derivative (finance) ; Antioxidant ; Aldehyde Synthesis and biological activity ; Sulfur-Based Synthesis Techniques ; Synthesis and Reactivity of Sulfur-Containing Compounds