Salicylidene-based dual-responsive 'turn on' fluorometric chemosensors for the selective detection of Zn, Al and F ions: theoretical investigation and applications in the live cell imaging of zebrafish larvae and molecular logic gate operation.

Four salicylidene-based dual-responsive chemosensors 1,5-bis(5-bromosalicylaldehyde)carbohydrazone (R1), 1,5-bis(5-bromosalicylaldehyde)thiocarbohydrazone (R2), 1,5-bis(3-ethoxysalicylaldehyde)carbohydrazone (R3) and 1,5-bis(3-ethoxysalicylaldehyde)thiocarbohydrazone (R4) were synthesized and characterized. The molecular structures of R1 and R3 were confirmed by single crystal X-ray diffraction technique, which crystallized in the orthorhombic and monoclinic 2/ space groups, respectively. The chemosensor molecules were investigated for their recognition properties against the selected cations (K, Ca, Mn, Co, Ni, Cu, Zn, Fe and Al) and anions (F, Cl, Br, I, HSO, HPO, ClO, N and NO) by colorimetry, absorption spectroscopy, fluorescence spectroscopy, H NMR spectroscopy and theoretical studies.

Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites.

In this study, a series of thiazolidine-2,4-dione derivatives were synthesized and evaluated for antibacterial activity against Gram-positive and Gram-negative strains of , and . Newly prepared thiazolidine (TZD) derivatives were further screened separately for antifungal activity against cultures of fungal species, namely, , , and . The electron-donating substituents (-OH and -OCH) and electron-withdrawing substituents (-Cl and -NO) on the attached arylidene moieties of five-membered heterocyclic ring enhanced the broad spectrum of antimicrobial and antifungal activities.

Theoretical, antioxidant, antidiabetic and molecular docking and pharmacokinetics studies of heteroleptic oxovanadium(IV) complexes of thiosemicarbazone-based ligands and diclofenac.

A series of new heteroleptic oxovanadium(IV) complexes with the general formula [VOL(Dcf)] (), where L = thiosemicarbazone (TSC)-based ligands and Dcf = diclofenac have been synthesized and characterized. The spectral studies along with the density functional theory calculations evidenced the distorted square-pyramidal geometry around oxovanadium(IV) ion through imine nitrogen and thione sulfur atoms of TSC moiety, and two asymmetric carboxylate oxygen atoms of diclofenac drug. The complexes were evaluated for antioxidant activity using 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), 2,2'-diphenyl-1-picrylhydrazyl (DPPH), hydrogen peroxide (HO) and superoxide radical scavenging assays with respect to the standard antioxidant drugs butylated hydroxyanisole (BHA) and rutin.

Theoretical, in Vitro Antiproliferative, and in Silico Molecular Docking and Pharmacokinetics Studies of Heteroleptic Nickel(II) and Copper(II) Complexes of Thiosemicarbazone-Based Ligands and Pefloxacin.

Twelve new heteroleptic nickel(II) and copper(II) complexes of the type [M(L )(Pfx) ] (1-12), where L =2-benzylidenehydrazinecarbothioamide (L ), 2-benzylidene-N-methylhydrazinecarbothioamide (L ), 2-benzylidene-N-phenylhydrazinecarbothioamide (L ), 2-(4-methylbenzylidene)hydrazinecarbothioamide (L ), 2-(4-methylbenzylidene)-N-methylhydrazinecarbothioamide (L ) and 2-(4-methylbenzylidene)-N-phenylhydrazinecarbothioamide (L ), Pfx=pefloxacin and M=Ni(II) or Cu(II) have been synthesised, and their structures were confirmed by different spectral techniques. The spectral data and density functional theory (DFT) calculations supported the bonding of pefloxacin drug molecule via one of the carboxylate oxygen atoms and the pyridone oxygen atom, and the thiosemicarbazone ligand via the imine nitrogen and the thione sulfur atoms with the metal(II) ion, forming distorted octahedral geometry. In vitro antiproliferative activity of the synthesized complexes was evaluated against three human breast cancer (T47D, estrogen negative (MDA-MB-231) and estrogen positive (MCF-7)) as well as non-tumorigenic human breast epithelial (MCF-10a) cell lines, which showed the higher activity for the copper(II) complexes.

and evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones.

In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and Microwave techniques, respectively. The Schiff base derivatives () were synthesized the reaction of Sulfathiazole () with benzaldehyde derivatives (), followed by the synthesis of 4-thiazoledinone () derivatives by cyclizing the synthesized Schiff bases through thioglycholic acid. All the synthesized compounds were characterized by spectroscopic techniques such as FT IR, NMR and HRMS.

In vitro anti-proliferative, and in silico ribonucleotide reductase and pharmacokinetics studies of heteroleptic silver(I), nickel(II) and copper(II) complexes of 4-methyl-3-thiosemicarbazones and ibuprofen.

Objectives: The present research focuses on the in vitro anti-proliferative, and in silico ribonucleotide reductase and pharmacokinetics studies of twelve heteroleptic metal complexes of the general formulae [Ag(L)(ibu)] (1-4) and [M(L)(ibu)] (5-12), where L = 2-(1-(4-substitutedphenyl)ethylidene)-N-methylhydrazinecarbothioamide, ibu = non-steroidal anti-inflammatory drug (ibuprofen), and M = Cu(II) and Ni(II).

Methods: Various spectroscopic techniques were used to authenticate the structure of the synthesized complexes. UV-Vis and cyclic voltammetry techniques were used to analyse the stability and the reducing ability of the complexes.

Multi-target activity of copper complexes: Antibacterial, DNA binding, and molecular docking with SARS-CoV-2 receptor.

A series of pendant-armed mixed-ligand copper(II) complexes of the type [CuL(diimine)] (1-6) have been synthesized by the reaction of pendant-armed ligands N,N-bis(2-(((E)-2-hydroxy-5-methylbenzylidene)amino)ethyl)benzamide (HL), N,N-bis(2-(((E)-2-hydroxy-5-methylbenzylidene)amino)ethyl)-4-nitrobenzamide (HL) and N,N-bis(2-(((E)-2-hydroxy-5-methylbenzylidene)amino)ethyl)-3,5-dinitrobenzamide (HL) with diimine = 2,2'-bipyridyl (bpy) or 1,10-phenanthroline (phen) in the presence of copper(II) chloride and analyzed using various spectroscopic methods. All the spectroscopic results support that the complexes adopt a pentagonal-bipyramidal shape around the copper ion. Gram-positive and Gram-negative bacteria were used to test all the complexes for antibacterial activity and all the complexes had greater potency against gram-negative pathogens.

Silver(I) metallodrugs of thiosemicarbazones and naproxen: biocompatibility, anti-proliferative activity and interaction studies with EGFR, VEGFR2 and LOX receptors.

Four new heteroleptic silver(I) complexes with the general formula [Ag(L)(nap)] (-), where L =  2-(1-(4-substitutedphenyl)ethylidene)hydrazinecarbothioamide and nap = naproxen, have been synthesized and characterized. The geometric parameters determined from density functional theory and UV-Vis studies indicate distorted tetrahedral geometry around silver(I) ion. Fourier transform infrared (FT IR) spectra evidenced asymmetric bidentate coordination mode of carboxyl oxygen atoms of naproxen with silver(I) ion.

Biocompatibility, Antiproliferative, and EGFR/VEGFR2 Studies of Heteroleptic Metal(II) Complexes of Thiosemicarbazones and Naproxen.

Eight heteroleptic nickel(II) and copper(II) complexes of the type [M(L)(nap)] (-), where L = 2-(1-(4-substitutedphenyl)ethylidene)hydrazinecarbothioamide, nap = naproxen, and M = Ni(II) or Cu(II), have been synthesized and characterized. UV-vis and EPR spectral studies showed distorted octahedral geometry around metal(II) ions. The cyclic voltammogram of complexes - displayed an irreversible one-electron transfer process in the cathodic region ( = -0.

DNA profiling and in vitro cytotoxicity studies of tetrazolo[1,5-a]pyrimidine-based copper(II) complexes.

A series of N-benzoylated mononuclear copper(II) complexes of the type [Cu(L)Cl] (1-6), where L= ethyl 4-benzoyl-5-methyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, L= ethyl 4-(4-nitrobenzoyl)-5-methyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, L = ethyl 4-benzoyl-5-methyl-7-(4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, L = ethyl 4-(4-nitrobenzoyl)-5-methyl-7-(4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, L = ethyl 4-benzoyl-5-methyl-7-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate and L = ethyl 4-(4-nitrobenzoyl)-5-methyl-7-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate have been synthesized and characterized by spectral methods. Electron paramagnetic resonance spectra of complexes show four lines, characteristic of square planar geometry. The binding studies of the complexes with calf thymus DNA (CT-DNA) revealed groove mode of binding, which were further supported by molecular docking studies.

Copper complexes as prospective anticancer agents: and evaluation, selective targeting of cancer cells by DNA damage and S phase arrest.

A series of six new bis(thiosemicarbazone)copper(i) complexes of the type [Cu(L)Cl] (1-6) have been synthesized and characterized. The molecular structure of the ligand L was determined by the single crystal XRD method. All the complexes adopted trigonal planar (Y-shaped) geometry.

In vitro and in vivo anti-proliferative evaluation of bis(4'-(4-tolyl)-2,2':6',2″-terpyridine)copper(II) complex against Ehrlich ascites carcinoma tumors.

The bis(4'-(4-tolyl)-2,2':6',2″-terpyridine)copper(II) complex [Cu(ttpy)]Cl was synthesized and authenticated by single crystal analysis, which shows distorted octahedral geometry around copper(II) ion. The crystal packing is stabilized by C-H···π inter and intramolecular interactions. The complex was found to be lipophilic as determined by shake-flask method.

Heteroleptic silver(I) complexes with 2,2':6',2″-terpyridines and naproxen: DNA interaction, EGFR/VEGFR2 kinase, growth inhibition and cell cycle arrest studies.

A series of heteroleptic silver(I) complexes of the type [Ag(L)(nap)] (1-3), where L=4'-(4-substituted)-2,2':6',2″-terpyridines and nap=naproxen have been synthesized and characterized by elemental analysis and spectroscopic methods. The geometric parameters of the complexes were determined using UV-Vis and DFT calculations together with the IR spectral data. All the complexes adopted distorted tetrahedral geometry around silver(I) ion.

Targeting of DNA molecules, BSA/c-Met tyrosine kinase receptors and anti-proliferative activity of bis(terpyridine)copper(ii) complexes.

A series of homoleptic bis(terpyridine)copper(ii) complexes of the type [Cu(L(1-5))2]Cl2 (), where L(1-5) = 4'-(4-substituted)-2,2':6',2''-terpyridines, have been synthesized and characterized. The molecular structure of complex was confirmed by the single crystal XRD technique, and the geometry of the complexes is best described as distorted octahedral. Structural parameters from the crystallographic and DFT studies are in good agreement with each other.

Theoretical calculations, DNA interaction, topoisomerase I and phosphatidylinositol-3-kinase studies of water soluble mixed-ligand nickel(II) complexes.

Eight water soluble mixed-ligand nickel(II) complexes of the type [NiL(1-4)(diimine)H2O]·(ClO4)2, (1-8) where L(1-4) = 2-((2-(piperazin-1-yl)ethylimino)methyl)-4-substituted phenols, and diimine = 2,2'-bipyridyl (bpy) or 1,10-phenanthroline (phen) were synthesized and characterized by elemental analysis and spectroscopic methods. The uncoordinated perchlorate anions was ascertained form IR spectra of the complexes, and the absorption spectra reveal the octahedron geometry around nickel(II) ion with tridentate Schiff base ligand, diimine and a coordinated water molecule. Cyclic voltammograms of the complexes indicate the one-electron irreversible processes in the cathodic and anodic region.