DNA/BSA Binding and Antimicrobial Properties of Biguanide-Cu(II) Complexes.

The biguanide Cu(II) complexes [Cu(L)](ClO) were synthesized and spectroscopic/analytical techniques were used to clarify their structures. Single crystals of complex [Cu(L)](ClO) was obtained and its definite structure was determined by single crystal X-ray diffraction study. The complexes [Cu(L)](ClO) were screened for their FSds-DNA interactions by using UV-Vis absorption and fluorescence spectroscopies.

Design of a new porphyrin-based compound and investigation of its photosensitive properties for antibacterial photodynamic therapy.

Considering the increasing number of pathogens resistant to commonly used antibiotics as well as antiseptics, there is an urgent need for antimicrobial approaches that can effectively inactivate pathogens without the risk of establishing resistance. An alternative approach in this context is antibacterial photodynamic therapy (APDT). APDT is a process that involves bacterial cell death using appropriate wavelength light energy and photosensitizer and causes the production of reactive oxygen species inside or outside the microbial cell depending on the penetration of light energy.

A Series of Biguanide Ligands and Their Cu(II) Complexes: Cholinesterase Inhibitory and Antimicrobial Properties.

In this work, a series of biguanide hydrochloride salts and their Cu(II) complexes were synthesized and screened for their acetyl/butyryl choline esterase inhibitory and antimicrobial properties. The structures of the synthesized compounds were characterised by common spectroscopic and analytical methods. Biguanide compounds showed considerably lower inhibitory activity compared to the reference drugs donepezil and galantamine.

New 1,2,3-triazoles and their oxime derivatives: AChE/BChE enzyme inhibitory and DNA binding properties.

1,2,3-Triazole compounds () and their oxime derivatives () were synthesized. The structures of these synthesized compounds were characterized using common spectroscopic methods. Crystal structures of the compounds and were determined by single crystal X-ray diffraction studies.

Hydrazide Schiff base Compound Containing Triphenylphosphonium Units for Fluorescence Sensing of Al and its real Sample Applications.

Al excess in the body can cause many diseases. The development of chemosensors for the detection of Al is therefore highly desirable. A hydrazide Schiff base compound containing triphenylphosphonium units (ER) was prepared and used as fluorescence turn-on sensor for the sensing of Al.

New sulfonamide derivatives based on 1,2,3-triazoles: synthesis, biological activities and studies.

Eight new hybrid constructs containing a series of sulfonamide and 1,2,3-triazole units were designed and synthesized. Anticancer, antioxidant and cholinesterase activities of these hybrid structures were investigated. In our design, the Cu(I)-catalyzed click reaction between N,4-dimethyl-N-(prop-2-yn-1-yl)benzenesulfonamide () and aryl azides was used.

A Novel Donepezil-Caffeic Acid Hybrid: Synthesis, Biological Evaluation, and Molecular Docking Studies.

A novel donepezil-caffeic acid (DP-CA) hybrid molecule was designed, synthesis, and investigated by molecular modeling. Its biological activity and protective effect were investigated by the IR spectroscopy, H and C NMR spectroscopy, and mass spectrometry. DP-CA was highly active against acetylcholine esterase and inhibited it at the micromolar concentrations.

The biguanide-sulfonamide derivatives: synthesis, characterization and investigation of anticholinesterase inhibitory, antioxidant and DNA/BSA binding properties.

A number of new biguanidine-sulfonamide derivatives () were synthesized and their structures were characterized by spectroscopic and analytical methods. Crystal structures of the compounds , , , and were determined by single crystal X-ray diffraction studies. X-ray crystallographic data showed the π-electron delocalization through the biguanide units.

Pyrene, Anthracene, and Naphthalene-Based Azomethines for Fluorimetric Sensing of Nitroaromatic Compounds.

Special attention is given to the development of rapid and sensitive detection of nitroaromatic explosives for homeland security and environmental concerns. As part of our contribution to the detection of nitroaromatic explosives, fluorescent materials (A), (B) and (C) were synthesized from the reaction of 1,2-diaminocyclohexane with pyrene-1-carbaldehyde, anthracene-9-carbaldehyde and 2-hydroxy-1-naphthaldehyde, respectively. The structures of the prepared fluorescent azomethine probes were confirmed using FTIR, H-NMR and C-NMR spectroscopies.

Synthesis, characterization and docking studies of benzenesulfonamide derivatives containing 1,2,3-triazole as potential ınhibitor of carbonic anhydrase I-II enzymes.

Carbonic Anhydrases (CAs) are an important family of metalloenzymes that contain zinc (Zn) ions in their active site and catalyze the conversion of carbon dioxide to bicarbonate and proton and found in all living organisms. Sulfonamides are well-known inhibitors of CAs isoenzymes. In this study, a series of benzenesulfonamide derivatives (9a-h) containing 1,2,3-triazole-moiety were designed, synthesized and their structures were characterized by spectroscopic methods.

Design, synthesis, biological evaluation and molecular docking of cyclic biguanidine compounds as cholinesterase inhibitors.

A series of cyclic biguanidine derivatives () was designed, synthesized, characterized by FTIR, NMR, elemental analysis and evaluated as cholinesterase [acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE)] inhibitory effects for the treatment of Alzheimer's disease (AD). The cyclic biguanidine derivatives () were obtained as hydrochloride salt from one-pot reaction of 2-cyanoguanidine, -substitute aniline derivatives and cyclohexanone/4-ethylcyclohexanone in the acidic medium. The crystal structures of compounds and were determined by XRD studies.

Photophysical and Fluorescence Nitroaromatic Sensing Properties of Methylated Derivative of a Pamoic Acid Ester.

Rapid and selective detection of nitroaromatic explosives is very important for public safety, life, and environmental health. Current instrumental techniques suffer from high cost and poor site used. In order to investigate fluorescence sensing of nitroaromatics, we prepare a new small fluorescence probe derived from pamoic acid.

Estimation of Excited-State Geometries of Benzene and Fluorobenzene through Vibronic Analyses of Absorption Spectra.

The parameters used in theoretical modeling of vibrational patterns within Franck-Condon (FC) approximation can be adjusted to match the vibrationally well-resolved experimental absorption spectrum of molecules. These simulation parameters can then be used to reveal the structural changes occurring between the initial and final states assuming the harmonic oscillator approximation holds for both states. Such a theoretical approach has been applied to benzene and fluorobenzene to disclose the first excited-state geometries of both compounds.

Investigation of Chemosensing and Color Properties of Schiff Base Compounds Containing a 1,2,3-triazole Group.

A series of Schiff base compounds (ER-ER) containing a 1,2,3-triazole and carboxylic acid groups were synthesized and their chemosensory properties towards anions (I, CO, SO, NO, NO, CHCOO, ClO, CNO, N) and cations (Al, Ag, Co, Cr, Cu, Fe, Hg, Mn, Ni, Zn, Cd, Pb). The compounds were also used as fluorescence probs for the detection of nitroaromatic compounds. The structural characterization of the synthesized compounds was elucidated using methods such as FT-IR, UV, FL, LC-MS, MALDI-TOF MS, H(C) NMR.

Synthesis, Biological Evaluation and Docking Study of Mono- and Di-Sulfonamide Derivatives as Antioxidant Agents and Acetylcholinesterase Inhibitors.

Mono(M1-M5)- and di(DM1-DM5)-sulfonamide derivatives were synthesized by the reaction of 4-iodobenzenesulfonyl chloride compound and aniline derivatives in basic medium. The structures of sulfonamide derivatives were characterized by spectroscopic and X-ray diffraction methods. All compounds were screened for acetylcholinesterase (AChE) inhibitory studies and 2,2-diphenyl-1-picrylhydrazil (DPPH) radical scavenging activities.

Enzyme Inhibition Properties and Molecular Docking Studies of 4-Sulfonate Containing Aryl α-Hydroxyphosphonates Based Hybrid Molecules.

In this study, a series of new hybrid molecules containing two important functional groups on the same skeleton were designed. 4-Hydroxybenzaldehyde and its two different derivatives were converted into their respective sulphonates by interacting with tosylchloride and methanesulfonyl chloride. Then, the desired molecules were synthesized by adding diethoxyphosphonate to the aldehyde group.

New imino-methoxy derivatives: design, synthesis, characterization, antimicrobial activity, DNA interaction and molecular docking studies.

Four new diarylmethylamine imine compounds (5a-5d) were prepared in order to examine their DNA binding properties, antimicrobial activity and molecular docking. The compounds were characterized by the common spectroscopic and analytic methods. Furthermore, solid-state structure of compounds 5a and 5c were determined by single-crystal X-ray diffraction studies.

How to Predict Excited State Geometry by Using Empirical Parameters Obtained from Franck-Condon Analysis of Optical Spectrum.

Excited state geometries of molecules can be calculated with highly reliable wavefunction schemes. Most of such schemes, however, are applicable to small molecules and can hardly be viewed as error-free for excited state geometries. In this study, a theoretical approach is presented in which the excited state geometries of molecules can be predicted by using vibrationally resolved experimental absorption spectrum in combination with the theoretical modelling of vibrational pattern based on Franck-Condon approximation.

N-substituted benzenesulfonamide compounds: DNA binding properties and molecular docking studies.

Benzenesulfonamide-based imine compounds - were prepared and screened for their binding properties to the FSdsDNA. The structures of synthesized compounds were elucidated by the spectroscopic and analytical methods. Compounds - were screened for their interactions with the FSdsDNA.

Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies.

In this work, a series of seven Mn complexes of noncyclic flexible ligands derived from 2,6-diformylpyridine and ethanolamine or alkyl-substituted ethanolamines were prepared and characterized, six structurally by single-crystal X-ray diffraction studies. The complexes are dichlorido{2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]diethanol}manganese(II), [MnCl(CHNO)] or [MnCl(L1)], (2), bis{μ-2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]diethanol}bis[dithiocyanatomanganese(II)], [Mn(NCS)(CHNO)] or [Mn(NCS)(L1)], (3), chlorido{1,1'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-2-ol)}manganese(II) chloride monohydrate, [MnCl(CHNO)(HO)]Cl·HO or [MnCl(L2)(HO)]Cl·HO, (4), {1,1'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-2-ol)}dithiocyanatomanganese(II), [Mn(NCS)(CHNO)] or [Mn(NCS)(L2)], (5), aquadichlorido{2,2'-dimethyl-2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-1-ol)}manganese(II) 0.3-hydrate, [MnCl(CHNO)(HO)]·0.

Prediction of Internal Reorganization Energy in Photoinduced Electron Transfer Processes of Molecular Dyads.

A novel theoretical methodology is proposed to estimate the magnitude of internal reorganization energy for electron transfer and charge recombination processes in donor-bridge-acceptor (D-B-A) type molecular dyads. The potential energy surface for each process is plotted for the shortest path by assuming a displaced but slightly distorted harmonic oscillator model. Structural changes occurring upon photoexcitation and ionization were exploited to calculate the activation energies needed for electron transfer reactions with the aid of involved vibrational modes.

Theoretical Estimation of Donor Strength of Common Conjugated Units for Organic Electronics.

Donor strength of commonly used conjugated building blocks in organic electronics were investigated with density functional theory. The donor molecules were coupled to thiophene-incorporated acceptor groups, and electronic structure calculations were performed for the energies of frontier orbitals, total charge on donors, and particle probability distribution. A novel approach is also developed to analyze the large set of data on frontier orbitals.

Pyrophosphate Sensor Based on Principal Component Analysis of Conjugated Polyelectrolyte Fluorescence.

The pyrophosphate anion (PPi) plays an important role in biochemical processes. Therefore, a simple but reliable analytical technique is essential for selective detection of PPi in biochemical systems. Here, we present a principal component analysis (PCA) method for analytical determination of PPi concentration using a fluorescent conjugated polyelectrolyte (CPE) combined with a polyamine modifier.

SOD activity and DNA binding properties of a new symmetric porphyrin Schiff base ligand and its metal complexes.

4-Methoxy-2,6-bis(hydroxymethyl)phenol (1) was prepared from the reaction of 4-methoxyphenol and formaldehyde. The compound (1) was then oxidized to the 4-methoxy-2,6-diformylphenol (2) compound. Molecular structure of compound (2) was determined by X-ray diffraction method.