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The primary objective of the current framework was to synthesize novel mononuclear 1:1:1 complexes involving FeLG, CoLG, NiLG, CuLG, and ZnLG, where the ligand (L) is identified as 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl-4-methylbenzenesulfonate, and glycine (G) serves as the coligand. Comprehensive characterization of the investigated complexes was achieved through various analytical techniques, including FTIR, UV-Vis spectroscopy, elemental analysis, mass spectra, magnetic susceptibility measurements, molar conductivity assessments, and thermogravimetric analysis (TGA). The determination of stoichiometry was performed employing the molar ratio technique, revealing the octahedral geometry inherent in the isolated metal complexes. Employing a density functional theory (DFT) approach, the molecular structures of the designated compounds were theoretically elevated, and quantum chemical descriptors were derived to provide a deeper insight into their electronic properties. Furthermore, the inhibitory potential of these compounds against fungal strains and pathogenic bacteria prevalent in the Arab environment was evaluated using the disc diffusion method, emphasizing their role in combating diseases affecting humans, animals, and plants. Notably, the metal complexes exhibited superior antibacterial activity, as evidenced by a higher activity index. Molecular docking investigations were conducted to ascertain the inhibitory effects of the compounds on the 1FJ4 protein, with ZnLG emerging as the compound with the highest binding affinity. These results suggest the promising candidacy of these compounds as antimicrobial agents, particularly in the context of combating bacterial and fungal infections. [ABSTRACT FROM AUTHOR]

The present framework has as its goal the design and synthesis and characterization of new mononuclear 1:1:1 (M:L:Q) mixed-ligand complexes, including FeLQ, CoLQ, NiLQ, CuLQ, and ZnLQ. The "L," is the 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl 4-methylbenzenesulfonate, while the "Q," is the 8-hydroxy quinoline. According to the findings, L and Q ligands each play the role of a neutral bi-dentate NN and a monobasic bi-dentate ON ligand, respectively. The findings demonstrated an octahedral shape. The density functional theory (DFT) technique was employed, and the quantum chemical descriptors were assessed, to optimize the molecular structure of the compounds. An in vitro investigation was carried out to investigate the antibacterial and antifungal activities of the compounds. According to the findings, the activity of metal complexes as potential candidates for use as antibiotics and antifungals is much greater than that of their free ligands. The in-silico inhibition of the 1fj4 protein was investigated using molecular docking. ZnLQ complex was the one that inhibited the 1fj4 protein with the greatest degree of success. The fact that this is the case lends credence to the notion that these compounds have the potential to function as launchpads for the development of new classes of antibiotics. [ABSTRACT FROM AUTHOR]

The aim of the present framework is to synthesize and characterize new cobalt(II) (C1), nickel(II) (C2), and copper(II) (C3) mixed‐ligand complexes incorporating bioactive 8‐hydroxyquinoline moiety, with synthesized 2‐(1H‐benzimidazol‐2‐yl)guanidine (BG) ligand, for investigating their antibacterial, antifungal, and anti‐inflammatory potential. The metal complexes structure had been elucidated by the use of a wide range of methods, including elemental analysis, Fourier transform infrared (FT‐IR), mass spectra, UV–vis spectra, magnetic susceptibility, thermogravimetric (TG) analysis, and the molar ratio technique of stoichiometry analysis. The resulted metal complexes were found to have octahedral structures in molar ratio of M:BG:Qu as 1:1:2. Density functional theory (DFT) had been used to determine the optimal molecular structure and quantum chemical properties of each material. After that, we looked into the metal complexes' anti‐inflammatory and antibacterial properties by testing them in vitro. The disc diffusion test showed that the metal complexes were far more potent against bacteria/fungi than the original ligands. The egg albumin denaturation technique showed that the metal complexes were more potent anti‐inflammatory candidates than the free ligands and comparable with the standard reference. Molecular docking analysis against 5JQ9, 6CLV, and cyclooxygenase‐2 (COX‐2; 5IKT) confirmed the bioactivity behavior of the metal complexes. C3 has the greatest binding affinity among the metal complexes tested. These findings proposed that the metal complexes could form the basis of future antibiotics and anti‐inflammatory candidates. Finally, the in vitro activities were reviewed in relation to the DFT and molecular docking data. [ABSTRACT FROM AUTHOR]

The main purpose of the current work is the design and synthesis of new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes derived from simple and easily synthesized azo‐ligand, [2‐(phenylthio)phenyl]diazenyl}‐2‐naphthol (HTe), with 8‐hydroxyquinoline (HQ) to improve and understanding their action as an antimicrobial candidate and their therapeutic efficiency with the aid of density functional theory (DFT) calculations and molecular docking studies, which considered a hot topic of research. To access this target, and to explore the effect of changing metal ion type, the new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes were firstly synthesized and characterized via elemental analysis, Fourier transform infrared (FT‐IR), mass spectrometry, ultraviolet–visible spectroscopy, magnetic susceptibility, thermogravimetric analysis (TGA), and stoichiometry analysis molar ratio method. Upon further inspection, the octahedral structures of the isolated metal complexes were found. The compounds' molecular structures were optimized using the DFT technique, and the quantum chemical parameters were evaluated. To determine whether or not these compounds are effective in preventing the spread of harmful bacteria and fungi, two of the most common environmental pollutants in the Arab world, a disc diffusion test was conducted. The prepared complexes were much more efficient against bacteria than the pristine ligands. Molecular docking experiments helped researchers learn which medicines inhibited the 1fj4 protein. All other tested compounds were found to have lower binding affinities than CuTeQ. This suggests that these compounds have the potential as starting points for the production of new classes of antibiotics. Finally, a correlation of the in vitro activity with the DFT and molecular docking data has been done and discussed. [ABSTRACT FROM AUTHOR]

Novelmanganese(II), iron(III), cobalt(II), nickel(II), and copper(II) chelates were synthesized and studied using elemental analysis (EA), infrared spectroscopy, mass spectrometry, ultraviolet-visible spectroscopy, and conductivity, as well as magnetic measurements and thermogravimetric analysis (TG). The azo-ligand 1-[(4-nitrophenyl)diazenyl]-2-naphthol (HL) chelates to the metal ions via the nitrogen and oxygen centers of the azo group and the hydroxyl, respectively. The amounts of H2O present and its precise position were identified by thermal analysis. Density functional theory (DFT) was employed to theoretically elucidate the molecular structures of the ligand and the metal complexes. Furthermore, the quantum chemical parameters were also evaluated. The antimicrobial properties were evaluated against a group of fungal and bacterial microbes. Interestingly, the bioactivity of the complexes is enhanced compared to free ligands. Within this context, the CuL complex manifested the lowest activity, whereas the FeL complex had the greatest. Molecular docking was used to foretell the drugs' binding affinity for the structure of Escherichia coli (PDB ID: 1hnj). Protein-substrate interactions were resolved, and binding energies were accordingly calculated. [ABSTRACT FROM AUTHOR]

The present paper deals with synthesis new mononuclear 1:1:1 metal:ligand:co‐ligand complexes, FeLG, NiLG, and CuLG, where L = 1‐{(E)‐[(4‐methylphenyl)imino]methyl}‐2‐naphthol and G = Glycine. The synthesized complexes were characterized based on elemental analysis, Fourier transform infrared spectroscopy (FT‐IR), ultraviolet–visible (UV–vis), mass spectra, molar conductance, magnetic susceptibility, and thermal analysis (TGA) in addition to stoichiometry determination via molar ratio method. The isolated metal complexes showed interesting geometry variation as tetrahedral for CuLG and octahedral for both FeLG and NiLG. The molecular structures of the titled compounds were optimized theoretically using density functional theory (DFT) approach, and the quantum chemical descriptors were calculated. The disk diffusion method was used to investigate the growth inhibition of the titled compounds aganist selected pathogenic bacterial and fungal strains. The metal complexes exhibited higher enhancement as antimicrobial candidates with lower minimum inhibitory concentration (MIC) than the free ligands, and in some cases, the complexes were closed to the standard species. Molecular docking investigation was carried out to ascertain the inhibitory action of the studied compounds against 1HNJ protein, the target enzyme for the antimicrobial agents. The results indicated that the FeLG has the highest binding affinity in comparison with other compounds. Thus, these molecules could be promising antimicrobial candidates. Furthermore, catalase mimicking activity of the complexes has been investigated. The data revealed that CuLG complex catalyzes the decomposition of hydrogen peroxide most effectively. Finally, the quantum chemical parameters of the titled complexes and other different compounds were correlated with their practical biological activity data in a trial to build a SAR model. [ABSTRACT FROM AUTHOR]

• p - Tert -butylthiacalix[4]arenes with carbonyl groups at the lower rims were synthesized. • High efficiency in liquid-liquid extraction of alkali, heavy, and transition metal ions in the liquid phase was recorded. • The thiacalixarenes show different extraction abilities with metal ion extractants. • DFT-based computational analysis efficiency of thiacalixarene towards different metal ions. Three novel tetra substituted p ‑ tert -butylthiacalix[4]arene derivatives (3, 4, and 5) with five coordinating carbonyl groups at the lower rims were synthesized. Accordingly, diethyl tetra- t ‑butyl‑trihydroxy-tetrathia-tetrabenzenacyclooctaphanyl)oxy)malonate react with ethyl bromoacetate, phenacyl bromide and 2‑chloro- N -(p- tolyl)acetamide, to produce new p‑tert -butylthiacalix[4]arenes in of 60, 90, and 80% yields, respectively. The molecular structures of the products were verified using FT-IR, 1H NMR, and 13C NMR spectroscopy. Metal ions such as Na+, K +, Cs+, Hg2+, Cd2+, Pb2+, Ni2+, Co2+, Cu2+, and Ag+ are easily chelated by the new thiacalixarene derivatives using liquid-liquid extraction technique. These compounds surprisingly show high efficiency in liquid-liquid extraction of alkali, heavy, and transition metal ions. Uptake efficiencies of 71.00% (for Co(II)), 46.00% (for Cu(II), and 15.00% (for Hg(II)) were attained by thiacalixarene 3, 4 , and 5. These derivatives were subjected to DFT-based computational analysis with the aim of increasing the efficiency with which thiacalixarene (as a nucleophilic) interacts with the metal ion (3, 4 , and 5 in the role of electrophile). [Display omitted] [ABSTRACT FROM AUTHOR]

The reaction of the synthesized 2‐(4,5‐diphenyl‐1H‐imidazol‐2‐yl) phenol, (HL) ligand with FeIII, CoII, NiII, CuII, and ZnII ions at room temperature resulted in the formation of the five complexes; [Fe(L)2(H2O)(Cl)]·2H2O and [M(L)2)]·nH2O [M = Co, Zn (n = 2), Ni, Cu (n = 1)]. The ligand and its complexes were characterized based on elemental analyses, spectral, magnetic and molar conductance measurements. The molecular and electronic structure of the ligand and its complexes was optimized theoretically and the quantum chemical parameters were calculated. The results revealed an interesting geometrical variation; octahedral for FeL, seesaw for CoL, distorted square planar for NiL and CuL, as well a tetrahedral arrangement for ZnL. The HL ligand and its metal complexes were screened against the growth of pathogenic bacteria [Escherichia coli (G–) and Bacillus cereus (G+)] and fungi (Aspergillus fumigatus) in terms of the minimum inhibitory concentration (MIC). The metal complexes showed high enhancement as antimicrobial candidates with lower MIC values compared with their parent ligand. Structure activity relationship formula was quantified by correlating the experimental MIC values with theoretical electronic chemical properties. Molecular docking of the complexes against CYP51B protein of A. fumigatus, the target enzyme for the antimicrobial reagents, was achieved to find the best orientation of the substrate, which would form a stable complex with overall minimum energy. The docking results enhanced the activity of the imidazole‐based complexes as promising antimicrobial candidates. [ABSTRACT FROM AUTHOR]

[Display omitted] • New Cr(III), Mn(II), Fe(III), Ni(II), Cu(II), and Zn(II) complexes were synthesized and characterized. • 3D geometry was optimized using DFT approach. • In vitro antimicrobial activity was screened. • Molecular docking against 1HNJ protein was explored. • Drug-Likeness properties were investigated based on Lipinski rule. Herein, new Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes based on azocoumarin ligand, 2-[(E)-(2-oxo-2H-chromen-6-yl)diazenyl]-1-phenylbutane-1,3-dione (L), were synthesized and characterized via elemental analyses, IR, mass, UV–Vis spectra, magnetic susceptibility, conductivity measurements, and thermogravimetric analysis (TG). From IR spectra, it was elucidated that the azocoumarin ligand behaves as a neutral bi-dentate ligand and coordinates to the metal ions through the azo Nitrogen and carbonyl Oxygen. Number and position of the water molecules were investigated through thermal analysis. The molecular structures of the ligand (L) and its metal complexes were optimized theoretically using density functional theory (DFT) for various possible orientations of the H 2 O and Cl moieties around the metal-center, to find out the most reliable coordination modes. Moreover, the quantum chemical parameters were evaluated. The bioactivity of the ligand and its complexes were screened for their in vitro anti-bacterial and anti-fungal activity against series of pathogenic bacterial and fungal strains. The metal complexes possess high biological activity with low minimum inhibition concentration (MIC) against different organisms. In order to ascertain the bio-effect of the present compounds, their MIC was compared with previously reported MIC showing lower MIC values. Molecular docking was used to predict the binding efficiency between the prepared compounds and the receptor of E. coli (1HNJ), the target enzyme for the antimicrobial reagents. The protein-substrate interactions were investigated and the binding energies were calculated. The drug-likeness and ADMET prediction showed compliance with the Lipinski rule, and the compounds were found to have good absorption, distribution, metabolism, and excretion generally. The results were very encouraging, so we can say that these products are biologically active and can be used later in other applications towards drug development. [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesis of new FePBZPHA, CoPBZPHA, and NiPBZPHA mixed-ligand complexes. • Stoichiometry determination confirming the 1:1:1 (M: PBZ: PHA) ratio; FT-IR spectra comparison elucidating intricate binding modes. • DFT calculations unveiling octahedral coordination geometries and enhanced electron affinity, electronegativity, and reactivity of metal complexes. • Biological evaluation showcasing significantly enhanced efficacy of metal complexes in antimicrobial, anti-inflammatory, and antioxidant activities, with FePBZPHA exhibiting the highest potency. • Molecular docking analysis highlighting potential therapeutic applications, with metal complexation enhancing binding affinity and interaction versatility. This study presents a thorough investigation into the synthesis, characterization, computational analysis, and biological evaluation of FePBZPHA, CoPBZPHA, and NiPBZPHA mixed-ligand complexes. They were synthesized in high yields via reactions between chloride salts of Iron, Cobalt, or Nickel with 2-(pyridin-2-yl)-1H-benzimidazole (PBZ) and Phenylalanine (PHA). They underwent extensive spectroscopic, elemental, conductivity, magnetic, and thermal analysis to confirm their formation. Molar conductivity measurements indicated their non-electrolytic nature, with UV–vis spectra revealing distinct absorption bands for PBZ and PHA ligands, shifting significantly upon metal ion coordination. Stoichiometry determination confirmed the 1:1:1 (M:PBZ:PHA) ratio, while FT-IR spectra comparison elucidated intricate binding modes, supported by mass spectra and elemental analysis. Thermal analysis revealed their thermal stability and decomposition pathways. DFT calculations unveiled octahedral coordination geometries and enhanced electron affinity, electronegativity, and reactivity of metal complexes. Biological evaluation showcased significantly enhanced efficacy of metal complexes in antimicrobial, anti-inflammatory, and antioxidant activities, with FePBZPHA exhibiting the highest potency. Molecular docking analysis highlighted their potential as therapeutic agents, with metal complexation enhancing binding affinity and interaction versatility. Overall, this study provides comprehensive insights into the synthesis, characterization, computational analysis, and biological evaluation of FePBZPHA, CoPBZPHA, and NiPBZPHA mixed-ligand complexes, suggesting promising applications in biomedicine and materials science. [ABSTRACT FROM AUTHOR]

• Novel Co(II) (C1), Ni(II) (C2), & Cu(II) (C3) mixed-ligand complexes have been synthesized. • Their antibacterial, antifungal & anti-inflammatory efficacy have been the focus of recent studies. • The C1, C2, and C3 complexes were found to be more potential anti-inflammatory candidates than the free ligands. • DFT & molecular docking results were correlated with in vitro activities & debated. Here, we combine the simple and readily synthesized azo-ligand [1-((4-Hydroxyphenyl)azo)-2-naphthalenol (PNP)] with 8-hydroxyquinoline (QPH) to develop and synthesize novel Co(II) (C1), Ni(II) (C2), and Cu(II) (C3) complexes. Their antibacterial, antifungal, and anti-inflammatory efficacy had been the focus of recent studies. This objective was reached by first synthesizing and characterizing novel C1, C2, and C3 complexes using elemental analysis, mass spectra, Fourier-transform infrared, electronic spectra, magnetic, Thermal, and molar ratio analysis. Octahedral structures were identified for the C1, C2, and C3 complexes. Quantum chemical characteristics and an optimized molecular structure for each substance were calculated using Density Functional Theory (DFT). To find out whether these substances are efficient in stopping the diffusion of dangerous microorganisms that are the most popular environmental pollutants, a disc diffusion check was carried out. All complexes demonstrated significantly larger inhibition zones (IZ) against both Gram-negative and Gram-positive bacteria compared to free ligands, with increases ranging from 70 % to 134 %. Against fungal strains, C2 and C3 showed the most significant enhancements, exhibiting up to 202 % increase in IZ compared to QPH and PNP. All complexes displayed reductions in minimum inhibitory concentration (MIC) compared to the free ligands against both bacteria and fungi. The most notable reductions were observed against Gram-negative bacteria, with complexes C1-C3 achieving up to 50 % reduction in MIC compared to QPH and PNP. Against fungal strains, complexes C2 and C3 generally showed better activity, with up to a 25 % reduction in MIC compared to the free ligands. Furthermore, the Egg albumin denaturation technique was studied to assess the anti-inflammatory activity. At a concentration of 10 %, C3 exhibited the highest activity at 83.26 %. As the concentration increased to 50 %, C3 maintained its superiority at 83.42%, followed closely by C2 at 78.39 %. At 100 %, C3 again displayed the highest activity at 84.13 %, while C2 and C1 showed comparable activity. Remarkably, at higher concentrations (250 % and 500 %), C3 consistently outperformed all other compounds, reaching an impressive antioxidant activity of 86.29 % at 250 % concentration. The antibacterial, antifungal, and anti-inflammatory activity was assisted by molecular docking investigation against 5JQ9 and 6CLV from Escherichia coli and Staphylococcus aureus , and COX-2 (5IKT) as anti-inflammatory target enzyme, which confirms the bioactivity behavior. In the interaction with 5JQ9, 6CLV, and 5IKT, C3 displayed strong H-donor and ionic interaction with (GLY42 and ASP85), (GLY42 and ASP85) and (CYS41 and GLY45). Notably, C3 consistently exhibited strong interactions across all three receptors, emphasizing its potential as an effective compound. These quantitative results provide valuable insights into the molecular interactions and binding affinities, supporting the bioactivity behavior observed in the experimental assays. In the end, DFT and molecular docking results were correlated with in vitro activities and debated. [Display omitted] [ABSTRACT FROM AUTHOR]

The exploration encompassed the synthesis and characterization of two innovative complexes, namely FePHNS and CuPHNS, employing a diverse array of analytical techniques such as elemental analysis, infrared and ultraviolet-visible spectroscopy, mass spectrometry, molar conductivity measurements, magnetic susceptibility assessments, and thermal analysis (TGA). In the spectral domain, infrared spectroscopy substantiated the tridentate ONS coordination of the PHNS ligand to the central metal atom. Thermal analysis offered valuable insights into the distribution and content of water molecules within the complexes. Density functional theory (DFT) calculations were harnessed to validate the molecular structures of both the PHNS ligand and its complex entities, providing an intricate comprehension of their quantum chemical parameters. The investigation extended to an evaluation of the in vitro antibacterial, antifungal, and antioxidant efficacy of the PHNS ligand and its complexes, revealing heightened biological activities for the complexes in comparison to the free PHNS ligand, notably with the CuPHNS complex demonstrating the highest activity, while the PHNS ligand exhibited the lowest. To delve into potential physiological activities, molecular docking studies were conducted, predicting the binding affinity of the compounds to proteins 2vf5 (Glucosamine-6-phosphate synthase in complex with glucosamine-6-phosphate) from Escherichia coli, 3cku (rate oxidase from Aspergillus flavus complexed with its inhibitor 8-azaxanthin and chloride) from Aspergillus flavus, and 5IJT (Crystal structure of Human Peroxiredoxin 2 Oxidized). The ensuing analysis of protein-ligand interactions and binding energies underscored the promising physiological activities of the investigated compounds, warranting further exploration for their potential in novel drug development. [Display omitted] • Novel Fe(III) and Cu(II) ions in molar ratios of 1:1 and 1:2 with PHNS ligand complexes have been synthesized. • Their in vitro antibacterial, antifungal, and antioxidant efficacy of the PHNS ligand and its complexes has been investigated. • The CuPHNS complex demonstrated the highest biological activity, while the PHNS ligand exhibited the lowest. • DFT and molecular docking results were correlated with in vitro activities [ABSTRACT FROM AUTHOR]

• Three distinct FeHNANSA, NiHNANSA, and CuHNANSA have been prepared & characterized via a wide variety of analytical methods. • In vitro experiments were conducted to evaluate the antibacterial, antifungal, anti-inflammatory, and antioxidant properties of the prepared compounds. • The metal complexes have heightened biological efficacy as compared to the free HNANSA ligand. • The findings obtained from docking experiments indicate that these compounds may possess a physiological function. Three novel metal complexes of 2‑hydroxy-1-naphthaldehyde azine (HNANSA) with iron(III), nickel(II), and copper(II) have been synthesized and characterized. Various analytical methods, such as elemental analysis, infrared spectroscopy, mass spectrometry, ultraviolet–visible spectroscopy, conductivity, magnetic testing, and thermal analysis, have been used to determine the structural and physical properties of the HNANSA and its metal complexes. The results indicated that; the HNANSA acts as a monobasic bi-dentate NO donor ligand and that the metal complexes contain water molecules in different patterns. Also, density functional theory (DFT) calculations have been performed to confirm the molecular structures and to study the quantum chemical parameters of the HNANSA and its metal complexes. Furthermore, the antibacterial, antifungal, anti-inflammatory, and antioxidant activities of the HNANSA and its metal complexes have been in vitro evaluated. The findings revealed that; the metal complexes have higher bioactivty than the free HNANSA ligand. Furthermore, molecular docking analyses have been performed against 2VF5 (Escherichia coli), 3CKU (Aspergillus flavus), 5IKT (Human Cyclooxygenase-2), and 5IJT (human peroxiredoxin 2), to estimate the binding affinities and interactions of the HNANSA and its metal complexes with target proteins. The results suggest that the HNANSA and its metal complexes may have potential applications in the development of new therapeutic agents. [Display omitted] [ABSTRACT FROM AUTHOR]

• Syntheses of new Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) complexes. • Characterization of the new complexes using various physicochemical and analytical techniques. • The free ligand and its metal complexes had been applied as disperse dyes on cotton fabrics. • The free ligand and its metal complexes were in vitro investigated for their antimicrobial activity. • Theoretical studies (DFT and molecular docking) were performed. Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino-5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10−4 - 3 ×10−4 Mol/L) sequence Beer's law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. For the gained datum, a tetrahedral geometrical structure has been suggested for each primed complex. Molecular docking investigation was carried out to ascertain the inhibitory action of the studied compounds against 1HNJ protein, the target enzyme for the antimicrobial agents. The findings showed that, when compared to other compounds, (C1) has the highest binding affinity. Therefore, these molecules might make good candidates for antimicrobials. The quantum chemical parameters are calculated, and the molecular structure complexes were theoretically optimized. [ABSTRACT FROM AUTHOR]

• Novel VO(II), Mn(II), Fe(III), Zn(II), and Ag(I)-benzenesulfonamide complexes have been synthesized. • The metal complexes have enhanced biological activity against their target microorganisms compared to the unbound ligand. • In vitro research was also conducted on the anti-inflammatory effects of the aforementioned substances. • The prepared compounds have physiological effects and might have broad use in the pharmaceutical industry. In this work, we synthesized and studied novel VO(II), Mn(II), Fe(III), Zn(II), and Ag(I) − 4-((2-hydroxy-1-naphthyl)azo) benzenesulfonamide complexes. Characterization techniques such as thermogravimetry (T.G.A), magnetic susceptibility testing, electrical conductivity studies, infrared spectroscopy, and mass spectroscopy all played crucial roles. Metal ions are coordinated by the azo Nitrogen (N N) and the hydroxyl Oxygen (–OH), as seen by the infrared spectra (IR). Our investigation of water's distribution and thermal behavior, in addition to its overall number, was made possible by techniques from thermogravimetry (T.G.A). The theoretical optimization of ligand (HL) and its metal complexes' molecular structures was accomplished by the use of density functional theory (DFT). Other quantum chemical properties might potentially be derived by using the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy levels. In vitro testing was performed on both the ligand and its complexes to see whether or not they were capable of inhibiting the growth of harmful bacteria and fungi. The metal complexes have enhanced biological activity against the target microorganisms compared to the unbound ligand. In vitro research was also conducted on the anti-inflammatory effects of the aforementioned substances. Surprisingly, the AgL complex was the least active of the compounds tested, while the FeL complex was the most active. Based on molecular docking studies, we hypothesized that the synthesized compounds would bind to the cyclooxygenase-2 (COX-2) enzyme (Protein Data Base (PDB) ID: 5IKT) and the E. coli DNA gyrase B receptor (PDB ID: 1KNZ). Binding energies were calculated after studying protein-substrate interactions in depth. The molecular docking indications are that these compounds have physiological effects and might have broad use in the pharmaceutical industry. [ABSTRACT FROM AUTHOR]