Multifunctional nanocomposites capable of simultaneous energy and environmental applications are highly desirable for sustainable technologies. In this study, polyethylene glycol (PEG)-embedded Cu-Ni–Zn–O (PEG@CNZO) and pure Cu-Ni–Zn–O (CNZO) nanocomposites were prepared through a sol–gel approach. XRD confirmed the co-occurrence of NiO, CuO, and ZnO segments, while PEG incorporation enhanced crystallization at the (110) plane and reduced the crystallite size from 5.58 nm (CNZO) to 3.35 nm (PEG@CNZO). SEM/EDX and FTIR analyses demonstrated the morphology, elemental components, and metal–oxygen bonding of the composites. TGA-DSC revealed improved thermal stability and kinetic behavior, whereas UV-Vis spectroscopy showed a red shift in PEG@CNZO with a visible-light bandgap of 2.55 eV. Solar cells fabricated from CNZO and PEG@CNZO exhibited efficiencies of 7.97% and 9.12%, respectively. PEG@CNZO revealed a very high specific capacitance of 1893.3 F g−1 at 2 mA, 37.26 Wh kg−1 is the energy density, 0.12 kW kg−1 is power density, and 97.2% retention of capacitance after 5000 cycles. Under sunlight irradiation, PEG@CNZO achieved 100% decontamination of Congo Red (CR) and Methylene Blue (MB) dyes and exhibited anti-bacterial interest against Pseudomonas aeruginosa, Escherichia coli, and Staphylococcus aureus. These findings demonstrate the potential of PEG@CNZO as a multifunctional material for energy storage, solar energy conversion, photocatalytic wastewater treatment, and antimicrobial applications.

We synthesized SrO2(aq) and SrO2(et) nanoparticles (NPs) by treating strontium nitrate with aqueous and ethanolic extracts of Moringa oleifera leaves, respectively. This reaction was also performed in the presence of graphene oxide (GO) to produce SrCO3@GO(aq) and SrCO3@GO(et) nanocomposites (NCs), respectively. The nanomaterials (NMs) were characterized by X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy (UV-Vis), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and thermogravimetric analysis/differential scanning calorimetry (TGA/DSC). FTIR spectroscopy confirmed the characteristic Sr-O vibrations, along with additional absorption bands arising from GO and phytochemical-derived organic moieties capping the nanoparticle surfaces. The synthesized NMs exhibited crystallite sizes ranging from 2 to 45 nm, particle sizes from 34 to 271 nm, and band gaps between 4.48 and 5.63 eV. EDX analysis verified the presence of Sr, O, and C, confirming their spatial distribution. TGA-DSC analysis confirmed distinct thermal stability profiles for all materials, with SrCO3@GO(et) exhibiting the highest mass loss and enthalpy. The synthesized nanoproducts were evaluated for electrochemical performance using cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD), confirming their suitability as supercapacitor electrodes. The outstanding electrochemical performance of SrCO3@GO(et) (specific capacitance, 292.59 F g-1 at 1 mA) arises from the synergistic effects of M. oleifera ethanolic extract-derived phytochemicals, effective GO decoration, reduced crystallite and particle sizes, and the development of a porous, flower-like nanostructure. Collectively, these features position SrCO3@GO(et) as a highly promising electrode material for next-generation high-performance energy storage devices.

The study highlights the potential of biosynthesized CuO NPs in wastewater treatment, antibacterial activity against model bacterial strains (E. coli and B. subtilis) relevant to environmental contamination, and mitigation of pesticide contamination by treating copper nitrate with individual ethanolic extracts of Azadirachta indica (neem) leaves and Citrus limon (lemon peels) and also with their combined extracts (Azadirachta indica + Citrus limon). Characterization was performed by UV–Visible spectroscopy, FTIR analysis, X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive X-ray (EDX) spectroscopy. CuO NPs mediated by Azadirachta indica leaves, Citrus limon peels and the combined extract exhibited crystallite sizes of 57.17, 63.07 and 43.96 nm, respectively, by XRD studies and particle sizes of 32 nm, 38 nm and 30 nm, respectively, by SEM analysis. Antibacterial activity was assessed using the disc diffusion method with ampicillin and moxifloxacin as a reference drugs. Antioxidant potential was evaluated by the 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assay with ascorbic acid as reference. Catalytic activity was evaluated against cationic dyes named methylene blue (MB) and a crystal violet (CV) and anionic dye i.e., methyl orange (MO). Furthermore, their pesticidal activity was evaluated against the wheat pest S. granaries. The novelty of this study lies in showing that CuO NPs synthesized with combined extracts display enhanced multifunctional performance, while also reporting, to the best of our knowledge, their pesticidal efficacy against S. granaries for the first time. This establishes a direct link between synthesis strategy, structural features, and practical applications. Overall, the study highlights the applicability of biosynthesized CuO NPs as a green, cost-effective, and sustainable nanomaterial for addressing environmental pollution and promoting public health.

Plant-mediated nano-synthesis has emerged as an eco-friendly and sustainable alternative to conventional synthetic methods, attracting considerable research interest. In the current study, we employed the aqueous (aq) and ethanolic (et) extracts of Syzygium cumini leaves for the sustainable production of (MnO2)(aq), (MnO2)(et), (Fe3O4)(aq), and (Fe3O4)(et) nanoparticles (NPs) and their binary (Mn2FeO4)(aq) and (Mn2FeO4)(et) nanocomposites (NCs). The nanomaterials (NMs) were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis, Fourier-transform infrared spectroscopy (FT-IR), ultraviolet visible (UV-Vis), and thermogravimetric analysis-differential scanning calorimetry (TGA-DSC). Linear sweep voltammetry (LSV) experiments conducted in 1.0 M KOH at a scan rate of 10 mVs(-1) has shown the following trend of electrocatalytic-water splitting potential in terms of oxygen evolution reaction (OER) and hydrogen evolution reaction (HER): (Mn2FeO4)(et) > (Mn2FeO4)(aq) > (MnO2)(et) > (MnO2)(aq) > (Fe3O4)(et) > (Fe3O4)(aq). The (Mn2FeO4)(et) required an overpotential of 128 mV to deliver a current density of 10 mA cm(-2) (Tafel slope =118 mV dec(-1)) for HER and 294 mV to deliver 100 mA cm(-2) (Tafel slope = 52 mV dec(-1)) for OER. Its HER/OER activity was higher or at least comparable to the previously reported state-of-the-art electrocatalysts, due to its porous and uniform texture, variable oxidation state, and small crystallite size. Furthermore, it exhibited a remarkable double-layer capacitance (Cdl, 18 mF cm(-2)), highest electrochemical surface area (ECSA, of 450 cm(-2)) and excellent robust stability for 11 hrs, making it a promising candidate for high-performance electrocatalytic water-splitting applications.

Abstract In the current work, waste polystyrene‐based composite catalytic membrane (PSSA/PVA/Nd 2 O 3 ) was prepared by solution casting method. The functional, structural, thermal, morphological, compositional properties and surface area of the synthesized composite catalytic membrane and its precursors (PSSA, PVA, and Nd 2 O 3 ) were assessed using Fourier Transform‐Infrared Spectroscopy, X‐Ray Diffraction, Thermogravimetric, scanning electron microscopy, Energy Dispersive X‐Ray, and Brunauer–Emmett–Teller analysis, respectively. The newly prepared composite catalytic membrane was employed in the catalytic conversion of triglycerides in waste cooking corn oil (WCCO) to fatty acid methyl ester (FAMEs) chemically known as biodiesel. The formation of biodiesel was confirmed using Fourier Transform Infrared Spectroscopy and Proton Nuclear Magnetic Spectroscopy. The FAMEs composition of WCCO biodiesel was ascertained by Gas Chromatography–Mass Spectrometry technique, which revealed the presence of C‐12 to C‐24 FAMEs at different retention times. Numerous factors, including the oil:methanol ratio (1:10, 1:15, and 1:20), catalyst quantity (1, 2, and 3 weight %), reaction duration (3.0, 4.0, and 5.0 h), and temperature (100°C–140°C), were thoroughly examined and optimized using both conventional and response surface methodology (RSM) methods. The maximum percentage yield of biodiesel was obtained at 1:20 (oil: methanol molar ratio), 3 wt % (catalyst concentration), 5 h (reaction duration), and 140°C (temperature). The best comparison was obtained between conventional and RSM optimization. The physical parameters like density, viscosity, acid number, and fuel properties like cloud point, pour point, and flash point were assessed and found within ASTM limits.

In the present report, a novel photocatalyst g-C3N4/Cu-MOF/Nd2O3@NiO was prepared using g-C3N4, Cu-MOF, and Nd2O3@NiO as the individual components using an ultrasonic-assisted wet-impregnation method. Fourier Transform Infrared (FTIR) spectroscopy, X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), and Energy Dispersive X-ray (EDX) analysis of the nanocomposite and its individual components were performed for vibrational, morphological, structural, and elemental characterization, respectively. The appearance of vibrational bands at 813 cm-1 for g-C3N4, 665 cm-1 for the Nd-O, 511 cm-1 for NiO, and 599 cm-1 for Cu-O indicates preparation of g-C3N4/Cu-BDC/Nd2O3@NiO nanocomposite. An irregular flake-like morphology of the nanocomposite was observed in SEM images. The appearance of sharp peaks in X-ray diffraction analysis indicated the crystalline nature of the nanocomposite and its individual components. EDX analysis indicated the presence of all elements that made up the composition of the nanocomposite and its individual components. A comprehensive photocatalytic study using nanocomposite and its individual components as photocatalysts was conducted on the degradation of Methylene blue (MB) as a target pollutant. The results indicated that the nanocomposite degraded the target pollutant more efficiently than its individual components at various parameters such as pH, time, concentration of catalyst, and pollutant. The nanocomposite showed maximum degradation of 91% at pH 11, a catalyst dose of 10 mg, and 140 minutes of irradiation time in sunlight. The nanocomposite and its individual components were also tested for the production of Hydrogen Peroxide (H2O2), and a higher production rate of 0.19 mg/L was obtained by the nanocomposite.

A green route was established for the synthesis of cobalt oxide, i.e., Co3O4(aq) and Co3O4(et) nanoparticles (NPs) by treating cobalt(II) nitrate hexahydrate with aqueous and ethanolic extracts, respectively, of Bauhinia variegate leaves. The synthesized NPs were sonicated with carbon nanotubes (CNTs) in different (97:3, 94:6, and 91:9) ratios to produce Co3O4(aq)@CNT1, Co3O4(aq)@CNT2, Co3O4(aq)@CNT3, Co3O4(et)@CNT1, Co3O4(et)@CNT2, and Co3O4(et)@CNT3 nanocomposites (NCs). The structural, morphological, and thermal studies of the nanomaterials (NMs) were performed by X-ray diffraction (XRD), Fourier-transform infrared (FTIR), UV-Visible, scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and DSC analyses. The average crystalline sizes of Co3O4(aq) (22.54 nm) and Co3O4(et) (20.48 nm) were decreased to 13.73-16.82 nm and 16.08-19.47 nm, respectively, in their respective CNT decorated NC counterparts. The NMs derived from aqueous and ethanolic extracts of B. variegate leaves have shown band gaps in the ranges of 4.74-5.15 and 5.1-5.36 eV, respectively. SEM analysis revealed irregular, spherical, and porous morphologies, except for Co3O4(et), which was highly agglomerated. CNTs were well-dispersed within the Co3O4 matrix, forming smooth surfaces and enhancing electrical conductivity. The average particle sizes ranged from 22.81 to 54.65 nm. The electrochemical potential of the synthesized NMs was tested by cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD). All the NMs have shown oxidation and reduction peaks, elaborating their reversible charging and discharging behavior and their possible applications for battery. Co3O4et)@CNT3 exhibited the highest specific capacitance value of 989.25 F g-1, showcasing its exceptional potential as a supercapacitor (SC) material. All the synthesized NMs except Co3O4(aq) have shown significant antibacterial potential (ZOI = 9-13mm) as compared to tetracycline (ZOI = 21mm) against Bacillus subtilis (Gram-positive) by disc diffusion method.

This study evaluates the biological potential of green-synthesized nickel oxide (NiO) nanoparticles (NPs) and its nanocomposite with graphene oxide (NiO@GO), derived from aqueous (aq) and ethanolic (et) leaf extracts of Elettaria cardamomum (E. cardamomum). The plant extracts were quantified for phytochemicals, including total phenolic contents (TPC) and total flavonoid contents (TFC). The NPs and NiO@GO nanocomposites (NCs) were evaluated for their antioxidant potential via DPPH and FRAP assays, antibacterial activity against E. coli and B. subtilis. The biocompatibility was evaluated against red blood cells (RBCs) and the anticancer activity against HepG2 cell line using MTT assay. The TPC and TFC of the extracts ranged from 37 ± 0.35 to 44 ± 0.20 mg GAE/g and from 51 ± 0.25 to 57 ± 0.30 mg QE/g, respectively. The retention of TPC and TFC in the nanocomposites was found to be 18–19 and 8–10

Neonicotinoids are effective against several agricultural pests that may severely harm plants and reduce yields (almost 90% of neonicotinoids are used in seed treatment) and almost 120 countries reported neonicotinoids at the global level and their market volume was predicted to be 8.37 billion by 2032. In this research work, the toxicity and other health effects of selected neonicotinoid insecticides were determined through a computational study, which employed the ProTox-3.0 web server. For ADME analysis, the SwissADME server was utilized. As a result, oral toxicity, organ toxicity (hepatotoxicity, cardiotoxicity, nephrotoxicity, neurotoxicity) and toxicity endpoints (carcinogenicity, immunotoxicity and mutagenicity) were calculated by ProTox-3.0 and various features like physicochemical, pharmacokinetics, lipophilicity and bioavailability radar were obtained by utilizing SwissADME. Our findings revealed that imidaclothiz was considered safer comparatively as it belongs to class 5, although, was found active in organ toxicity, shown by ProTox-3.0 results and ADME analysis of imidaclothiz also suggested that this compound did not act as a cytochrome P450 (CYP) inhibitor, exhibiting fine pharmacokinetic features. It was concluded by ProTox3.0 results that most of the chosen compounds were carcinogenic (cancer-causing), mutagenic and respiratory toxic and acquired high GI absorption and oral bioavailable revealed by the SwissADME web server. Experimental validation is needed to further assess their effects on human health.

This study presents a sustainable approach for the Psidium guajava mediated synthesis of aqueous extract based-Mn2O3/Mn3O4 and ethanolic extract based-MnO2 nanoparticles (NPs), and their nanocomposites (NCs) with 3, 6 and 9 % carbon nanotubes (CNTs). The XRD patterns revealed cubic Mn2O3, tetragonal Mn3O4 and orthorhombic/monoclinic MnO2 phases. FE-SEM analysis showed nanosheets, polymorphic, and spherical morphologies. Mn2O3/Mn3O4 showed a lower band gap (2.96 eV) compared to MnO2 (3.52 eV), which was further decreased to 2.77 eV in Mn2O3/Mn3O4@CNT3% contributing to its exceptional electrochemical performance. The NMs were tested for their electrochemical performance using galvanostatic charge-discharge (GCD), cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Among all the nanomaterials, the Mn2O3/Mn3O4@CNT-3% composite had the highest specific capacitance of 1176 F g(-1) at a current density of 1 A g(-1) and a power density of 60.8 W kg(-1), with a low charge-transfer resistance of 12 Omega, demonstrating its strong potential for practical supercapacitor applications.

In the current work, waste polystyrene-based composite catalytic membrane (PSSA/PVA/Nd2O3) was prepared by solution casting method. The functional, structural, thermal, morphological, compositional properties and surface area of the synthesized composite catalytic membrane and its precursors (PSSA, PVA, and Nd2O3) were assessed using Fourier Transform-Infrared Spectroscopy, X-Ray Diffraction, Thermogravimetric, scanning electron microscopy, Energy Dispersive X-Ray, and Brunauer-Emmett-Teller analysis, respectively. The newly prepared composite catalytic membrane was employed in the catalytic conversion of triglycerides in waste cooking corn oil (WCCO) to fatty acid methyl ester (FAMEs) chemically known as biodiesel. The formation of biodiesel was confirmed using Fourier Transform Infrared Spectroscopy and Proton Nuclear Magnetic Spectroscopy. The FAMEs composition of WCCO biodiesel was ascertained by Gas Chromatography-Mass Spectrometry technique, which revealed the presence of C-12 to C-24 FAMEs at different retention times. Numerous factors, including the oil:methanol ratio (1:10, 1:15, and 1:20), catalyst quantity (1, 2, and 3 weight %), reaction duration (3.0, 4.0, and 5.0 h), and temperature (100 degrees C-140 degrees C), were thoroughly examined and optimized using both conventional and response surface methodology (RSM) methods. The maximum percentage yield of biodiesel was obtained at 1:20 (oil: methanol molar ratio), 3 wt % (catalyst concentration), 5 h (reaction duration), and 140 degrees C (temperature). The best comparison was obtained between conventional and RSM optimization. The physical parameters like density, viscosity, acid number, and fuel properties like cloud point, pour point, and flash point were assessed and found within ASTM limits.

SrO 2 and SrCO 3 @GO nanomaterials were synthesized using aqueous/ethanolic extracts of Moringa oleifera leaves. SrCO 3 @GO (et) exhibited superior electrochemical performance (292.59 F g −1 ), highlighting its potential for advanced energy storage systems.

A new Schiff base, “ethyl 4-((4-hydroxybenzylidene)amino)benzoate” (EHAB) has been synthesized by condensing ethyl-4-aminobenzoate with 4-hydroxybenzaldehyde using ethanol. The synthesized Schiff base was characterized using various analytical techniques, including elemental (C, H, and N) analysis, UV–Visible spectroscopy, FT-IR, multinuclear (1H and 13C) NMR, and TGA/DSC measurements. The Schiff base was further investigated for its DNA-binding affinity. The results indicate that the entitled compound has a moderate binding constant value and binds through an intercalation mode. Computational studies were performed using density functional theory at the B3LYP//def2-TZVP level to investigate structural properties, molecular electrostatic potential (MEP) maps, and infrared and UV-Visible absorption properties. Additionally, the binding of the Schiff base with DNA was evaluated through molecular docking studies, which yielded a binding score of – 6.68 kcal/mol.

A Schiff base N 1-(2,4-dichlorobenzylidene)hexane-1,6-diamine (L) was synthesized by stirring 2,4-dichlorobenzaldehyde with hexane-1,6-diamine in methanol. The 'L' was reacted with Me2SnCl2, Bu2SnCl2, Ph2SnCl2, and Ph3SnCl to produce the organotin(IV) products 1, 2, 3 and 4, respectively. The products were characterized by elemental analysis (CHN), FTIR, NMR (1H & 13C), UV-visible studies, thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and computational studies. FTIR spectroscopy confirmed the penta-coordinated solid structures, while UV-vis analysis showed pi-pi (benzene) and n-pi (-C & boxH;N-) transitions. TGA indicated thermal decomposition, leaving Sn or Sn+C residues. The optimized molecular parameters were calculated using DFT at the B3LYP/6-311G+ level of theory, verifying the trigonal bipyramidal coordination geometries. EHOMO, ELUMO, Delta E, electronic chemical potential (mu), electron affinity (A), ionization energy (I), dipole moment, chemical softness (sigma), electrophilicity index (omega), and chemical hardness (eta) were also calculated and compared. In comparison to free L, the complexes (1-4) exhibited significantly improved antibacterial efficacy against B. subtilis and E. coli. The product 1 displayed 95% biofilm inhibition of E. coli, which was even higher as compared to that (85%) of standard drug- ciprofloxacin. The observed % lyses of the products 1 and 3 were almost in the safe range (9.51-11.56%), indicating their safe medicinal use.

In this work, Ni-BDC MOF@Pr2O3 nanocomposite was prepared and characterized by various analytical techniques such as FT-IR, XRD, SEM, EDX and TGA. In FT-IR spectrum of Ni-BDC MOF@Pr2O3 composite, the transmittance peaks appeared at 601 cm− 1 and 452 cm− 1 correlated with Pr-O and Ni-O bonds, respectively. The diffraction peaks of composite (Ni-BDC MOF@Pr2O3) after incorporation of Pr2O3 were slightly shifted indicating fabrication of composite. The composite represents cauliflower like morphology. The elemental composition of prepared composite was assessed using EDX analysis. The thermal stability of composite was conducted using TGA analysis. The photocatalytic performance of the composite was investigated using methylene blue (MB) dye under a sunlight source with irradiation of 180 min. Maximum degradation exhibited 93.26

Transition metal complexes of the type [M(HL)(2)(H2O)(2)] and [Hg(HL)(2)], where M = Fe(II), Zn(II), and Cd(II) and HL = 2,4-dichloro-6-((o-tolylimino)methyl)phenol (derived from condensation of 3,5-dichlorosalicylaldehyde with o-toluidine), were synthesized and characterized using various techniques, UV-visible, FT-IR, NMR, x-ray diffraction (XRD), elemental analysis, magnetic measurement, thermogravimetric analysis (TGA), and density functional theory (DFT) analysis. The coordination mode of the ligand with metal(II) ions was determined by spectroscopic and DFT analysis, which suggest that ligand (HL) exhibit bidentate behavior, coordinating through the N and O atoms in metal complexes (1-4). Additionally electronic spectra, and DFT optimized data, indicate that the Hg(II) complex adopts a tetrahedral geometry, while the Zn(II), Cd (II), and Fe (II) complexes exhibit a distorted octahedral geometry. TGA of complexes (1-3) indicated the presence of water molecules coordinated to the central metal ions (Fe2 +, Zn2 +, and Cd2 +). Conductivity measurements further supported the non-electrolytic nature of the metal complexes. The biological significance of the ligand (HL) and synthesized metal complexes (1-4) was subsequently assessed through molecular docking studies targeting the active site of the receptor proteins (IT9U, 2RHL, 3PL3, and 5UIV). The docking results showed a strong correlation with the experimentally observed antimicrobial activity. In silico ADMET analysis indicated favorable pharmacokinetic profiles, suggesting potential for development as novel antimicrobial agents with desirable oral drug-like properties. The antibacterial activities of the compounds were evaluated in comparison with the standard drug ciprofloxacin, while their antifungal activities were assessed against the reference antifungal drug fluconazole. The synthesized Schiff base ligand (HL) and its associated metal(II) complexes exhibited antibacterial and antifungal activities, demonstrating that complexes (1-4) possess substantial biological effectiveness toward various strains, including Escherichia coli, Bacillus subtilis, Aspergillus flavus, Candida albicans, and Aspergillus niger.

Current studies were performed to synthesize homo- (Sn & Sn) and heteronuclear (Sn & Cd/Zn) complexes (1-7) of sarcosine dithiocarbamate and investigate their antibacterial and anti-inflammatory potential. Homobimetallic products, i.e., Ph2(Cl)SnSSCLSn(Cl)Me2 (1), Ph2(Cl)SnSSCLSn(Cl)Me3 (2), Ph2(Cl)SnSSCLSnBu3 (3) were produced by a reaction of sarcosine (HLH), CS2 and Ph2SnCl2 and then with Me2SnCl2, Me3SnCl and Bu3SnCl, respectively. Ph3SnSSCLSn(Cl)Bu2 (4) and Ph3SnSSCLSnMe3 (5) were produced by reacting HLH with KOH, CS2 and Ph3SnCl firstly and then with Bu2SnCl2 and Me3SnCl, respectively. The heteronuclear products, i.e., (Ph3SnSSCL)2Cd (6) and (Ph3SnSSCL)2Zn (7) were formed by reaction between HLH, KOH, CS2 and Ph3SnCl followed by treatment with CdCl2 or ZnCl2, respectively. Elemental analysis data was agreed well with the molecular composition of the products. Fourier transform infrared (FTIR) spectroscopy have shown the bidentate binding of carboxylate and dithiocarbamate donor sites of ligand. Proton nuclear magnetic resonance (1H NMR) spectroscopy of 3 displayed the expected signals of ligand portion and organotin(IV) moieties. TGA data of product 7 verified its heterobimetallic (2Sn, ZnO) composition. All the products except 4 and 6 exhibited significant antimicrobial activities as compared to free ligand. The highest anti-inflammatory potential was displayed by product 3.

The current study reports synthesis, characterization, computational investigation and biological evaluation of designed pentamethylcyclopentadienyl ruthenium(III) carboxylate complex [Ru*Cp (TA)Cl]. Structural evaluation has been done via FTIR, UV-Visible, (HNMR)-H-1 and elemental analysis. The obtained Delta upsilon (upsilon(as) COO- - upsilon(sm) COO-) findings found as 244 cm(-1), which explore bidendate mode of carboxylate moiety. Quantum computations were performed utilizing the DTF / B3LYP methodology to determine structural parameters. Vibrational frequency computations were performed using basis set (B3LYP / 6-31 G (d, p) LanL2DZ), based on total energy distribution (TED) of vibrational mode, which was calculated using scaled quantum mechanics (SQM). In FMO calculations, lower energy gap [LUMOHOMO] was used to evaluate global reactivity parameters (GPR), charge transfer, and bioactivity. Structural-activity relationship (SAR) was employed to explain how in vitro biological activity results supported in silico findings. The SSDNA-binding constant 3.3 x 10(6) +/- 2.73 M-1 indicated strong biding potential of [Ru*Cp (TA)Cl] with DNA which was corroborated by docking score -6.62 Kcal/mol. Studied complex has considerable antibacterial potency with Bacillus subtilis (5ZW4) exhibiting activity index 90.12 +/- 0.07 % (p < 0.05) with 1C50 = 5.43 +/- 0.02 mM and binding affinity equal to -9.93 Kcal/mol. The complex has lower alpha-amylase inhibitory potential compared to conventional drug. Predictive pharmacokinetic parameters indicate that the metal complex has desirable drug-like qualities, making as interesting candidates for future therapeutic development.