Metal Derivatives Research Articles

The Behavior of Mixed Metal Based Copper–Organic Framework for Uptake of Chlorpyrifos Pesticide from Wastewater and its Antimicrobial Activity

Developing effective material for pesticide adsorption is a vital issue to protect the environment from their harmful effects. Copper-based metal–organic frameworks including Cu-BTC and its mixed metal derivatives (Fe-Cu-BTC, Co–Cu-BTC, and Mn-Cu-BTC) were successfully formed. Fe-Cu-BTC, Co–Cu-BTC and Mn-Cu-BTC MOFs were synthesized by direct substituting one Cu atom in Cu-BTC with Fe, Co, or Mn. Their structures were characterized using Powder X-ray diffraction (PXRD), Fourier-transform infrared spectroscopy FTIR, scanning electron microscopy with EDX, Transmission electron microscopy, BET surface area analysis, and Size distribution. Prepared MOFs adsorbed chlorpyrifos from wastewater and their adsorption capacities were compared. Pseudo-second-order kinetics and Langmuir isothermal models were the best to describe the adsorption of chlorpyrifos from water. The coordination bonding was the dominant mechanism; physical adsorption, π-π stacking interaction, and hydrogen bonding were also participated in the adsorption process. Cu-BTC, Fe-Cu-BTC, Co–Cu-BTC and Mn-Cu-BTC had elimination capacities of 379, 851, 683, and 762 mg/g, respectively. This study also investigates their antimicrobial activity against gram-positive and gram-negative bacteria and they exhibited a good inhibition effect. The inhibition zone of Co–Cu-BTC is greater than Cu-BTC with 1.44, 1.38, and 1.60 times for E. coli, Ps. Aeruginosa, S. aureus, respectively. The synthesized MOFs are promising materials for the removal of chlorpyrifos with effective antimicrobial agents.

Diversity of Structures and Bonding in Alkali Metal Ureaphosphanes

AbstractWhile organoelement compounds of lithium, sodium and potassium have been much studied for decades and consequently have found forests of applications, those of the heavier alkali metals, rubidium and caesium would barely manage to fill a tree. However, recently the literature has seen some little growth spurts with these metals, hinting at a possible fertile future in areas such as homogeneous catalysis provided more work is put into their fundamental development. Here we report the synthesis and crystal structures of lithium, rubidium and caesium derivatives of the ureaphosphane Ph2PCH2CH2NHC(=O)NHPh, chosen because it offers O, N, P, and π‐coordination sites. Though one may expect such alkali metal compounds to be essentially similar, the caesium complex has novel features where Cs+ engages in a side‐on coordination to the C=O bond and in a weak bond to the P centre, both of which are absent in the Rb structure. Less surprisingly, the lithium derivative is tetrameric in contrast to the infinite networks of the rubidium and caesium structures. All alkali metal derivatives were made with deprotonating the ureaphosphane by a suitable base, including the sodium and potassium complexes though these two complexes could not be obtained in a crystalline form.

Hollow CuCo-based trimetallic oxides derived from ZIF-67 as enhanced electrocatalysts for OER

Multimetallic oxide configuration and hollow structure construction are effective strategies for the design of efficient electrocatalysts, which can regulate the intrinsic properties of the active sites, enlarge the specific surface areas and expose more active sites. In this work, hollow-structured CuCo-based ternary metal oxides supported nitrogen-carbon networks (HS-CuMCoOx, M = Fe/Zn/Ni) derived from ZIF-67 hollow spheres were fabricated through facile ion exchange and heat treatment. The prepared composites possess hollow configurations with homogeneously dispersed trimetallic active species on the shells. Among all the ternary metallic derivatives, hollow spheres supporting Cu, Fe, and Co oxides (HS-CuFeCoOx) exhibited highest electrocatalytic activity towards oxygen evolution reaction (OER). The improved OER performance ascribed to the inherent electrocatalytic properties of the ternary metal active species and microstructure by hollow structure design and heat treatment, which offered an effective synthetic strategy for the fabrication of trimetallic oxide composites for as OER electrocatalysts.

Preparation and Structural Variety of Neutral Heptaphospha-Nortricyclane Derivatives of Zinc and the Coinage Metals

In this study, we report the preparation of neutral Au(I), Ag(I), and Cu(I) derivatives [(hyp)2P7M]n (M = Au, n = 2; M = Ag, Cu, n = 4) of a heptaphospha-nortricyclane cage. Synthesis was conducted via a halodesilylation route under the cleavage of the sterically less shielded trimethyl silyl group, starting from the heteroleptic cage (hyp)2(tms)P7. All coinage metal derivatives exhibit short metal–metal distances of 2.9542(2) Å (Au), 2.8833(6) Å (Ag), and 2.654(1) Å (Cu), respectively. The same synthetic methodology was also applied for the preparation of a zinc derivative, [{(hyp)2P7}2Zn]*Et2O, for which full multinuclear NMR characterization could be conducted.

Evaluation of Salophen-Based Immobilized Copper Nanoparticles Biosynthesized Using Curcuma Longa Extract: Physicochemical Characterization and Biological Study

The treatment of infectious diseases has become more difficult today than in the past, as a result of the increasing resistance of pathogenic bacterial and fungal strains to antibiotics and antifungals. As a solution, it is necessary to design new antimicrobial agents to deal with these strains. Schiff bases and their metallic derivatives, especially silver and copper complexes, have a prominent place in the pharmaceutical industry due to their excellent inhibitory potential against microbial strains. In order to combine these inhibitory effects in a single compound, a novel Cu@Ag-salophen nanocomposite was prepared by immobilizing of biochemical synthesized copper nanoparticles from methanolic extract of Curcuma longa on an Ag(I) salophen Schiff base complex. The physicochemical characterization of prepared nanocomposite was attained by FTIR, UV/Vis, TEM, FESEM, EDAX, ICP-AES, and XRD analyses. All the synthesized compounds, including Schiff base ligand, Ag complex, Cu nanoparticles, and the Cu@Ag-salophen nanocomposite, were assessed for their potential activities on DPPH free radicals and 8 different pathogenic microorganisms. The IC50 values in the range of 4.02–71.49 μg/ml were assessed in DPPH scavinging studies, indicating their potential to be utilized as potent antioxidant agents to treat oxidative stress-related diseases. Among the tested compounds, the Schiff base ligand exhibited excellent antioxidant effects. Regarding the antimicrobial activities, the Schiff base ligand showed a wide spectrum of antimicrobial effects, with MIC, MBC, and MFC values ranging from 256 to 4096 μg/ml. However, the Ag complex alone did not exhibit any inhibitory effect against the tested microbial strains. Interestingly, when the copper nanoparticles were combined with it in the form of the Cu@Ag-salophen nanocomposite, the resulting material was able to prevent the growth of 5 out of 8 tested strains. Synergistic effects were observed with nanocomposite against P. aeruginosa, S. epidermidis, and A. fumigatus strains. These findings suggest that the functionalization of the ligand and the incorporation of additional nanoparticles could further improve the antimicrobial efficacy of the Cu@Ag-salophen nanocomposite, converting it into a more efficient antimicrobial agent.

Deciphering Sodium-Ion Storage: 2D-Sulfide versus Oxide Through Experimental and Computational Analyses.

Transition metal derivatives exhibit high theoretical capacity, making them promising anode materials for sodium-ion batteries. Sulfides, known for their superior electrical conductivity compared to oxides, enhance charge transfer, leading to improved electrochemical performance. Here, a hierarchical WS2 micro-flower is synthesized by thermal sulfurization of WO3. Comprising interconnected thin nanosheets, this structure offers increased surface area, facilitating extensive internal surfaces for electrochemical redox reactions. The WS2 micro-flower demonstrates a specific capacity of ≈334mAhg-1 at 15mAg-1, nearly three times higher than its oxide counterpart. Further, it shows very stable performance as a high-temperature (65°C) anode with ≈180mAhg-1 reversible capacity at 100mAg-1 current rate. Post-cycling analysis confirms unchanged morphology, highlighting the structural stability and robustness of WS2. DFT calculations show that the electronic bandgap in both WS2 and WO3 increases when going from the bulk to monolayers. Na adsorption calculations show that Na atoms bind strongly in WO3 with a higher energy diffusion barrier when compared to WS2, corroborating the experimental findings. This study presents a significant insight into electrode material selection for sodium-ion storage applications.

Synthesis of Cd (II), Fe (III), Cu (II), and Cr (VI) complexes of Schiff bases and their antibacterial activities

Schiff base and the metal derivatives have been utilized in numerous areas of the economy. Synthesis and antibacterial activities of Cd (II), Cr (VI), Cu (II), and Fe (III) complexes of Schiff bases were evaluated in this work. Complexes synthesized were Bis(1-phenyl-3-methyl-4-Phenyl acetyl 5-pyrazolone)Cadmium (II) (Cd(HPMPP)2), Tris(1-phenyl-3-methyl-4-benzoyl-5-pyrazolone)Iron(III)(Fe(HPMBP)3), Bis(1-phenyl-3-methyl-4-phenylacetyl-5-pyrazolone)Copper (II) (Cu(HPMPP)2), Hexakis(1-phenyl-3-methyl-4-palmitoyl-5-pyrazolone)Chromium (VI) (Cr(HPMPP)6), and Tris(1-phenyl-3-methyl-4- palmitoyl-5-pyrazolone)Iron (III) (Fe(HPMPP)3). The physical state, colour, and melting point of these complexes were determined using appropriate analytical techniques. Results showed that all the complexes were crystalline in nature; their colours were variable, while their melting points were sharp. The solubility of these complexes in deionized water, acetone, methanol, and ethanol was also carried out. The outcome revealed that all the metal complexes were insoluble in deionized water, Cr(HPMPP)6 was soluble in acetone, methanol, and ethanol. However, the solubility of other metal complexes in the organic solvents used was variable. The antibacterial activities of these metal complexes at different concentrations were also tested against distilled water, E. coli, S. aureus, B. subtillus, and S. typhi. The results showed that, antimicrobial activity of these complexes against distilled water was negative whereas, the bacterial growth of all the bacteria was inhibited by the complexes though at different rates. The inhibition rate of microorganisms was inversely proportional to the concentration of the complexes. The antibacterial activities of Cd(HPMPP)2 and Cr(HPMPP)6 were outstanding against the growth of all the bacteria. Thus, a proper processing of these complexes might result in excellent antibacterial drugs. However, more studies on the mode of action of these complexes against microorganisms and their toxicity should be done in order to establish their potentials for pharmaceutical applications.

A novel annulated dinuclear dizinc phthalocyanine cross-linked h-BN polyamides for efficient photocatalytic levofloxacin removal from real pharmaceutical wastewater

The alignment of the strong visible-light harvesting phthalocyanine and its metal derivatives onto wide-gap semiconductors has been recognized as a bright approach to fabricate highly effective photocatalysts for energy conversation and environmental restoration. However, the practical application of phthalocyanine-sensitized photocatalysts depends on their incorporation mode between phthalocyanine and basic materials. In this work, a novel high-effective dinuclear zinc (II) phthalocyanine-sensitized photocatalyst is fabricated via covalent immobilization of (Bis(82,112,152-tri-(6-oxyl-2-carboxyl)-naphthaoxytribenzo)[g,l,q]-5,10,15,20-tetraazaporphrinno[b,e]benzene) dizinc (II), (ZnTcPc)2 onto the amino functionalized hexagonal boron nitride (–NH2-h-BN) nanosheets for the first time by a facile condensation strategy. The optimized 9%(ZnTcPc)2/h-BN polymer displays remarkably improved photocatalytic activity in levofloxacin degradation from different aqueous solutions with long-term stability under visible-light illumination. Its decomposition rates reach 81.4%, 71.7% and 90.8% in deionized water, tap water and real pharmaceutical wastewater, respectively. It is approximately 7 times than that of bare h-BN nanosheets in deionized water. The detailed experimental data indicate that the critical role of for improving visible-light harvesting and photoinduced electron transfer capability of h-BN acted by the strongly chemical bond constructed between (ZnTcPc)2 and –NH2-h-BN. The improved photocatalytic mechanism for levofloxacin removal over 9%(ZnTcPc)2/h-BN polymer is proposed according to the results of ESR, UV–vis and fluorescence measurements. Therefore, this unique combination approach affords a carefully designed molecular photocatalyst with great potential application in environmental remediation.

Multi-dimensional assembly of ZnO nanodots in the reticular carbon nanofibers for high-performance lithium-ion batteries

Due to the high theoretical specific capacity, abundant resources, easy availability, and environmental amicability, zinc oxide (ZnO) has been regarded as a promising alternative for lithium-ion battery anode. However, the further application of ZnO anode is still faced with great challenges such as huge volume transformation and intrinsic low conductivity. Herein, we propose a simple strategy for the preparation of ZnO/carbon clusters (∼50 nm) which are assembled with uniformly distributed ZnO nanodots (∼5 nm) in the three-dimensional carbon nanofibers (ZnO/CNFs) through an electrospinning and subsequent carbonization process using gallic acid-zinc coordination polymer (GAZ) as precursor. The multi-dimensional assembly of ZnO nanodots and reticular formation of conductive carbon network can effectively alleviate the volume change of ZnO anode during long-term cycling process and promote the fast transfer of electrolyte ions/electrons, greatly improving the rate and cycle performance. As a result, the ZnO/CNFs electrode exhibits excellent rate performance of 375.3 mAh g−1 at 2 A g−1 and long cycling stability with capacity retention of 92% over 600 cycles at 1 A g−1. These features indicate that the systematic combination of electrospinning and metal-organic coordination polymers have significant promise for the construction of high-performance metal derivative anodes.

Combustion Behavior of Fuel Droplets with Metallic, Non-Metallic and Organo-Metallic Boron Additives

ABSTRACT There is considerable interest in the utilization of fuels derived from boron materials, with their high calorific value, in various applications ranging from propellants to pyrotechnics. Conversely, their impact on the combustion behavior of conventional hydrocarbon fuels remains largely unclear. In this study, ignition, combustion, micro-explosion and simultaneous atomization behaviors of gasoline-based alternative fuels containing metallic (28–35 µm MgB2), nonmetallic (1 µm amorphous boron, 10 µm AlB12 with 86–88% and 95–97% purity) and organo-metallic boron derivatives (triethyl borate (TEB) containing C2H5 groups and trimethyl borate (TMB) containing CH3 groups) were investigated. The experiments were carried out at droplet scale and recorded using a high-speed camera and a thermal camera. The findings revealed a systematic reduction in ignition delay for each gasoline fuel enriched with boron derivatives. 2.5%AlB12/G and pure TMB droplets were the fastest extincting fuel droplets (0.9678 s and 1.245 s, respectively). The highest maximum flame temperature was recorded as 626 K and 610 K for pure TMB and 80%TEB/G, respectively. Droplet diameter regression analyses showed that the diameters of fuel droplets containing predominantly metallic and nonmetallic boron derivatives decreased in accordance with the d 2 -law. This study demonstrated that cost-effective and easily producible amorphous boron and organometallic boron derivatives are promising energy carriers for hydrocarbon fuels.

Synthesis and Characterization of ZIF 67 Manganese Bimetal for Electrochemical Sensor Application

The field of sensor applications has witnessed substantial growth in diverse domains, including agriculture, food, oil, environment, and medicine. Among the varied methodologies employed, electrochemical methods stand out. The judicious selection of appropriate materials in this context significantly augments sensor efficiency. Zeolitic Imidazolate Framework 67 (ZIF 67), a highly porous material with an expansive surface area, offers facile synthesis, yet is impeded by limited conductivity. The introduction of additional metal derivatives has been reported to enhance its conductivity, with manganese, a transition metal, identified for its potential conductivity improvement and its influence on particle size. Thus, this paper aims to comprehensively explore the properties of manganese-modified ZIF 67, spanning structural, morphological, and electrochemical properties. Research findings indicate that manganese doping enhances crystallinity, as evident from X-ray diffraction analysis, while also impacting particle size (from x¯ 514.4 nm to 944 nm), as assessed through SEM measurements. Furthermore, electrochemical performance reveals heightened peak current during redox processes reaching ±64 µA, indicative of improved conductivity from the ZIF 67 (±13 µA) and the bare (±43 µA). In light of these outcomes, this material emerges as a promising candidate for electrochemical sensor development.

Interaction of Aromatic Amino Acids with Metal Complexes of Tetrakis-(4-Sulfonatophenyl)Porphyrin.

The interaction of a series of metal derivatives of 5, 10, 15, 20-tetrakis(4-sulfonato-phenyl)porphyrin (MTPPS4, M = Cu(II), Pt(II), Ni(II), Zn(II) and Co(II)), including the metal free porphyrin (TPPS4), with the aromatic amino acids L-tryptophan (L-Trp), L-and D-phenylalanine (L-and D-Phe) and L-histidine (L-His) have been investigated through UV/Vis spectroscopy. The amino acid L-serine (L-Ser) has been included as reference compound. The spectroscopic changes induced by adding the amino acids have been exploited to evaluate the extent of interaction between the molecular components in the supramolecular adducts. The binding constants have been estimated for most of the investigated systems, assuming a simple 1:1 equilibrium. The bathochromic shifts of the B-bands, the extent of hypochromicity and the binding constants have been analyzed through two chemical descriptors. All the data point to the important role played by the steric hindrance introduced by axial ligands coordinated to the metal ions and to the degree of hydrophobicity and size of the aromatic moiety in the amino acids.

Comprehensive review on fluorescent carbon dots and their applications in nucleic acid detection, nucleolus targeted imaging and gene delivery.

Carbon dots (CDs), including carbon quantum dots, graphene quantum dots, carbon nanodots, and polymer dots, have gained significant attention due to their unique structural and fluorescence characteristics. This review provides a comprehensive overview of the classification, structural characteristics, and fluorescence properties of CDs, followed by an exploration of various fluorescence sensing mechanisms and their applications in gene detection, nucleolus imaging, and gene delivery. Furthermore, the functionalization of CDs with diverse surface ligand molecules, including dye molecules, nucleic acid probes, and metal derivatives, for sensitive nucleic acid detection is systematically examined. Fluorescence imaging of the cell nucleolus plays a vital role in examining intracellular processes and the dynamics of subcellular structures. By analyzing the mechanism of fluorescence and structure-function relationships inherent in CDs, the nucleolus targeting abilities of CDs in various cell lines have been discussed. Additionally, challenges such as the insufficient organelle specificity of CDs and the inconsistent mechanisms underlying nucleolus targeting have also been highlighted. The unique physical and chemical properties of CDs, particularly their strong affinity toward deoxyribonucleic acid (DNA), have spurred interest in gene delivery applications. The use of nuclear-targeting peptides, polymers, and ligands in conjunction with CDs for improved gene delivery applications have been systematically reviewed. Through a comprehensive analysis, the review aims to contribute to a deeper understanding of the potential and challenges associated with CDs in biomedical applications.

Halide-free CO2 cycloaddition onto styrene oxide catalysed by first row transition-metal derivatives of polyoxotungstates.

Quaternary ammonium salts of metal derivatives of polyoxometalates [XW11O39M(H2O)]n- (X = P, Si; M = Cr, Mn, Co, Ni, Zn) were successfully tested instead of quaternary ammonium halides as catalysts in the cycloaddition of CO2 to styrene oxide. Remarkably, they gave very satisfactory yields of styrene carbonate at moderate temperature (80 °C).

From alkaline earth to coinage metal carboranyls.

The β-diketiminato calcium and magnesium complexes, [(BDI)MgnBu] and [(BDI)CaH]2 (BDI = HC{C(Me)NDipp}2; Dipp = 2,6-di-isopropylphenyl), react with ortho-carborane (o-C2B10H12) to provide the respective [(BDI)Ae(o-C2B10H11)] (Ae = Mg or Ca) complexes. While the lighter group 2 species is a monomer with magnesium in a distorted trigonal planar environment, the heavier analogue displays a puckered geometry at calcium in the solid state due to Ca⋯H-B intermolecular interactions. These secondary contacts are, however, readily disrupted upon addition of THF to provide the 4-coordinate monomer, [(BDI)Ca(THF)(o-C2B10H11)]. [(BDI)Mg(o-C2B10H11)] was reacted with [NHCIPrMCl] (NHCIPr = 1,3-bis(isopropyl)imidazol-2-ylidene; M = Cu, Ag, Au) to provide [NHCIPrM(o-C2B10H11)], rare C-bonded examples of coinage metal derivatives of unsubstituted (o-C2B10H11)- and confirming the alkaline earth compounds as viable reagents for the transmetalation of the carboranyl anion.

Revealing the Ambience-Dependent Structural Evolutions of Mo–Based Metal–Organic Frameworks with in Situ TEM for Efficient Electrocatalytic N2 Reduction to NH3

The electrocatalytic nitrogen reduction reaction (NRR) has been demonstrated to be the potential alternative strategy for NH3 production in the clean and sustainable manner. Various materials have been widely adopted for the NRR in recent years, and metal-based zeolite imidazole framework-8 (ZIF-8) and their derivatives have been extensively utilized. In this study, we used in situ TEM to probe the structural evolution of Mo-based zeolite imidazole framework-8 (Mo-ZIF-8) and provide the decomposition mechanism under various pyrolysis conditions [Figure 1a]. Upon pyrolyzing Mo-ZIF-8 under oxidative, inactive, and reductive environments, the ZIF-derived ZnO, Mo2C, and Mo nanoparticles (Mo-NPs) in porous N-doped carbon (PNC) are formed, respectively [Figure 1b]. At a lower concentration of Mo, Mo single atoms (Mo-SAs) were formed in the inactive environment, whereas Mo nanoclusters (Mo-NCs) were obtained under the reductive conditions [Figure 1b]. Furthermore, the Mo-related materials/PNC were served as the catalysts for the electrochemical NRR [Figure 1c]. Among all of the Mo-related materials, Mo-SA/PNC achieves a maximum NH3 yield rate [Figure 1d] and outstanding Faradic efficiency (FE) [Figure 1e] at -0.2 V ( vs. RHE), which is 1.4-fold and 8-fold higher than that of the Mo-NP/PNC, respectively. Our findings suggest some new guidelines for the rational design of the derivatives of metal-based metal–organic frameworks and their feasible application in various field. Figure 1

Effects of durable antibacterial, UV-resistant cotton fabrics with differentiated polydopamine metal complexes

Antibacterial cotton fabrics with metal derivatives often faced the low durability and poor multifunction. Here, a variety of metal ions (Fe3+, Ca2+, Zr4+, Zn2+, Co2+, and Ni2+) were utilized in synergy with biomass polydopamine (PDA) to prepare durable antibacterial and UV-resistant cotton fabrics (PM@CFs). Owing to the difference in chelating ability and characteristics of metal ions themselves, polydopamine metal complexes coatings endowed cotton fabrics with well and differentiated antibacteria and ultraviolet (UV) resistance, respectively. More importantly, all PM@CFs still maintained excellent mechanical properties and air permeability with respect to the original cotton fabrics. Among them, polydopamine zinc complex exhibited comprehensive and outstanding antibacterial property and durability due to the strong chelating ability and multi-antibacterial mechanisms of Zn2+, in which the antibacterial rates against both E. coli and S. aureus achieved 99.9 % even after 50 washing cycles.

Environment-Dependent Structural Evolution and Electrocatalytic Performance in N2 Reduction of Mo-Based ZIF-8

In this study, we used in situ transmission electron microscopy to probe the structural evolution of Mo-based zeolite imidazole framework-8 (Mo-ZIF-8) under various gaseous environments. Upon pyrolyzing Mo-ZIF-8 under oxidative, inactive, and reductive environments, the formation of Mo-related materials, including Mo2C, Mo nanoparticles, Mo nanoclusters, and Mo single atoms (Mo-SAs), is well-controlled to be anchored on the porous N-doped carbon (PNC), and the evolution mechanisms are clearly provided. Furthermore, we discussed the performance of the Mo-related materials/PNC for the electrochemical nitrogen reduction reaction (NRR). Mo-SA/PNC achieves a maximum NH3 yield rate of 15.34 μg h–1 mg–1 and a Faradic efficiency of 24.03% for NRR at a potential of −0.2 V versus reversible hydrogen electrode. Our findings suggest guidelines for the rational design of the derivatives of metal-based metal–organic frameworks and their feasible application.

Principles of Design and Synthesis of Metal Derivatives from MOFs (Adv. Mater. 24/2023)

MOF-Derived Materials Despite the instability and low electrical conductivity of metal–organic frameworks (MOFs), metal-based derivatives (MDs) retain the intricate nanostructures of MOFs while boasting improved stability and significantly higher electrical conductivities. In article number 2210166, Thibault De Villenoisy and co-workers delve into the nanostructural design of MDs, discussing various established and potential future materials, and also identifying and rationalizing design parameters with the aim to guide optimal composition and performance.

Anticancer Potential of Sulfonamide Moieties via In-Vitro and In-Silico Approaches: Comparative Investigations for Future Drug Development.

Several kinds of anticancer drugs are presently commercially accessible, but low efficacy, solubility, and toxicity have reduced the overall therapeutic indices. Thus, the search for promising anticancer drugs continues. The interactions of numerous essential anticancer drugs with DNA are crucial to their biological functions. Here, the anticancer effects of N-ethyl toluene-4-sulphonamide (8a) and 2,5-Dichlorothiophene-3-sulphonamide (8b) on cell lines from breast and cervical cancer were investigated. The study also compared how these substances interacted with the hearing sperm DNA. The most promising anticancer drug was identified as 2,5-Dichlorothiophene-3-sulfonamide (8b), which showed GI50 of 7.2 ± 1.12 µM, 4.62 ± 0.13 µM and 7.13 ± 0.13 µM against HeLa, MDA-MB231 and MCF-7 cells, respectively. Moreover, it also exhibited significant electrostatic and non-electrostatic contributions to the binding free energy. The work utilized computational techniques, such as molecular docking and molecular dynamic (MD) simulations, to demonstrate the strong cytotoxicity of 2,5-Dichlorothiophene-3-sulfamide (8b) in comparison to standard Doxorubicin and cisplatin, respectively. Molecular docking experiments provided additional support for a role for the minor groove in the binding of the 2,5-Dichlorothiophene-3-sulfamide (8b)-DNA complex. The molecular docking studies and MD simulation showed that both compounds revealed comparable inhibitory potential against standard Doxorubicin and cisplatin. This study has the potential to lead to the discovery of new bioactive compounds for use in cancer treatment, including metallic and non-metallic derivatives of 2,5-Dichlorothiophene-3-sulfonamide (8b). It also emphasizes the worth of computational approaches in the development of new drugs and lays the groundwork for future research.