Biomolecular interaction simulation of supramolecular topologies of organometallic assemblies of Bi(V) with antibiotic Tetracycline Amoxicillin drugs and their experimental activities evaluation

This is an accepted manuscript of an article published by IS Publications in Journal of Biomedical & Therapeutic Sciences on 30/09/2020, available online: http://www.pubs.iscience.in/journal/index.php/jbts/article/view/926/594 The accepted version of the publication may differ from the final published version.Antibiotic drugs i.e. tetracycline and amoxicillin, were used mixed ligands (ML), for designing, architecturing, tailoring and synthesis for synthesis of supramolecular topologies of organometallic assemblies of Bi(V), represented as OMCs‐Bi(V), having O5 set for bonding. Molecular models were proposed as a standard to judge specific interactions in topologies of molecules of ML and derived organometallic assemblies. In OMCs‐Bi(V), on chelation, polarity of Bi(V) get reduced to great extent due to overlap of ML orbital. As a result, delocalization of π‐electrons density clouds get spread over the surface of chelating ring and enhances penetration power of OMCs‐Bi(V) into lipid membranes. This influenced binding with enzyme sites in microorganisms. Some electron set for bonding groups present in ligands moieties display extensive biological activity that may be responsible for increase in hydrophobic character and liposolubility of supramolecular topologies of organometallic of assemblies; ultimately enhanced biological activity of OMCs‐Bi(V)

Schiff base metal complex as a potential therapeutic drug in medical science: A critical review

The discovery of new chemotherapeutics with novel bioactivities and functionalities to fight current emerging diseases has become the most significant research in pharmaceutical science. Schiff bases are versatile pharmacophores that can form complexes by chelation with metals of different oxidation states. Over a few decades of intensive research on metal-based drugs, Schiff base metal complexes have been considered as the active field of research in coordination chemistry, owing to their valuable applications in various fields of science. As therapeutic drugs, they have potential applications as antibiotic, antimicrobial, antitumor, antiviral, anti-inflammatory, analgesic, antifungal, and many more. There has been a global threat of drug resistance in medical science in recent years because most of the pathogenic organisms are developing the ability to deactivate drug substances. For this reason, it requires urgent attention from chemical and pharmaceutical scientists to address the severe challenges of multidrug resistance. This review summarizes the current developments in the last few decades' research on the chemotherapeutic activities of Schiff base metal complexes. BIBECHANA 18 (1) (2021) 214-23

Schiff base metal complex as a potential therapeutic drug in medical science: A critical review

The discovery of new chemotherapeutics with novel bioactivities and functionalities to fight current emerging diseases has become the most significant research in pharmaceutical science. Schiff bases are versatile pharmacophores that can form complexes by chelation with metals of different oxidation states. Over a few decades of intensive research on metal-based drugs, Schiff base metal complexes have been considered as the active field of research in coordination chemistry, owing to their valuable applications in various fields of science. As therapeutic drugs, they have potential applications as antibiotic, antimicrobial, antitumor, antiviral, anti-inflammatory, analgesic, antifungal, and many more. There has been a global threat of drug resistance in medical science in recent years because most of the pathogenic organisms are developing the ability to deactivate drug substances. For this reason, it requires urgent attention from chemical and pharmaceutical scientists to address the severe challenges of multidrug resistance. This review summarizes the current developments in the last few decades' research on the chemotherapeutic activities of Schiff base metal complexes. BIBECHANA 18 (1) (2021) 214-23

Isolation, spectroscopic characterization and molecular modeling studies of mixture of curcuma longa, ginger and seeds of fenugreek. Int J PharmTech Res 1:79–95 Mitra S (2003) Sample Preparation Techniques in Analytical Chemistry

Abstract Members of the Zingiberaceae such as turmeric (Curcuma longa L.) and ginger (Zingiber officinale Rosc.) and fenugreek accumulate at high levels in their rhizomes important pharmacologically active metabolites that appear to be derived from the phenylpropanoid pathway. The major constituens of these spices are in ginger, the gingerols, in turmeric these are the curcuminoids and in fenugreek 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-(3,4,5-trihydroxy-6(hydroxymethyl)tetrahydro-2H-pyran-2-yl)chroman-4-one,diosgenin.The compound has been synthesized from the mixture of curcuma longa rhizome, ginger and seeds of fenugreek. The novel compound having chemical name is 2-(5-(3,5-dihydroxy-6-(4-hydroxy-2-(methylperoxyamino)tetrahydro-2H-pyran-3-yloxy)-4-phenyltetrahydro-2H-pyran-2-yloxy)-2-(methylperoxyamino)-6-(2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)tetrahydro-2H-pyran-3-yloxy)-5-hydroxy-6-methyl-4-(methylperoxyamino)dihydro-2H-pyran-3(4H)-one. The compound is characterized by various spectroscopic techniques. The compound has triclinic crystal system and the molecular structure has been optimized by MM2 calculation

Metal Complexes of a Novel Schiff Base Based on Penicillin: Characterization, Molecular Modeling, and Antibacterial Activity Study

A novel Schiff base ligand of type HL was prepared by the condensation of amoxicillin trihydrate and nicotinaldehyde. The metal complexes of Co+2, Ni+2, Cu+2, and Zn+2 were characterized and investigated by physical and spectral techniques, namely, elemental analysis, melting point, conductivity, 1H NMR, IR, UV-Vis spectra, ESR, SEM, and mass spectrometry measurements. They were further analyzed by thermal technique (TGA/DTA) to gain better insight about the thermal stability and kinetic properties of the complexes. Thermal data revealed high thermal stability and nonspontaneous nature of the decomposition steps. The Coats-Redfern method was applied to extract thermodynamic parameters to explain the kinetic behavior. The molar conductance values were relatively low, showing their nonelectrolytic nature. The powder XRD pattern revealed amorphous nature except copper complex (1c) that crystallized in the triclinic crystal system. The EPR study strongly recommends the tetrahedral geometry of 1c. The structure optimization by MM force field calculation through ArgusLab 4.0.1 software program supports the concerned geometry of the complexes. The in vitro antibacterial activity of all the compounds, at their two different concentrations, was screened against four bacterial pathogens, namely, E. coli, P. vulgaris, K. pneumoniae, and S. aureus, and showed better activity compared to parent drug and control drug

Kinetics and Mechanism of Oxidation of Carbenicillin by Copper (III) Periodate Complex in Aqueous Alkaline Medium

Kinetics and mechanism of oxidation of carbenicillin by diperiodatocuprate [DPC-III] in aqueous alkaline medium were studied spectrophotometrically at 298 K and an ionic strength of 0.10 mol·dm−3. The reaction between DPC (III) and carbenicillin in the alkaline medium showed (CRBC : DPC-III) 1 : 4 stoichiometry. The reaction products were identified by the CHNS test, FT-IR, and LC-MS spectral reports. The reaction was of pseudo-first order with respect to DPC (III) and fractional order with respect to carbenicillin as well as alkali but retarding effect with respect to periodate. Monoperiodatocuprate (MPC-III) was found to be the main active species in the alkaline medium in the form of [Cu (H2IO6) (H2O)2]. Activation and thermodynamic parameters with respect to uncatalyzed rate constants (ku) and slow step rate constant (k) as well as equilibrium constants were determined. The plausible mechanism consistent with experimental results was proposed and discussed in detail

Spectral Investigation and In Vitro Antibacterial Evaluation of NiII and CuII Complexes of Schiff Base Derived from Amoxicillin and α-Formylthiophene (αft)

Two new metal complexes of general formula M(Haαft)2 [M = NiII and CuII] of asymmetrical Schiff base ligand (HL = Haαft) derived from amoxicillin and α-formylthiophene have been prepared and characterized by various physicochemical and spectral techniques. Molar conductance measurement indicates nonelectrolytic nature of the metal complexes. FT-IR spectral study reveals the ligation of metal ions at two different nitrogen [NN] donor sites of Haαft. FT-IR and electronic absorption spectral evidences suggest distorted tetrahedral and square planar geometry for CuII and NiII complexes, respectively. The structure optimization by molecular mechanics (MM) force field calculation through ArgusLab 4.0.1 version software also supports the concerned geometry of the complexes. The cell dimensions as suggested by XRPD study, a (6.753 Å), b (13.904 Å), c (20.122 Å), α (142.76°), β (106.580°), and γ (72.4343°) for CuII and a (24.2547 Å), b (6.6371 Å), c (5.5047 Å) (α = β = γ = 90°) for NiII complexes, are in good agreement with their triclinic and orthorhombic crystal systems. Particle size calculation by Scherrer’s formula indicates nanocrystalline nature of the complexes. The antibacterial sensitivity study suggests promising activities of Haαft (Ligand) and M(Haαft)2 complexes against four clinical pathogenic bacteria, namely, E. coli, P. vulgaris, P. aeruginosa, and S. aureus, though being less active than the standard drug amikacin

Spectroscopic, electrochemical and biological studies of the metal complexes of the Schiff base derived from pyrrole-2-carbaldehyde and ethylenediamine

The new symmetrical Schiff base N,N′bis(pyrrole-2-carbaldehyde)ethylenediamine and its Mn(II), Co(II), Ni(II) and Cu(II) complexes were synthesized and characterized by spectral, magnetic and electrochemical studies. The spectral studies of the complexes reveal that the ligand has coordination through the azomethine nitrogen atoms, pyrrole nitrogen atoms and anions, supported by octahedral geometry. Mass spectrum explains the successive degradation of the molecular species in solution and justifies ML complexes. The electrochemical study indicates that the pyrrole ring stabilizes the metal ion, makes the complex more positively charged, and causes it to be more easily reduced. The molecular structure of the complexes has been optimized by MM2 calculations and suggests an octahedral geometry. Powder X-ray diffraction allows us to determine the cell parameters of the complexes. The bio-efficacy of the ligand and their complexes has been examined against the growth of bacteria in vitro to evaluate their anti-microbial potential

Synthesis, Characterization, and Antibacterial Evaluation of Heteroleptic Oxytetracycline-Salicylaldehyde Complexes

A new series of mixed ligand complexes of Cd(II) and Mo(V) were successfully synthesized by refluxing the mixture solution of oxytetracycline hydrochloride (OTC.HCl) with an aqueous and alcoholic solution of metal (M = Cd(II) and Mo(V)) salts and an alcoholic solution of salicylaldehyde (Sal). The complexes were characterized by modern analytical and spectral methods such as elemental microanalysis, pH, conductivity, surface tension, viscosity, melting point, and spectral methods such as FT-IR, NMR, electronic absorption, SEM, and mass spectrometry. Conductivity measurements of the complexes revealed their electrolytic nature. The kinetic and thermal stabilities were investigated using thermogravimetric and differential thermal analysis techniques. Thermodynamic and kinetic parameters such as E∗, ΔH∗, ΔS∗, and ΔG∗ were calculated from TG curves using the Coats–Redfern method. Geometry optimization of the proposed structure of the complexes was achieved by running MM2 calculations in a Gaussian-supported CS ChemOffice 3D Pro.12.0 version software. The final optimized geometrical energies for respective Cd-OTC/Sal and Mo-OTC/Sal complexes were found to be 923.1740 and 899.3184 kcal/mol. The electronic absorption spectral study revealed a tetrahedral geometry for the Cd-OTC/Sal complex and octahedral geometry for the Mo-OTC/Sal complex. The antibacterial sensitivity of the complexes was evaluated against three bacterial pathogens such as S. aureus, E. coli, and P. mirabilis using the modified Kirby–Bauer paper disc diffusion method. The antibacterial study revealed significant growth inhibitory action of the complexes