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In this work, theoretical calculations of o‐phenylphenol‐based non‐oxovanadium(IV) and organotin(IV) complexes, previously prepared and reported by our group, have been carried out by density functional theory (DFT). Density functional theory quantum chemical computations were used to explore the structural and spectroscopic characteristics of the complexes in this study. The inhibitory nature of complexes were revealed via molecular docking research, which were performed against selected breast cancer cell proteins, 5NWH and 3HB5. The optimization and stability of complexes 1–6, were conducted using optimized DFT/B3LYP/6–311++G (d, p) level. Simulated computations of the molecular electrostatic potential surface were also performed to analyze the reactive behavior of the non‐oxovanadium(IV) and organotin(IV) complexes. The stability and molecular reactivity of the molecules were computed using the HOMO‐LUMO energies, energy gap, chemical potential (μ), electronegativity (χ), hardness (η), and softness (S) values. In silico analysis through molecular docking, ADMET properties and toxicity evaluation was used to assess its anticancer activity, drug‐likeness property and toxicity. The binding constant value, evaluated from molecular docking, was found to be very promising, −10.1 kcal mol−1 observed for vanadium complex 5 and the complexes were found to exhibit inhibition constant as low as 0.0378 μMol. Root‐mean‐square deviation (RMSD) has been carried out to validate molecular docking studies, which have been found to be below 2.0 Å for the complexes, indicating successful docking of the ligand‐protein complex by the program. The complexes, evaluated for their toxicity behavior in terms of Lethal Dose, based on Globally Harmonized System (GHS), have been found to be chemical safe falling under the category III and V and hence can find use as future metallo‐based drugs. [ABSTRACT FROM AUTHOR]

A Cd(II) complex of composition Cd(C11H9CONHO)2 has been synthesized by treating CdCl2 (anhydrous) with potassium 1-naphthaleneacetohydroxamate (C11H9CONHOK) (KHL) in 1:2 molar ratio in MeOH. Various physicochemical studies including elemental analysis, molar conductivity, FTIR, UV-visible,1H and 13C NMR spectroscopic techniques were employed to interpret the structure of the complex. O,O-Coordination has been proposed through the carbonyl and hydroxamic oxygen atoms and a distorted tetrahedral geometry around cadmium is supported by physicochemical and computational studies. Density Functional Theory studies have shown the stability of the complex and predict various structural parameters (bond lengths and angles). Chemical reactivity descriptors and Mulliken charge analysis were also calculated and analyzed. Molecular docking studies were conducted to analyze the interaction of the ligand and complex with two proteins, Escherichia coli Tem1 beta-lactamase (PDB ID = 1BTL) and Alternaria alternata major allergen alt a 1 (PDB ID = 4AUD). Further, the ligand and complex were tested in vitro for their antimicrobial activity against selected microbes such as S. aureus, S. typhi, E. coli, S. flexneri, Rhizoctonia solani, Alternaria alternata, and Fusarium Sambucinum. The complex was more effective against A. alternata, showing inhibition specifically against S. typhi and E. coli. In vitro cytotoxicity studies were conducted on Rhabdomyosarcoma RD cancer cell lines. The results revealed a reduction in cell viability, correlating with increasing concentrations of the compounds, thereby indicating efficient cytotoxic activity. [ABSTRACT FROM AUTHOR]

The use of hydrogen as an alternate clean fuel over conventional fuels, in addition to its role in chemical industries giving rise to useful products like hydrocarbons, has been the subject of research for many years. The need for hydrogen gas production methods has ever since been in demand. This review offers a comprehensive exploration of applications of cobalt complexes in asymmetric hydrogenation, H2 production catalysis and the hydro‐functionalization of alkenes and alkynes. Cobalt metal stands out, particularly due to its distinctive involvement in potential single‐electron processes. The main objective of this review is to provide an insight into the role of cobalt‐based coordination complexes as catalysts in hydrogenation reactions. It delves into models for enantio‐induction and extensively investigates the role of cobalt complexes in hydrogen evolution and associated reactions. Cobalt selection as the central metal is attributed to its beneficial (II)/(III) redox couple state, which proves valuable in hydride transfer reactions. While the review is structured based on substrate types, its core focus lies in the mechanism‐driven exploration of catalytic systems. These catalytic systems exhibit versatility in facilitating the hydrogenation and hydro‐functionalization of various types of double bonds through the utilization of tridentate ligands. [ABSTRACT FROM AUTHOR]

The di- and trialkyltin(IV) complexes of composition R2SnC12-x(OAr), and n-Bu3Sn(OAr) (R = n-Bu and Me; x = 1 and 2; OAr = OC6H3But-2-Me-4) have been synthesized by the reactions of di-n-butyl and dimethyltin dichlorides and tri-n-butyltin(IV) chloride with 2-tert-butyl-4-methylphenol and triethylamine in tetrahydrofuran. The reaction of triphenyltin chloride with trimethylsilyl-2-t-butyl-4-methylphenoxide in the same solvent however, gives a complex of composition Ph3Sn(OAr). The complexes have been characterized by microanalyses, molar conductance measurements, molecular weight determinations and IR and ¹H, 13C and 119Sn NMR and mass spectral studies. Thermal behaviour of the complexes has been studied by TGA and DTA techniques. From the non-isothermal TG data, the kinetic and thermodynamic parameters have been calculated employing Coats-Redfern equation and the mechanism of decomposition has been computed using non-isothermal kinetic method. Thermal investigations on the blends of poly(methylmethacrylate). PMMA, with organotin(IV)-2-tert-buty1-4-methylphenoxides have shown increased thermal stability compared to pure PMMA suggesting thereby their potential as additives towards PMMA. [ABSTRACT FROM AUTHOR]

AbstractA copper(II) 2-chlorophenylacetohydroxamate complex has been synthesized using copper(II) chloride and potassium 2-chlorophenylacetohydroxamate in 1:2 molar ratio in methanol and characterized using CHN analysis, IR, 1H NMR, 13C NMR spectroscopy, and mass spectrometry. The hydroxamate ligand binds to metal via oxygen of carbonyl group and hydroxamic group (O, O bonding), and a distorted-square planar geometry has tentatively been proposed. The interactions between Staphylococcus aureus (bacterial receptor) ligand and complex, their inhibition constant, and binding energy values have been computed. The in vitro antimicrobial activity study against pathogenic gram –ve bacteria viz. Salmonella typhi and Escherichia coli; gram + ve S. aureus and Bacillus cereus by MIC method have revealed a significant antimicrobial potential. [ABSTRACT FROM AUTHOR]