Nicotinamide Complexes Research Articles

Synthesis, and spectroscopic characterizations of gold(III) complexes containing nitrogen-heterocycle based pyridine derivatives as a biomolecular chelates

Three gold(III) nanostructured complexes of nicotinamide (nta), picolinic acid (pica), and isonicotinic acid (inta) were synthesized by the reacted of AuCl3 salt with nta, pica, and inta with 1:2 stoichiometry in the alcoholic medium. The solid products obtained were formulated by comparing experimental and calculated data for microanalytical (C, H, N) and metal. Both produce 1:2 compounds with metal ions. The prepared complexes were characterized by different physico-spectroscopic techniques. The FTIR, and 1H NMR spectral analysis, morphological analysis (scanning electron microscopy SEM, transmittance TEM, and X-ray powder diffraction XRD) of these complexes have been discussed. The conductive behavior of the complexes indicates that all of them behave as electrolytic behavior. The mononuclear gold(III) complexes have formulated as [Au(nta)2(Cl)2].Cl, [Au(pica)2].Cl and [Au(inta)2].Cl. The shifts of the ν(N–H) amino, ν(C=N) pyridine, and ν(C=O) carboxylic stretches have been monitored to find out the donor sites of the ligands. According to the experimental data, the three complexes can be characterized in the solid state as mononuclear, with a four-coordinate stereochemistry. KEY WORDS: Gold complex, Nicotinamide, Picolinic acid, Isonicotinic acid, Nanostructure, Spectroscopic Bull. Chem. Soc. Ethiop. 2025, 39(1), 111-121. DOI: https://dx.doi.org/10.4314/bcse.v39i1.9

Hirshfeld surface analysis, interaction energy calculations and in silico anti-SARS-CoV-2 potentials of metal (II) 3,4-dimethoxybenzoate with nicotinamide complexes

In this study, types of the intermolecular interactions, the intermolecular interaction energies, void analysis of diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)zinc(II) dihydrate (Complex 1), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)nickel(II) dihydrate (Complex 2), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)cobalt(II) dihydrate (Complex 3), whose crystal structures were characterized before, were investigated with the help of the CrystalExplorer program (Version 21.5). It has been determined that H…H, H…O/O…H, H…C/C…H, H…N/N…H, C…C, C…O/O…C, O…O, and C…N/N…C interactions are intermolecular interactions that contribute to the Hirshfeld surface of the complexes. According to the results of the interaction energy analysis calculated with the help of B3LYP/6-31G(d,p), B3LYP/6-31G(d), B3LYP/3-21G, HF/6-31G(d,p), HF/6-31G(d), HF/3-21G, DFT/6-31G(d,p), DFT/6-31G(d), DFT/3-21G, MP2/6-31G(d,p), MP2/6-31G(d), MP2/3-21G basis sets, the major amount of the total energy is contributed by electrostatic and polarization energies. The interactions between Complexes 1-3 and the main protease enzyme and the spike protein of Omicron variant of the SARS-CoV-2 were investigated by Molecular docking studies. It was determined that complexes 1-3 and the main protease enzyme and the spike protein of Omicron variant of the SARS-CoV-2 interact via attractive charges, hydrogen bonding, electrostatic contacts, and hydrophobic interactions. According to the obtained results, further in vivo/in vitro studies are recommended for complex 3. The results determined as a result of interaction energy analysis and molecular docking studies show that the hydrogen bonds formed by the hydrogen bond donor/acceptor groups in the structure of the complexes are an important factor in both the stability of the crystal package and inhibition of important enzymes of SARS CoV-2.

Synthesis, Characterization, Antibacterial Activity and Molecular Docking of Mixed Ligand Complexes of Nicotinamide and Isoniazid

Synthesis, Characterization, Antibacterial Activity and Molecular Docking of Mixed Ligand Complexes of Nicotinamide and Isoniazid

Synthesis, structural, magnetic and thermal studies of copper(II) 5,5-diethylbarbiturate complexes with nicotinamide, 2,2′-bipyridine and triethanolamine

Three new copper(II) 5,5-diethylbarbiturate (barb) complexes of nicotinamide (nia), 2,2′-bipyridine (bpy) and triethanolamine (tea), trans-[Cu(barb)2(nia)2]⋅2H2O (1), cis-[Cu(barb)2(bpy)]⋅3H2O (2) and [Cu2(barb)2(tea)2]⋅2H2O (3), were synthesized and characterized by elemental analysis, spectroscopic (UV-Vis and FTIR) and magnetic moment measurements. Single crystal X-ray crystallographic measurements showed that 1 and 2 are mononuclear, while 3 is binuclear, in which two copper centers were bridged by deprotonated ethanol groups of two tea ligands. The barb ligand in these complexes is a bidentate N, O-donor. Thermal analysis (TG/DTA) studies in air indicated that the complexes first dehydrated and then the decomposition of nia, bpy or tea ligands occurred. The last exothermic stage was associated with degradation of the barb moiety to yield CuO as the end product.

COMPUTATIONAL STUDY OF NICOTINAMIDE WITH PARENT URACIL AND ANTICANCER URACIL DERIVATIVES

The density functional theory calculations have been applied to investigate hydrogen-bonded complexes of nicotinamide with parent uracil and its anticancer derivatives namely 5 fluorouracil and 2 thiouracil. The optimized complexes are analyzed in terms of structural, electronic, and energetic changes, binding free energy and enthalpy changes, dipole moments, atomic charge variation, electron delocalizations, topological parameters, chemical reactivity descriptors, etc. The study suggests that the most stable complexes are formed by nicotinamide with fluorouracil and the least stable with thiouracil. The uracil and its derivatives act as far better hydrogen bond donors than nicotinamide in the optimized complexes. Significant charge transfer between nicotinamide and parent uracil and its derivatives is suggested by Frontier Molecular Orbital (FMO) analysis and E(2) from Natural Bond Orbital analysis. The present computational study shows that uracil drugs form stable intercalation sites with nicotinamide. The results may prove useful in the molecular designing of new anticancer agents.

Determination of Intermolecular Interactions of Nicotinamide Liganded Complexes of Co(II), Cu(II), Ni(II) and Zn(II) 4-Formilbenzoates by Hirshfeld Surface Analysis and Investigation of Interaction Energies.

CrystalExplorer program is a program that has been used frequently in the field of theoretical chemistry in recent years and its popularity has increased. First of all, Hirshfeld surface analysis of molecules can be done in this program. Thanks to Hirshfeld surface analysis, intermolecular interactions and their contributions to the crystal surface can be determined. In this study, Hirshfeld surface analyzes and energy frameworks of nicotinamide complexes of Co(II), Cu(II), Ni(II) and Zn(II) 4-formylbenzoate were investigated. Dnorm index, shape index, curvature index and 2D fingerprint graphs were examined for all complexes. In addition, the intermolecular interaction energies of the complexes were calculated using the CE-B3LYP/6-31G (d,p) and CEHF/3-21G energy models. As a result of all these, it was seen that the most important interaction in the four isostructured complexes was H...H interactions.
 According to Hirshfeld surface analysis and energy frameworks, O-H...O and N-H...O hydrogen bonds and π•••π stacking and C−H••π interaction energies are seen as the most important interaction types in the crystal structure.

A Novel Technological Breakthrough in Effective Body Recomposition and Weight Management: A Therapeutic Strategy

Obesity and overweight are now defined as an epidemic. An array of evidence substantiates that existing weight loss strategies and programs have not worked. Fat is the lightest of macromolecules, the highest energy reserve of the body, and the last reservoir of survival insurance to be expended. Conventional weight loss concepts and therapies, for the most part, are based on two primary factors; people eat too much and don’t exercise enough. However, with the increase in gym memberships there has also been a significant increase in the purchase of more wholesome foods. The trajectory of obesity therefore should be decreasing; but it’s not. Furthermore, even the culturally ingrained term “weight loss” itself establishes “heaviness” as the primary criteria for evaluating body composition and size, i.e., scale weight, an inaccurate and erroneous measuring criterion owing to additional variables. An additional 10 factors that contribute to a reduction in metabolic rate and an increase in fat storage have been identified. Individually or in combination, these factors are almost totally ignored or omitted from considerations regarding the etiology of obesity. We developed TrimRox, a stimulant‐ and sugar‐free Prodosomed® TRCAP21 nutraceutical technology, utilizing six standardized extracts comprising of D‐ribose nicotinamide complex, Gynostemma pentaphyllum leaf extract, Myrciaria Dubia whole‐berry extract, Ilex guayusa Loes. (Guayusa) leaf extract, Purple Tea Camellia sinensis extract (PurpleForce™), and alpha Glyceryl phosphoryl choline that effectively addresses all the contributing factors. A 21‐day concept validation physician‐supervised pilot study on the TRCAP21 was conducted in 9 subjects to assess changes in various body parts, including chest, upper arms, waist/belly, hips, and thighs, as well as body weight. The results demonstrated that all subjects experienced a significant reduction in size of one or more of these body parts and significant reduction in body weight. A randomized double‐blind placebo‐controlled study is in progress.

Synthesis, characterization and antibacterial activity of mixed ligand complexes of Nicotinamide and 2,2′-Bipyridine

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Mixed Ligand Complexes of Schiff Base and Nicotinamide: Synthesis, Characterization and Antimicrobial Activities

A new Schiff base of HL has been synthesized from amoxicillin drug and 4-Chlorobenzophenone. Cr (III), Fe (III), Co (II), Ni (II), Cu (II), Cd (II) and Hg (II) mixed ligands complexes of Schiff base and Nicotinamide. Diagnosis of synthesis ligand and its complexes are done by1HNMR, 13CNMR and thermal analysis for HL ligand, FTIR, UV-visible, molar conductance, CHN analysis, magnetic susceptility and atomic absorption. Octahedral geometries have been suggested for all complexes. All compounds under study were tested antimicrobial activity against four type of bacteria such as Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus Bacillis subtilis in nutrient agar.

Novel Cu(II) and Ni(II) complexes of nicotinamide based Mannich base: Synthesis, characterization, DFT calculation, DNA binding, molecular docking, antioxidant, antimicrobial activities

Nicotinamide incorporating Mannich base ligand (L), Cu(II) and Ni (II) complexes of [CuLCl2].2H2O (1) and [NiLCl2].2H2O (2) were synthesized and characterized by elemental analysis, FT-IR, UV–Visible, ESR and mass spectrometric methods. The square planar geometry of the complexes (1 and 2) were confirmed from analytical and diverse spectroscopic methods. Cyclic votammetric behaviors of complexes (1 and 2) were studied. The optimized geometry of L, complexes (1 and 2) were obtained by Density Functional Theory (DFT) calculations. DNA binding ability of complexes (1 and 2) were studied by electronic absorption and fluorescence techniques. Both the spectroscopic results show that complex 1 (9.64 × 104 M−1) has good binding affinity than complex 2 (6.07 × 104 M−1). The interaction of complexes (1 and 2) with CT-DNA was explored by Molecular docking analysis revealed that an efficient interaction of complexes (1 and 2) with the DNA. The results indicate that prepared complexes (1 and 2) have better binding ability with DNA double helix. Antioxidant activities of complexes (1 and 2) have studied by DPPH method and results suggest that prepared complexes (1 and 2) have better radical scavenging ability. Antimicrobial activities of ligand (L) and complexes (1 and 2) were tested against selected bacterial and fungal pathogens results shows that prepared compounds have higher antimicrobial activity against E. coli and A. niger antimicrobial species than others.

Nicotinamide complex of silver(III) with expanded coordination number

In strongly alkaline media ([OH−] ≥ 0.12 M), nicotinamide (nica) forms a complex with square-planar Ag(OH)4− [nica] ≥ 0.05 M. The complex decomposes in seconds to nicotinamide N-oxide. The correlation of maximum absorbance of the complex with concentrations of nicotinamide and hydroxide requires that the complex is either the five-coordinate Ag(OH)4(H-1nica)2− or the six-coordinate Ag(OH)5(nica)2−. Comparison with the reactions of Ag(OH)4− with nicotinate ion (nic−) and acetamide under similar conditions indicates that nicotinamide coordinates with Ag(OH)4− by the amido group rather than the nitrogen on the pyridine ring or the amido oxygen. Kinetics of the Ag(III)-nica redox reaction are consistent with direct reaction between nicotinamide and uncoordinated Ag(OH4)−. Oxidation takes place at the pyridine ring, yielding nicotinamide N-oxide. Silver(III) is reduced to monovalent silver.

Antimicrobial and antioxidant studies of novel mixed-metal complexes of benzoyl-aminoethanoic acid-nicotinamide: Microwave-assisted green synthesis, spectroscopic characterization and molecular modeling

Purpose: To enhance the antimicrobial and antioxidant activities of benzoylaminoethanoic acid (BAEA) and nicotinamide (NA).Methods: Complexes of benzoylaminoethanoic acid (BAEA) and nicotinamide (NA) were prepared in a microwave oven. These metal complexes were evaluated by various techniques including 1H and 13C nuclear magnetic resonance spectrometry (NMR), infrared spectrometry (IR), ultraviolet-visible spectrometry (UV), mass spectrometry (MS), thermogravemetric analysis (TGA) and molar conductivity. The synthesized compounds were screened for both antibacterial and antifungal activities using disc diffusion technique. 1,1-Diphenyl-2-picrylhydrazyl (DPPH) radical scavenging method was used to assess the antioxidant activity of the complexes.Results: Based on the results of spectroscopic techniques and physicochemical characterization, these complexes have been named [Cu(NA)2(BAEA)Cl2], [Co(NA)2(BAEA)Cl2], and [Ni(NA)2](BAEA)Cl2], respectively. A model structure with a distorted octahedron was proposed based on the outcome of the magnetic, analytical and spectral analyses. Synthesized metal complexes were more effective and efficient than nicotinamide and benzoylaminoethanoic acid.Conclusion: Efficiently synthesized mixed metal complexes were prepared using a simple, eco-friendly rapid green chemistry methodology. The newly synthesized complexes have significant antimicrobial activities against the test bacterial and fungal strains.Keywords: Antimicrobial agents, Antioxidant, Nicotinamide, Benzoylaminoethanoic acid, Mixed ligand complexes, Eco-friendly

Preparation and Characterization of Toxic Metal Complexes of Nicotinamide and Nicotinic acid

Cd(II), Hg(II) and Pb(II) were reacted with nicotinamide and nicotinic acid (vitamin B3) in the aqueous medium. The solid products obtained were formulated by comparing the experimental and calculated data for C, H, N and metal. Both produce 2:1 compounds with the metal ions. The prepared complexes were characterized by different physicochemical methods. The UV-vis, FTIR spectral analysis, TG analysis of these complexes have been discussed. The conductance behavior of the complexes indicates that all of them behave as weak electrolytes.Journal of Bangladesh Academy of Sciences, Vol. 41, No. 1, 37-45, 2017

Synthesis, spectral analysis, stability constants, antioxidant and biological activities of Co (II), Ni (II) and Cu (II) mixed ligand complexes of nicotinamide, theophylline and thiocyanate

In the present study, transition metal complexes or coordination entities with metal precursors such as Co (II), Ni (II) and Cu (II) of mixed ligands namely, nicotinamide (NA), theophylline (TP) and KSCN in water were synthesized under refluxing conditions. The optimization of the reactions to obtain the composition of complexes was performed. The structural elucidation of the complexes was undertaken by using physico-chemical and spectroscopic methods (UV/Vis, FT-IR, Mass and XRD) and thermal analysis. The spectral measurements of mixed ligands with the Co (II), Ni (II) and Cu (II) complexes are compared with each other in determining which atoms of the ligand are coordinated to the metal ion. Based on spectral and magnetic moment measurements, all the coordination entities were identified as in distorted octahedral structure and have the form [M(NA)2 (TP)2(SCN)2]·xH2O. In addition, K (stability constant) and ΔG (Gibbs free energy) values were calculated by using the Babko and Stanley & Turner's methods. Antioxidant, antibacterial and antifungal activities of the complexes were studied.

Synthesis, thermal properties, and biological study of metal(II) nicotinamide complexes containing fumarate dianion and fumaric acid: Crystal structure of [Ni(H2O)4(nia)2](fum)·(H2fum)

ABSTRACTNew divalent transition metal nicotinamide (nia) complexes containing fumarate (fum) dianion and fumaric acid (H2fum), [M(H2O)4(nia)2](fum)·(H2fum) [M = Co (1), Cu (2), and Ni (3)] have been synthesized.The compounds were characterized by elemental analyses, infrared, UV-vis, XRPD, and TGA. Structural analysis of 3 using single-crystal X-ray diffraction technique revealed that the Ni(II) ion is coordinated by four aqua and two nia ligands in an octahedral geometry. The structure of 3 is completed with fumarate (fum2−) dianion acting as a counterion while fumaric acid (H2fum) is present as a molecule of solvation. The three complexes were investigated for biological activities.

Optimization and bioavailability evaluation of self-microemulsifying drug delivery system of the daidzein–nicotinamide complex

In this study, a DDZ–NCT complex SMEDDS was prepared and optimized to improve the oral bioavailability of the poorly water-soluble drug.

Synthesis, characterization and antimicrobial activity of mixed ascorbic acid - nicotinamide metal complexes

The present study aimed at synthesizing copper(II) and zinc(II) complexes of mixed ascorbic acid and nicotinamide and physiochemically characterize by solubility test, melting point, conductivity test, infrared, electronic and proton nuclear magnetic resonance techniques. The result of the physiochemical studies indicated 1:1 stoichiometry and were supported by the spectroscopic data. The antimicrobial activities of the mixed complexes were carried out against Bacillus subtilis, Escherichia coli, Staphylococcus aureus, Penicillum, spp Aspergillus flavus and Aspergillus niger. The result of the infrared data showed that ascorbic acid coordinates through the oxygen of the carbonyl group and that of enolic C-2 hydroxyl group, while nicotinamide coordinates through the nitrogen atom of the pyridine ring. The result of the antimicrobial studies showed that the mixed complexes have higher inhibitory activity than the original ligands against the tested bacteria and fungi species. KEY WORDS : Ascorbic acid, Nicotinamide, Synthesis, Antimicrobial, Complexes.

The copper–nicotinamide complex: sustainable applications in coupling and cycloaddition reactions

The copper(ii)–nicotinamide complex catalyzes the C–S, C–N bond forming and cycloaddition reactions under a variety of sustainable reaction conditions.

Synthesis, Characterization and Antimicrobial Activities of Some Nicotinamide – metal Complexes

Some transition metal complexes of nicotinamide have been prepared and characterized using melting point, conductivity measurement, infrared, electronic, HNMR and atomic absorption spectroscopic methods. . The antibacterial and antifungal studies of the metal complexes and the ligand have been evaluated against Escherichia coli , Staphylococcus and Bacillus subtilis , Aspergillus flavus, Aspergillus niger and penicillum species. It was found that nicotinamide formed stable metal complexes with these metal ions. The analysis of the spectroscopic data shows that nicotinamide act as monodentate, coordinating through the nitrogen atom of the pyridine ring. All the complexes exhibit 4- coordinate geometry. The results of the antimicrobial studies showed that the metal complexes have higher inhibitory activity than the original nicotinamide against the tested bacteria and fungi species. Keywords : Synthesis, Metal complexes, Nicotinamide, Antibacterial, Antifungal

The nature of interactions in nicotinamide crystal

In this study, we analyze the nature of intermolecular interactions in nicotinamide complexes appearing in conformations found in the crystal structure, including many-body effects. In doing so, we employ symmetry-adapted perturbation theory based on density functional theory description of monomers, and we perform the many-body variational–perturbational interaction energy decomposition. The principal finding of this study is that the stability of nicotinamide complexes is a complicated interplay of four (large in magnitude) interaction-energy components, i.e. induction, dispersion, electrostatic and exchange repulsion. However, the last two contributions cancel each other out to a large extent. In the case of considered three-body complexes, the nonadditivity effects are found to be not important. Based on the results of topological analysis of charge densities we characterized also the properties of short H ⋯ H contact and identified it as a weak noncovalent closed shell interaction.