Synthesis, antimicrobial activity and molecular docking study of benzyl functionalized benzimidazole silver(I) complexes.

In this study, a series of N-functionalized benzimidazole silver(I) complexes were prepared and characterized by FT-IR, 1H, 13C{1H} NMR spectroscopy, and elemental analysis. Synthesized N-benzylbenzimidazole silver(I) complexes were evaluated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. The results indicated that N-alkylbenzimidazole silver(I) complexes exhibited good antimicrobial activity compared to N-alkylbenzimidazole derivatives. Especially, complex 2e presented perfect antimicrobial activity than the other complexes. The characterized molecules were optimized by DFT-based calculation methods and the optimized molecules were analyzed in detail by molecular docking methods against bacterial DNA-gyrase and CYP51. The amino acid residues detected for both target molecules are consistent with expectations, and the calculated binding affinities and inhibition constants are promising for further studies. A series of N-alkylbenzimidazole silver(I) complexes were synthesized and fully characterized by means of 1H NMR, 13C NMR, and FT-IR spectroscopies. Synthesized N-alkylbenzimidazole silver(I) complexes were investigated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. All complexes showed better activity according to Ampicilin against Pseudomonas aeruginosa. The molecules which were firstly optimized by DFT-based calculation methods were also analyzed by molecular docking methods against DNA gyrase of E. Coli and CYP51. 338 × 190 mm (96 × 96 DPI).

Vinyl functionalized 5,6-dimethylbenzimidazolium salts: Synthesis and biological activities.

A series of vinyl functionalized 5,6-dimethylbenzimidazolium salts are synthesized. All compounds were fully characterized by elemental analyses, MS, 1 H-NMR, 13 C-NMR, and IR spectroscopy techniques. Enzyme inhibition is a very active area of research in drug design and development. In this study, the synthesized novel benzimidazolium salts were evaluated toward the human erythrocyte carbonic anhydrase I (hCA I), and II (hCA II) isoenzymes, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. They demonstrated highly potent inhibition ability against hCA I with Ki values of 484.8 ± 62.6-1389.7 ± 243.2 nM, hCA II with Ki values of 298.9 ± 55.7-926.1 ± 330.0 nM, α-glycosidase with Ki values of 170.3 ± 27-760.1 ± 269 µM, AChE with Ki values of 27.1 ± 3-77.6 ± 1.7 nM, and BChE with Ki values of 21.0 ± 5-61.3 ± 15 nM. As a result, novel vinyl functionalized 5,6-dimethylbenzimidazolium salts (1a-g) exhibited effective inhibition profiles toward studied metabolic enzymes. Therefore, we believe that these results may contribute to the development of new drugs particularly to treat some global disorders including glaucoma, Alzheimer's disease, and diabetes.

Design, synthesis, antimicrobial activity and molecular docking study of cationic bis-benzimidazole-silver(I) complexes.

Two series of bis(1-alkylbenzimidazole)silver(I) nitrate and bis(1-alkyl-5,6-dimethylbenzimidazole)silver(I) nitrate complexes, in which the alkyl substituent is either an allyl, a 2-methylallyl, an isopropyl or a 3-methyloxetan-3-yl-methyl chain, were synthesized and fully characterized. The eight N-coordinated silver(I) complexes were screened for both antimicrobial activities against Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter baumannii) and Gram-positive (Staphylococcus aureus, Staphylococcus aureus MRSA, and Enterococcus faecalis) bacteria and antifungal activities against Candida albicans and Candida glabrata strains. Moderate minimal inhibitory concentrations (MIC) of 0.087 µmol/mL were found when the Gram-negative and Gram-positive bacteria were treated with the silver complexes. Nevertheless, MIC values of 0.011 µmol/mL, twice lower than for the well-known fluconazole, against the two fungi were measured. In addition, molecular docking was carried out with the structure of Escherichia coli DNA gyrase and CYP51 from the pathogen Candida glabrata with the eight organometallic complexes, and molecular reactivity descriptors were calculated with the density functional theory-based calculation methods.

Evaluation of Ruthenium(II) N-Heterocyclic Carbene Complexes as Enzymatic Inhibitory Agents with Antioxidant, Antimicrobial, Antiparasitical and Antiproliferative Activity.

A series of [RuCl2(p-cymene)(NHC)] complexes were obtained by reacting [RuCl2(p-cymene)]2 with in situ generated Ag-N-heterocyclic carbene (NHC) complexes. The structure of the obtained complexes was determined by the appropriate spectroscopy and elemental analysis. In addition, we evaluated the biological activities of these compounds as antienzymatic, antioxidant, antibacterial, anticancer, and antiparasitic agents. The results revealed that complexes 3b and 3d were the most potent inhibitors against AchE with IC50 values of 2.52 and 5.06 µM mL-1. Additionally, 3d proved very good antimicrobial activity against all examined microorganisms with IZ (inhibition zone) over 25 mm and MIC (minimum inhibitory concentration) < 4 µM. Additionally, the ligand 2a and its corresponding ruthenium (II) complex 3a had good cytotoxic activity against both cancer cells HCT-116 and HepG-2, with IC50 values of (7.76 and 11.76) and (4.12 and 9.21) µM mL-1, respectively. Evaluation of the antiparasitic activity of these complexes against Leishmania major promastigotes and Toxoplasma gondii showed that ruthenium complexes were more potent than the free ligand, with an IC50 values less than 1.5 µM mL-1. However, 3d was found the best one with SI (selectivity index) values greater than 5 so it seems to be the best candidate for antileishmanial drug discovery program, and much future research are recommended for mode of action and in vivo evaluation. In general, Ru-NHC complexes are the most effective against L. major promastigotes.

Selenourea and thiourea derivatives of chiral and achiral enetetramines: Synthesis, characterization and enzyme inhibitory properties.

A series of chiral and achiral cyclic seleno- and thiourea compounds bearing benzyl groups on N-atoms were prepared from enetetramines and appropriate Group VI elements in good yields. All the synthesized compounds were characterized by elemental analysis, FT-IR, 1H NMR and 13C NMR spectroscopy, and the molecular and crystal structures of (R,R)-4b and (R,R)-5b were confirmed by the single-crystal X-ray diffraction method. These assayed for their activities against metabolic enzymes acetylcholinesterase, butyrylcholinesterase, and α-glycosidase. These selenourea and thiourea derivatives of chiral and achiral enetetramines effectively inhibit AChE and BChE with IC50 values in the range of 3.32-11.36 and 1.47-9.73 µM, respectively. Also, these compounds inhibited α-glycosidase enzyme with IC50 values varying between 1.37 and 8.53 µM. The results indicated that all the synthesized compounds exhibited excellent inhibitory activities against mentioned enzymes as compared with standard inhibitors. Representatively, the most potent compound against α-glycosidase enzyme, (S,S)-5b, was 12-times more potent than standard inhibitor acarbose; 7b and 8a as most potent compounds against cholinesterase enzymes, were around 5 and 13-times more potent than standard inhibitor tacrine against achethylcholinesterase (AChE) and butyrylcholinesterase (BChE), respectively.

Cyanopropyl functionalized benzimidazolium salts and their silver N-heterocyclic carbene complexes: Synthesis, antimicrobial activity, and theoretical analysis.

The reaction of N-substituted benzimidazole with 4-bromobutyronitrile gives the corresponding benzimidazolium salts as N-heterocyclic carbene (NHC) precursors. Silver(I) carbene complexes are synthesized by the reaction of the corresponding benzimidazolium salts with Ag2 O in dichloromethane. These new NHC precursors and Ag-NHC complexes were characterized by spectroscopy techniques and also screened for their antibacterial activities against the standard bacterial strains Escherichia coli, Pseudomonas aeruginosa, Acinetobacter baumannii, Klebsiella pneumoniae, Staphylococcus aureus, methicillin-resistant Staphylococcus aureus, and Enterococcus faecalis, and the standard fungal strains Candida albicans and Candida glabrata, and promising results were achieved. The compounds were also analyzed by density functional theory (DFT)/time-dependent DFT and docking methods.

Phthalimide-tethered imidazolium salts: Synthesis, characterization, enzyme inhibitory properties, and in silico studies.

A series of new imidazolium salts were prepared in good yield by the reaction between 1-alkylimidazole and a variety of alkyl halides. The structures of the compounds were identified by FT-IR, 1 H NMR, and 13 C NMR spectroscopy, elemental analysis, and mass spectrometry. The crystal structure of 1b was determined by the single-crystal X-ray diffraction method. The phthalimide-tethered imidazolium salts exhibited inhibition abilities toward acetylcholinesterase (AChE) and human carbonic anhydrases (hCAs) I and II, with Ki values in the range of 24.63 ± 3.45 to 305.51 ± 35.98 nM for AChE, 33.56 ± 3.71 to 218.01 ± 25.21 nM for hCA I and 17.75 ± 0.96 to 308.67 ± 13.73 nM for hCA II. The results showed that the new imidazolium salts can play a key role in the treatment of Alzheimer's disease, epilepsy, glaucoma, and leukemia, which is related to their inhibition abilities of hCA I, hCA II, and AChE. Molecular docking and in silico absorption, distribution, metabolism, excretion and toxicity studies were used to look into how the imidazolium salts interacted with the specific protein targets. To better visualize and understand the binding positions and the influence of the imidazolium salts on hCA I, hCA II, and AChE conformations, each one was subjected to molecular docking simulations.

Preparation of Mixed Bis-N-Heterocyclic Carbene Rhodium(I) Complexes.

A series of mixed bis-NHC rhodium(I) complexes of type RhCl(η2-olefin)(NHC)(NHC') have been synthesized by a stepwise reaction of [Rh(µ-Cl)(η2-olefin)2]2 with two different NHCs (NHC = N-heterocyclic carbene), in which the steric hindrance of both NHC ligands and the η2-olefin is critical. Similarly, new mixed coumarin-functionalized bis-NHC rhodium complexes have been prepared by a reaction of mono NHC complexes of type RhCl(NHC-coumarin)(η2,η2-cod) with the corresponding azolium salt in the presence of an external base. Both synthetic procedures proceed selectively and allow the preparation of mixed bis-NHC rhodium complexes in good yields.

Silver-N-heterocyclic carbene complexes-catalyzed multicomponent reactions: Synthesis, spectroscopic characterization, density functional theory calculations, and antibacterial study.

Nowadays, silver-N-heterocyclic carbene (silver-NHCs) complexes are widely used in medicinal chemistry due to their low toxic nature toward humans. Due to the success of silver-NHCs in medicinal applications, interest in these compounds is rapidly increasing. Therefore, the interaction of N,N-disubstituted benzimidazolium salts with Ag2 O in dichloromethane to prepare novel Ag(I)-NHCs complexes was carried out at room temperature for 120 h in the absence of light. The obtained complexes were identified and characterized by 1 H and 13 C nuclear magnetic resonance, Fourier-transform infrared, UV-Vis, and elemental analysis techniques. Then, the silver complexes were applied for three-component coupling reactions of aldehydes, amines, and alkynes. The effect of changing the alkyl substituent on the NHCs ligand on the catalytic performance was investigated. In addition, it has been found that the complexes are antimicrobially active and show higher activity than the free ligand. The silver-carbene complexes showed antimicrobial activity against specified microorganisms with MIC values between 0.24 and 62.5 µg/ml. These results showed that the silver-NHC complexes exhibit an effective antimicrobial activity against bacterial and fungal strains. A density functional theory calculation study was performed to identify the stability of the obtained complexes. All geometries were optimized employing an effective core potential basis, such as LANL2DZ for the Ag atom and 6-311+G(d,p) for all the other atoms in the gas phase. Electrostatic potential surfaces and LUMO-HOMO energy were computed. Transition energies and excited-state structures were obtained from the time-dependent density functional theory calculations.

What is the main factor in predicting the morbidity and mortality in patients with gastroschisis: delivery time, delivery mode, closure method, or the type of gastroschisis (simple or complex)?

Background/aim: There are numerous debates in the management of gastroschisis (GS). The current study aimed to evaluate perinatal outcomes and surgical and clinical characteristics among GS patients based on their type of GS, abdominal wall closure method, and delivery timing. Materials and methods: This study was a retrospective analysis of prospectively collected data of 29 fetuses with GS that were prenatally diagnosed, delivered, and managed between June 2015 and December 2019 at the Obstetrics and Pediatric Surgery Clinics of Kanuni Sultan Süleyman Training and Research Hospital. Results: Twenty-three of the patients had simple GS, and six of them had complex GS. The reoperation requirement, number of operations, duration of mechanical ventilation, time to initiate feeding, time to full enteral feeding, total parenteral nutrition (TPN) duration, TPN-associated cholestasis, wound infection, sepsis, and necrotizing enterocolitis were significantly lower in the simple GS group than in the complex GS group. The mean hospital length of stay was 3.5 times longer in the complex GS group (121.50 ± 24.42 days) than in the simple GS group (33.91 ± 4.13 days, p = 0.009). There were no cases of death in the simple GS group. However, two deaths occurred in the complex GS group. Conclusion: This study indicated that simple GS, compared with complex GS, was associated with improved neonatal outcomes. We suggest that the main factor affecting the patients' outcomes is whether the patient is a simple or complex GS rather than the abdominal wall closure method.

Therapeutic potential of coumarin bearing metal complexes: Where are we headed?

The successfully application of some metallodrugs such as salvarsan, silver sulfadiazine and cisplatin in modern medicine launched the biological investigation of organometallic and metal-organic complexes. The availability and tunability of various ligands including N-heterocycles, phosphines, N-heterocyclic carbenes present an extended research area to chemists. In recent years, the preparation of the metal complexes of bioactive organic compounds is a new strategy. Coumarin derivatives are one of the classes of compounds used for this purpose, and many complexes of coumarin derivatives were prepared for enhanced biological activity, especially anticancer and antimicrobial. In this paper, we discuss the current situation of this topic.

Catechol-bearing imidazolium and benzimidazolium chlorides as promising antimicrobial agents.

Catechol-containing imidazolium (four) and benzimidazolium chlorides (eight) were synthesized to evaluate their antimicrobial properties. All the compounds were fully characterized using 1 H and 13 C nuclear magnetic resonance, liquid chromatography-mass spectrometry, infrared spectroscopic methods, and elemental analyses. Antimicrobial activities of the compounds were tested against the bacteria Escherichia coli, Pseudomonas aeruginosa, Acinetobacter baumannii, Klebsiella pneumoniae, Staphylococcus aureus, methicillin-resistant S. aureus (MRSA), Enterococcus faecalis, and the fungal strains Candida albicans and Candida glabrata, and promising results were achieved. The two most important benzyl-substituted benzimidazolium chlorides, 3l and 3k, showed comparable activity to vancomycin against MRSA.

Ruthenium(η6,η¹-arene-CH2-NHC) Catalysts for Direct Arylation of 2-Phenylpyridine with (Hetero)Aryl Chlorides in Water.

A series of new benzimidazolium halides were synthesized in good yields as unsymmetrical N-heterocyclic carbene (NHC) precursors containing the N-CH2-arene group. The benzimidazolium halides were readily converted into ruthenium(II)-NHC complexes with the general formula [RuCl2(η6,η¹-arene-CH2-NHC)]. The structures of all new compounds were characterized by ¹H NMR (Nuclear Magnetic Resonance), 13C NMR, FT-IR (Fourier Transform Infrared) spectroscopy and elemental analysis techniques. The single crystal structure of one benzimidazole ruthenium complex, 2b, was determined. The complex is best thought of as containing an octahedrally coordinated Ru center with the arene residue occupying three sites, the remaining sites being occupied by a (carbene)C-Ru bond and two Ru-Cl bonds. The catalytic activity of [RuCl2(η6,η¹-arene-CH2-NHC)] complexes was evaluated in the direct (hetero)arylation of 2-phenylpyridine with (hetero)aryl chlorides in water as the nontoxic reaction medium. These results show that catalysts 2a and 2b were the best for monoarylation with simple phenyl and tolyl chlorides. For functional aryl chlorides, 2d, 2e, and 2c appeared to be the most efficient.

A Palladium Catalyst System for the Efficient Cross-Coupling Reaction of Aryl Bromides and Chlorides with Phenylboronic Acid: Synthesis and Biological Activity Evaluation.

New benzimidazolium salts 1a-c and their palladium bis-N-heterocyclic carbene complexes 2a-c and palladium PEPPSI-type complexes 3a-c were designed, synthesized and structurally characterized by NMR (1H and 13C), IR, DART-TOF mass spectrometry and elemental analysis. Then these complexes 2-3 were employed in the Suzuki-Miyaura cross-coupling reaction of substituted arenes with phenylboronic acid under mild conditions in toluene and DMF/H2O (1/1) to afford functionalized biaryl derivatives in good to excellent yields. The antibacterial activity of palladium bis-N-heterocyclic carbene complexes 2a-c and palladium PEPPSI-type complexes 3a-c was measured by disc diffusion method against Gram positive and Gram negative bacteria. Compounds 2a, 2c and 3a-c exhibited potential antibacterial activity against four bacterial species among the five used indicator cells. The product 2b inhibits the growth of the all five tested microorganisms. Moreover, the antioxidant activity determination of these complexes 2-3, using 2.2-diphenyl-1-picrylhydrazyl (DPPH) as a reagent, showed that compounds 2a-c and 3b possess DPPH antiradical activity. The higher antioxidant activity was obtained from the product 2b which has radical scavenging activity comparable to that of the two used positive controls (gallic acid "GA" and tutylatedhydroxytoluene "BHT"). Investigation of the anti-acetylcholinesterase activity of the studied complexes showed that compounds 2b, 3a, and 3b exhibited moderate activity at 100 µg/mL and product 2b is the most active.

Novel benzimidazol-2-ylidene carbene precursors and their silver(I) complexes: Potential antimicrobial agents.

Novel benzimidazolium salts were synthesized as N-heterocyclic carbene (NHC) precursors, these NHC precursors were metallated with Ag2O in dichloromethane at room temperature to give novel silver(I)-NHC complexes. Structures of these benzimidazolium salts and silver(I)-NHC complexes were characterized on the basis of elemental analysis, (1)H NMR, (13)C NMR, IR and LC-MS spectroscopic techniques. A series of benzimidazolium salts and silver(I)-NHC complexes were tested against standard bacterial strains: Enterococcus faecalis, Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa and the fungal strains: Candida albicans and Candida tropicalis. The results showed that benzimidazolium salts inhibited the growth of all bacteria and fungi strains and all silver(I)-NHC complexes performed good activities against different microorganisms.

Mean platelet volume, neutrophil-lymphocyte ratio and platelet-lymphocyte ratio in severe preeclampsia.

OBJECTIVES: The aim of the study was to compare the changes in the values of leukocytes, neutrophils, lymphocytes, mean platelet volume (MPV), and systemic inflammatory response (SIR) markers (neutrophil-lymphocyte ratio/ platelet-lymphocyte ratio) in patients with severe preeclampsia (PE) of healthy pregnant and non-pregnant women. MATERIAL AND METHODS: Hematological parameters including MPV and SIR markers [neutrophil-lymphocyte ratio (NLR), platelet-lymphocyte ratio (PLR)] were compered between the between three groups comprising of women with severe PE, healthy pregnant women and healthy non-pregnant women. RESULTS: MPV and PLR did not show statistically significant differences between the three groups (p=0.081, p=0.098). NLR showed a statistically significant difference between the three groups (p=0.000). NLR values of patients with severe PE were statistically significantly higher than healthy non-pregnant women (p=0.000). No statistically significant difference was found between patients with severe PE and healthy pregnant women (p=0.721). The cut-off value of the leukocyte number for severe PE was 7.6 x 10(3)/ml, with 76.7% sensitivity and 60.6% specificity. The cut-off value of neutrophil number was 6.4 x 10(3)/ml for the group with severe PE, with 76.7% sensitivity and 69% specificity. CONCLUSIONS: Our results showed that MPV level did not differ among patients with severe PE, healthy pregnant women and non-pregnant women. NLR cannot be used to identify patients with severe PE. PLR measured before termination of pregnancy is not an effective marker for severe PE, either.

Wear Performance Evaluation of Polymer Overlays on Engine Bearings.

Modern engine bearing materials encounter the challenge of functioning under conditions of mixed lubrication, low viscosity oils, downsizing, start-stop engines, potentially leading to metal-to-metal contact and, subsequently, premature bearing failure. In this work, two types of polymer overlays were applied to the bearing surface to compensate for extreme conditions, such as excessive loads and mixed lubrication. Two different polymer overlays, created through a curing process on a conventional engine bearing surface with an approximate thickness of 13 µm, were investigated for their friction and wear resistances under a 30 N load using a pin-on-disc setup. The results indicate that the newly developed polymer overlay (NDP, PAI-based coating) surface has a coefficient of friction (COF) of 0.155 and a wear volume loss of 0.010 cm3. In contrast, the currently used polymer overlay (CPO) in this field shows higher values with a COF of 0.378 and a wear volume loss of 0.024 cm3, which is significantly greater than that of the NDP. It was found that, in addition to accurately selecting the ratios of solid lubricants, polymer resins, and wear-resistant hard particle additives (metal powders, metal oxides, carbides, etc.) within the polymer coating, the effective presence of a transfer film providing low friction on the counter surface also played a crucial role.

Design, synthesis, characterization, and biological activities of novel Ag(I)-NHC complexes based on 1,3-dioxane ligand.

Herein, a series of new Ag(I)-NHC complexes containing 1,3-dioxane group were synthesized by the direct reaction of Ag2O and benzimidazolium salts in light-free conditions. All Ag(I)-NHC complexes were spectrally characterized using 1H, 13C NMR, FT-IR, LC-MS, and elemental analysis. Additionally, the structures of compounds 1a and 1e were elucidated by the single X-ray diffraction techniques. Further, the synthesized Ag(I)-NHC complexes were evaluated for cytotoxicity study on the L-929 cells and the anticancer activity against the HCT 116 and MCF-7 cancer cell lines. Notably, 1a showed significant anticancer activity against HCT 116 with an IC50 of 6.37 ± 0.92 µg/mL compared to cisplatin (IC50 = 36.75 ± 1.76 µg/mL). 1c (IC50 = 3.21 ± 1.96 µg/mL) and 1e (IC50 = 3.72 ± 1.12 µg/mL) exhibited significant anticancer activity against MCF-7 cells and was similar to cisplatin (IC50 = 32.17 ± 2.85 µg/mL). Meanwhile, 1a and 1e displayed the highest selectivity index. Most importantly, the cell viability test showed that 1e induced neglectable cytotoxicity (IC50 = 36.38 ± 2.27 µg/mL) toward L-929 and was similar to cisplatin (IC50 = 36.11 ± 2.09 µg/mL). The anticancer activities of Ag(I)-NHC complexes vary depending on the substituent group of the silver complex and the cell line type. Moreover, the inhibitory mechanism of 1e was not dependent on caspase-associated apoptosis initiated by the lysosomal-mitochondrial pathway. Taken together, we conclude that this work provides a simple and rapid protocol for the synthesis of Ag(I)-NHC complexes and the featured Ag(I)-NHC complexes have an anticancer drug potential for biomedical applications.

How do contraception preferences change over time? Eight years of experience in a tertiary hospital.

OBJECTIVES: To examine the contraceptive preferences of women based on their age and to track changes in these preferences over time. METHODS: This was an observational, retrospective cross-sectional study. Data from 2742 patients were evaluated for this study. The patient group of the first 4 years was classified as Group I (n=1371) and the last 4 years was classified as Group II (n=1371). The preferred contraception methods between the groups and their changes across the years were examined. RESULTS: Coitus interruptus was found to be the prevailing contraceptive method across all age groups, with 304 (70.9%) in 18-24 age group; 1314 (65.4%) in 25-40 age group; and 148 (48.8%) in 41-53 age group using this method. Breastfeeding rates were also analyzed across age groups, revealing that 11% of patients aged 18-24 years, 5% of patients aged 25-40 years, and 1.7% of patients aged 41-53 years were breastfeeding. Among these patients, 114 (74.5%) were not using any contraception method, while coitus interruptus remained the most popular choice. CONCLUSION: It was determined that there are many couples who do not have sufficient knowledge regarding family planning and birth control in our country. At the same time, the use of birth control methods has increased due to the increase in the education level of women and easier access to sexual health services.

Benzimidazole derivatives as a new scaffold of anticancer agents: Synthesis, optical properties, crystal structure and DFT calculations.

The absolute necessity to fight some class of tumour is perceived as serious health concerns, and the discovery and development of effective anticancer agents are urgently needed. So, the novel benzimidazole derivatives (2a-b) were designed, synthesized, with their structures rigorously characterized using single X-ray crystallography, FT-IR, UV, and NMR spectroscopy, alongside elemental analysis. The geometric structures were optimized using density functional theory (DFT) calculations performed at the ωB97X-D/cc-pVDZ level, yielding good agreement with experimental XRD data. The studied salt complexes exhibited the ability to absorb UV light at 275 nm. Furthermore, anticancer activity of the compounds was screened against (MDA-MB-231, MCF-7, HT-29 and healthy cell line (HF)) and revealed the remarkable efficacy of select newly synthesized Benzimidazole derivatives (2a-b). Compound 2a showed relative significant higher cytotoxicity (165.02) in MDA-MB-231 cancer cell line. This underscores their promising potential in therapeutic applications, affirming their role as valuable contenders in the pursuit of novel anticancer agents.