13C NMR Research Articles

In Vitro and In Vivo Anticancer Activities of Water-Soluble Ru(II)(η6-p-cymene) Complexes via Activating Apoptosis Central Regulators and Possibilities of New Antitumor Strategies in Triple Negative Breast Cancers.

In this study, we synthesized 12 monofunctional tridentate ONS-donor salicylaldimine ligand (L)-based Ru(II) complexes with general formula [(Ru(L)(p-cymene)]+·Cl- (C1-C12), characterized by 1H NMR, 13C NMR, UV, FT-IR spectroscopy, HR-ESI mass spectrometry, and single-crystal X-ray analysis showing ligand's orientation around the Ru(II) center. All 12 of these 12 complexes were tested for their anticancer activities in multiple cancer cells. The superior antitumor efficacy of C2, C8, and C11 was demonstrated by reduced mitochondrial membrane potential, impaired proliferative capacity, and disrupted redox homeostasis, along with enhanced apoptosis through caspase-3 activation and downregulation of Bcl-2 expression. In the 4T1 breast cancer orthotopic mouse model, assessment of bioluminescence for metastatic spread, tumor burden, histopathological evaluation, immunohistochemistry (IHC), and hematological profiling and tissue Protein expression of caspase-3, cleaved caspase-3, TNF-α, and bcl-2 demonstrated that C8 treatment led to prolonged survival and suppressed tumor progression in triple negative breast cancer.

Novel Quinoline Schiff-Bases as Mtb DNA Gyrase Inhibitors - A Combined In Vitro and In Silico Study.

A new series of quinoline Schiff-bases was designed, synthesized, and characterized using 1H NMR, 13C NMR, and HRMS analysis. Further, all the compounds were screened for their antitubercular, antibacterial, and antifungal activity, and the minimum inhibitory concentrations (MICs) were determined. Among all, compound 7f displayed a significantly potent broad-spectrum antitubercular and antimicrobial activity against most of the tested strains of bacteria and fungi, with MIC values in the range of 1.95-15.62 μg/ml. A subsequent in-vitro study evaluated the most promising compounds (7a, 7d, 7f, 7p, and 7q) against Mtb DNA gyrase. Among these, compounds 7a, 7d, and 7f exhibited the highest activity, with IC50 values of 1.98 μM, 1.26 μM, and 3.96 μM, respectively. Furthermore, molecular docking and molecular dynamics analysis were conducted for the most potent compounds to investigate their binding affinity for Mtb DNA gyrase enzyme. Additionally, the ADMET profiles of the most effective derivatives were examined to assess their suitability for further development as promising drug candidates.

Synthesis and Performance of Epoxy-Terminated Hyperbranched Polymers Based on Epoxidized Soybean Oil

Epoxy-terminated hyperbranched polymers (EHBPs) are a class of macromolecular polymers with a hyperbranched structure containing epoxy groups. They possess characteristics such as low viscosity, high functionality, and thermal stability, which endow them with broad application potential in materials science and chemical engineering. This study uses epoxidized soybean oil (ESO) as the raw material, which undergoes ring-opening reactions with glycerol and is esterified with 2,2-bis(hydroxymethyl)propionic acid (DMPA) to obtain epoxy soybean oil polyol (EGD) with a high hydroxyl value. Subsequently, four types of EHBPs are synthesized by incorporating epichlorohydrin (ECH) in mass ratios of 1:3, 1:4, 1:5, and 1:6 under strong alkaline conditions. The product structure is characterized using FT–IR and GPC. The degree of branching of EGD is calculated using 1H NMR and 13C NMR spectroscopy. The epoxy value of EHBPs is tested using the hydrochloric acid–acetone method, and the water contact angle, adhesion properties, rheological properties, and thermal properties of the EHBPs are also evaluated. The results show that the degree of branching of EGD is 0.45. The epoxy values of the EHBPs are 0.73, 0.79, 0.82, and 0.89 mol/100g, respectively. As the epoxy value and molecular weight of the epoxy hyperbranched polymers (EHBPs) increase, the water contact angle and adhesion strength of the EHBPs rise progressively and the viscosity decreases. Additionally, the glass transition temperature increases with the increase in the epoxy value. These epoxy hyperbranched polymers with low viscosity and high adhesion strength offer a promising approach for modifying surface coatings or formulating adhesives.

Complexes of Cd(II) with Nicotinamide, Nitrate, and Oxalate as Mixed Ligands: Synthesis, Characterization, and Biological Activity

Three complexes of Cd(II), [Cd(NA)₂(NO₃)₂(H₂O)₂] (1), [Cd(NA)₂(NO₃)₂(H₂O)₂]·2NA (2), and [Cd(ox)(NA)(H₂O)]·H₂O (3) (NA = nicotinamide, ox = oxalate) were synthesized and characterized. Complexes (1) and (2) are mononuclear, while complex (3) is a bidimensional polymeric coordination compound, with oxalate anions bridging metal ions in two different ways: µ₂ bis-bidentate chelating manner and µ₄ bis-bidentate bis-monodentate manner. The stereochemistry of Cd(II) in compounds (1) and (3) is a distorted pentagonal bipyramid, while in compound (2) it is a regular octahedron. Complexes (1) and (2) demonstrated significant activity against Enterococcus faecalis and Escherichia coli, showcasing their potential as effective antibacterial agents and inhibitors of microbial adhesion. The complexes were characterized by means of single-crystal X-ray diffraction, elemental analysis, FTIR (all complexes), 1H NMR, 13C NMR, fluorescence spectroscopy, and antimicrobial activity (complexes (1) and (2)).

Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.

We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl3, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES. Our theoretical results and experimental 1H NMR data (CDCl3) strongly indicate that 3-IAA should exist in a quasicyclic form (III) in a chloroform solution different from AA. Solute-solvent interactions play a key role in O-H and N-H chemical shifts. The strong H-bond formation between the S=O and O-H and N-H groups produces large chemical shift value THAT masquerades the identification of dimer formation in DMSO solution based on 1H NMR chemical shift changes. However, analysis of 13C NMR and relative energy DFT-PCM-nDMSO results strongly indicate the presence of parallel ring interacting dimer having OH…benzene ring bond (VI). There can be a competition between solute-solute and solute-solvent interactions, and polar DMSO solvent can break the quasicyclic dimers (III and IV) intermolecular O-H…O and N-H…O bonds yielding two solvated monomeric species hydrogen bonded to O=S(CH3)2 groups, what may take place for other organic molecules in solution. However, it did not happen for the π-π interacting dimers and structure VI survived in DMSO solution.

Preparation of a New Active Component 1,10-B10H8(S(C18H37)2)2 for Potentiometric Membranes for the Determination of Terbinafine Hydrochloride

This paper presents a methodology for the preparation of a new active component for ion-selective membranes, based on a di-substituted sulfonium derivative of the closo-decaborate anion at the apical vertices with the octadecylalkyl substituents 1,10-B10H8(S(C18H37)2)2. This approach is characterized by physicochemical methods of analysis (11B, 1H, 13C NMR spectroscopy, IR spectroscopy and elemental analysis). The compound obtained is used as an active component of a PVC membrane selective to terbinafine hydrochloride. The sensor developed is highly selective to the drug to be detected, has a linearity range of 4.0 × 10−8–1.0 × 10−2 and a detection limit of 1.0 × 10−8, and can detect terbinafine hydrochloride in the pH range of 3 to 6.

Chemoselectivity Profiling in the Alkylation of 2-Chloroethylurea Derivatives with Secondary Amines

The ureido moiety stands as one of the most regarded scaffolds in medicinal and organic synthesis. In this study, we endeavored to synthesize a product containing tertiary amine moieties through the nucleophilic substitution reaction of the 2-chloroethyl urea derivative with a secondary amine, utilizing either inorganic bases, such as K₂CO₃ or organic bases like triethylamine as acidbinding agents in diverse reaction media. Unfortunately, the reaction failed to yield the desired nucleophilic substitution product in high yield, attributed to the reactivity of the 2-chloroethyl urea derivative. The structures of potential impurities were elucidated based on comprehensive spectroscopic data, including ¹H NMR, ¹³C NMR, HRMS, HMBC, and HSQC.

A New Synthetic Route for Preparation of 5-Methyl-5-Benzylhydantoin: X-Ray Analysis and Theoretical Calculations

The aim of this study was to use a different synthetic route for the preparation of 5-methyl-5-benzyl hydantoin by modifying the Bucherer–Berg reaction. This different route for the synthesis led to improvement in reaction time, purity of the compound, and practical yield. The synthesized compound was characterized spectroscopically by IR, 1H, 13C NMR, and mass spectrometry. The X-ray diffraction method was used to determine the chemical structure. The experimental data from X-ray analysis were compared with theoretically calculated data by DFT analysis.

Synthesis of Some Thiazolyl and Oxazolyl Quinazoline Derivatives as Potential Anti-Microbial Agents.

Quinazoline holds significant importance in pharmaceutical chemistry, which is included in a range of drugs, clinical contenders, and bioactive compounds. N-contain-ing heterocyclic compounds of quinazoline have a wide and distinct range of biopharmaceutical activities. A series of newly synthesized heterocyclic compounds, namely, N-(4-substituted ben-zylidene)-2-(2-aminothiazol-4-yl)-6-methylquinazolin-3(4H)-amines (3a'-3e') and N-(4-substi-tuted benzylidene)-2-(2-aminooxazol-4-yl)-6-methylquinazolin-3(4H)-amines (3a-3e), were synthesized starting from 6-methylquinazolin-3(4H)-amine and 4-substituted benzaldehyde and their antibacterial and antifungal properties were evaluated. Moreover, they were compared with the well-known drugs Imipenem (as an antibacterial agent) and Miconazole (as an antifungal). Compound 3c' exhibited higher potential activity compared to newly synthesized other compounds and standard drugs when tested against the microorganism. The structure of substances was determined through elemental analysis (C.H.N.) and various spectroscopic technique (1H NMR, 13C NMR, IR, and GCMS).

Automated Ultra-Fast 13C NMR Analysis of Polyolefin Materials.

Polyolefins are unique among synthetic polymers because their wide application envelope originates from a finely controlled microstructure of hydrocarbon chains, lacking any distinctive functional groups. This hampers the methods of automated sorting based on vibrational spectroscopies and calls for much more complex 13C NMR elucidations. High-temperature cryoprobes have dramatically shortened the acquisition time of 13C NMR spectra, and few minutes are now enough for polyolefin classification purposes; however, conventional data analysis remains labor and time-consuming. In this paper, we introduce an instrument for automated fast determinations of the 13C NMR microstructure on polyolefin materials, implemented by integrating High-Throughput Experimentation and Data Science tools and methods. From the scientific standpoint, the main interest of the approach is the solution proposed to address the general problem how to rapidly characterize statistically distributed analytes, of which synthetic polymers are a most important case. In practical terms, the instrument represents the first automated tool for microstructural polyolefin analysis: it is readily applicable to monomaterials, whereas extension to multimaterials, including postconsumer streams, is feasible but still requires some work.

Synthesis, antifungal activity, and molecular simulation study of nootkatone-based thiazole-hydrazone compounds as novel succinate dehydrogenase inhibitor.

Plant diseases cause huge losses in agriculture worldwide every year, but the prolonged use of current commercial fungicides has led to the development of resistance in plant pathogenic fungi. Therefore, there is an urgent need to develop new, efficient, and green fungicides. Twenty-three nootkatone-based thiazole-hydrazone compounds were designed, synthesized, and characterized by Fourier-transform infrared (FTIR), proton (1H) nuclear magnetic resonance (NMR), carbon-13 (13C) NMR, and high-resolution mass spectrometry (HRMS). The antifungal activities results showed that all the target compounds displayed certain antifungal activity against eight tested fungi. Among them, target compounds 3a (88.7%), 3b (92.5%), 3d (88.7%), 3f (84.9%), 3j (88.7%), and 3l (92.5%) were comparable or superior to the positive control boscalid (88.7%) in their inhibitory activities against Physalospora piricola. Meanwhile, target compound 3l had half maximal effective concentration (EC50) values of 18.0172, 18.8236, 16.5914, 18.5044, and 16.5660 μg/mL against Fusarium oxysporum f. sp. cucumerinum, Alternaria solani, Gibberella zeae, Bipolaris maydis, and Colleterichum orbicalare, respectively, exhibiting outstanding and broad-spectrum fungicidal activity. Moreover, a three-dimensional quantitative structure-activity relationship (3D-QSAR) study was carried out to investigate the relationship between the molecular structures of target compounds 3a-3w and their antifungal activity. Furthermore, the target compound 3l [half maximal inhibitory concentration (IC50) = 4.936 μmol/L] showed significantly better inhibitory activity against succinate dehydrogenase (SDH) than boscalid (IC50 = 6.631 μmol/L). The possible binding mode between target compound 3l and homology-modeling built SDH, was also explored by molecular docking. Target compound 3l deserved further study as the promising candidate for the development of novel SDH inhibitor. © 2025 Society of Chemical Industry.

9,10-Dimethoxy-4-oxo-1-phenyl-1,3,4,6,7,11b-hexahydro-[1,4]thiazino[3,4-a]isoquinoline-1-carboxylic Acid

The synthesis of the compound 9,10-dimethoxy-4-oxo-1-phenyl-1,3,4,6,7,11b-hexahydro-[1,4]thiazino[3,4-a]isoquinoline-1-carboxylic acid (4) was described for the first time using a reaction between 6,7-dimethoxy-3,4-dihydroisoquinoline and phenyl-substituted thiodiacetic anhydride 3. The reaction proceeded in excellent yield and furnished the compound 4 as a single diastereomer. The structure and relative configuration of 4 was elucidated using a combination of spectroscopic techniques–1H, 13C, COSY, HSQC, HMBC, and NOESY NMR spectra, as well as elemental analysis.

Synthesis and Evaluation of Coumarin Clubbed Sulfanilamide and 2-Aminobenzothiazole Hybrids for Antibacterial Applications.

The increasing prevalence of drug-resistant bacterial infections poses a significant challenge to global healthcare, necessitating the development of novel antibacterial agents. Coumarin-based derivatives are well-recognized for their diverse biological activities, and hybridization with other pharmacophores offers a promising strategy for enhancing therapeutic efficacy and overcoming resistance. This study aimed to synthesize and evaluate a novel series of coumarin hybrids by integrating the coumarin scaffold with sulfanilamide (9a-e) and 2-aminobenzothiazole (10a-e), targeting bacterial pathogens through a dual pharmacophoric approach. The synthesized hybrids were characterized using mass spectrometry, FTIR, and NMR (1H and 13C) to confirm their structural integrity. Antibacterial activity was assessed in vitro against Escherichia coli and Staphylococcus aureus at concentrations of 100, 250, and 500 μg/ml, with ciprofloxacin as the standard. The molecular binding mechanism was explored using molecular docking and pharmacophore-based analysis. Among the synthesized derivatives, compounds 9e and 10e exhibited the highest antibacterial activity, with inhibition zones of 22 mm and 21 mm against E. coli and 25 mm and 22 mm against S. aureus at 500 μg/ml, demonstrating comparable efficacy to ciprofloxacin. Molecular docking studies revealed strong interactions of these compounds with bacterial enzymes, supporting the in vitro results and highlighting their potential as protein-inhibitor candidates. The novel hybrid derivatives demonstrated significant antibacterial activities, suggesting their potential as promising therapeutic agents. Their effectiveness against various bacterial strains indicated that these compounds could serve as a foundation for the development of new antibacterial drugs. Further research and optimization are needed to enhance their potency and ensure their safety, paving the way for future clinical applications.

Synthesis and Analysis of Ketoprofen 1,4-Sorbitan Ester

This study presents the synthesis and comprehensive characterization of ketoprofen 1,4-sorbitan ester, a novel compound with potential applications in drug delivery. The compound was synthesized through a two-step process involving the acid-catalyzed dehydration of D-Glucose to form 1,4-sorbitan, followed by esterification with ketoprofen. The structures of ketoprofen 1,4-sorbitan ester and the reference compound, ketoprofen methyl ester, were rigorously analyzed using a combination of advanced analytical techniques. High-resolution accurate mass liquid chromatography–mass spectrometry was used to determine the precise molecular mass and elemental composition of the synthesized compounds. 1H and 13C nuclear magnetic resonance spectroscopy provided detailed information on the molecular structure and atomic connectivity to identify the specific functional groups and confirm the formation of ester bonds.

Synthesis and characterization of diphenylether-based oxime ligands containing unilaterally substituted 1,3,4-thiadiazole groups and investigation of their some transition metal complexes

In this study, we synthesized six novel oxime ligands derived from substituted 1,3,4-thiadiazoles, along with their corresponding monomeric transition metal complexes involving Co2+, Ni2+, and Cu2+ ions. Comprehensive structural characterizations were then performed to analyze these compounds. To achieve this, 4-(chloroacetyl) diphenyl ether was synthesized by reacting diphenyl ether with chloroacetyl chloride using a Friedel–Crafts reaction. The starting oxime compound, (E)-N-hydroxy-2-oxo-2-(4-phenoxyphenyl)acetylmidoyl chloride, was synthesized by reacting 4-(chloroacetyl) diphenyl ether with butyl nitrite in a 1:1 molar ratio, with HCl as the catalyst. The target oxime compounds were subsequently synthesized by reacting substituted 2-amino-1,3,4-thiadiazole derivatives with (E)-N-hydroxy-2-oxo-2-(4-phenoxyphenyl)acetylmidoyl chloride, following established procedures from the literature. The structural characterizations of all synthesized organic compounds were carried out using elemental analysis, FTIR spectroscopy, 1H and 13C NMR spectroscopy, and mass spectrometry. The target complexes were synthesized by reacting the ligands with MCl2·nH2O salts (M = Co2+, Ni2+, Cu2+). Their structures were confirmed using FTIR spectroscopy, magnetic susceptibility measurements, elemental analysis, and ICP-OES.

Study of the Biological Activities of Aethiopinone Isolated from the Hexane Extract of Salvia argentea L. Roots and its Combinations with Reference Products

Background: In recent years, chemical and biological studies have explored medicinal plants to develop new treatments for oxidative stress, inflammation, and diabetes. Objective: This study aims to characterize for the first time the chemical composition of the hexane extract from the roots of Salvia argentea using GC and GC/MS techniques. We also isolated its major compound and evaluated its biological activities, including its antioxidant, antiinflammatory, antidiabetic, and hemolytic effects, as well as the combination of this major compound with reference drugs. Methods: Antioxidant activity was assessed using DPPH, β-carotene, and phosphomolybdenic tests. The anti-inflammatory effect was measured by the egg albumin denaturation method and protein denaturation inhibition. The antidiabetic activity was determined by evaluating the inhibition of α-amylase, with acarbose as a positive reference. The combined effect of aethiopinone with standards was also studied to reduce the minimum effective dose and minimize side effects. Results: The hexane extract of Salvia argentea is mainly composed of aethiopinone (53.3%) and ferruginol (20.5%). aethiopinone was isolated and identified using spectroscopic methods, including 1H NMR, 13C NMR, and IR. The biological activity assessment showed that hexane extract and aethiopinone had promising antioxidant, anti-inflammatory, and antidiabetic properties. In addition, synergistic effects were observed when aethiopinone was combined with positive references, resulting in a significant reduction of the required minimum inhibitory concentrations. The human erythrocyte toxicity assessment showed that hexane extract and aethiopinone induced very low hemolysis levels, reaching 24.18% and 31.13%, respectively, at high concentrations of 2000 μg/mL. Conclusion: Further research is needed to confirm their therapeutic effects and assess their potential for use in the pharmaceutical industry.

Synthesis of Felbinac acid and Felbinac ester via PEPPSI palladium N-heterocyclic carbene catalytic system

Ethyl-4-biphenylacetate (Felbinac ester) and 4-biphenylacetic acid (Felbinac acid) are common active metabolites of non-steroidal anti-inflammatory drugs (NSAIDs) and are frequently used in the treatment of muscle inflammation and arthritis. The current studies synthesized Felbinacs via a Suzuki-Miyaura cross-coupling reaction mediated through PEPPSI-palladium N-heterocyclic carbene as a catalyst. The catalyst was synthesized through N-benzylation of benzimidazole followed by N-butylation of the resulting N-benzylbenzimidazole to yield the N-benzyl-N-butylbenzimidazolium bromide (the pre-carbene). The pre-carbene was then reacted with palladium bromide (PdBr2) in 3-methylpyridine, to produce the pre-catalyst (Pd-NHC-Py-Br2). The intermediates and the pre-catalyst were characterized using 1H and 13C NMR, FT-IR, and elemental analyses. The pre-catalyst was used to mediate the synthesis of 4-biphenylacetic acid (Felbinac acid) and 4-biphenylacetate (Felbinac ester) from the coupling reaction of Ethyl-4-bromophenyl acetate with phenylboronic acid. The Pd-NHC-Py-Br2 pre-catalyst demonstrated excellent air and moisture stability.

Synthesis and Anti-Toxoplasma Activity In vitro of Arctigenin Derivatives

Background: At present, the therapeutic drugs for Toxoplasmosis have serious side effects and limitations in application, so it is urgent to develop low-toxicity and high-efficiency drugs. Objective: A series of new derivatives based on arctigenin were designed and synthesized, aiming to obtain target derivatives with superior anti-Toxoplasma activity. Methods: A series of quinoline groups were introduced into the phenolic hydroxyl group of arctigenin compound, and 29 novel arctigenin derivatives were designed and synthesized. The chemical structures were confirmed by 1H NMR, 13C NMR, and HRMS spectra. The cytotoxicity of all compounds to host cells (HeLa) and the half inhibitory concentration of HeLa cells infected with Toxoplasma gondii were determined by the MTT assay, and the selectivity index (SI) was calculated. Results: The selectivity index of compounds B8 and B12 was 1.45, indicating the anti-Toxoplasma activity of compound B8 and B12 to be higher than that of the lead compound arctigenin (SI= 0.99) and the positive control drug spiramycin (SI= 0.92). Conclusion: Compounds B8 and B12 demonstrated the most potent anti-Toxoplasma activity, with an SI value of 1.45. This offers valuable guidance for the subsequent screening of more effective anti-Toxoplasma drugs.

Molecular modeling aided design, synthesis and biological evaluation of quinazoline derivatives for the treatment of human cancer.

The quinazoline scaffold serves as a fundamental framework, demonstrating potent anti-tumor activity. Employing the pharmacophore-based scaffold hopping principle, we successfully synthesized a series of FAK/PLK1 inhibitors incorporating the quinazoline scaffold. The synthesized compounds were characterized using 1H NMR, 13C NMR, and HRMS techniques. Through computer-assisted screening and antitumor activity tests, the majority of the compounds demonstrated significant inhibitory effects against various cancer cell lines. Notably, compound 3m exhibited remarkable anticancer activity by inducing G2/M phase cell cycle arrest, apoptosis, as confirmed by western blot assay, cellular fluorescence staining, and transcriptomics testing. Docking simulation was performed to determine the probable binding conformation of compound 3m within the active sites of FAK and PLK1. This compound emerged as a highly promising lead compound during our screening process, displaying high efficiency.

Synthesis and Characterization of Schiff Bases and Their Ag(I) Complexes Containing 2,5,6-Trisubstituted Imidazothiadiazole Derivatives: Molecular Docking and In Vitro Cytotoxic Effects Against Nonsmall Lung Cancer Cell Line.

In this study, four novels 2,5,6-trisubstituted imidazothiadiazole derivative ligands and their Ag(I) complexes were synthesized and characterized using various spectroscopic analysis techniques. First, imidazo[2,1-b][1,3,4]thiadiazole derivative (3) was obtained from the reaction of 5-amino-1,3,4-thiadiazole-2-thiol with benzyl bromide in the presence of KOH in an ethanolic medium. In the next step, the resultant compound reacted sequentially with four substituted phenacyl bromide derivatives (4a-4d) under refluxed ethanol for 24 h to obtain substituted 2-(benzylthio)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole derivatives (5-8). Compounds (9-12) were obtained by attaching a carbonyl group to carbon number 5 of the imidazothiadiazole group in these compounds with the help of Vilsmeier-Haack reagent. The resultant compounds were reacted in an ethanolic medium to synthesize the novel (13-16) ligands by adding ethylenediamine in a 1:2 molar ratio. The Ag(I) complexes of the resultant ligands were synthesized by mixing silver acetate with the ligands in a dimethyl sulfoxide medium to obtain (17-20) complexes. All the synthesized compounds were analyzed using FTIR, 1H NMR, 13C NMR, mass spectroscopy, magnetic susceptibility, ICP-OES, and thermogravimetric analysis techniques. The study also investigates the in vitro cytotoxic effect of the ligands and complexes on A549 (nonsmall cell lung cancer) cells using the MTT assay and shows that the 13, 15, and 16 ligands, together with their complexes, exhibit potent cytotoxicity. In addition, in silico molecular docking simulations were conducted both to support the in vitro cytotoxicity experiments and to ascertain the active binding sites and interactions of the ligands and complexes on the EGFR receptor. The result indicates that ligands and complexes may serve as promising candidates for further investigation as anticancer agents.