Synthesis,characterization, DNA binding,cytotoxicity and molecular docking properties of Cu (II) and Mn (II) complexes with 1,4‐bis (pyrazol‐1‐yl) terephthalic acid

Two novel complexes, [Cu (L)(H₂O)]?H₂O ( 1 ) and [Mn (H₂O)₆] ?L ?H₂O ( 2 ) (L = 1,4‐bis (pyrazol‐1‐yl) terephthalic acid), were synthesized under hydrothermal conditions. They were characterized using elemental analysis, infrared spectroscopy and single‐crystal X‐ray diffraction. Intramolecular weak interactions, such as hydrogen bonds, and intermolecular interactions play important roles in the construction of the complexes. The interaction of these complexes with fish sperm DNA (FS‐DNA) was monitored and binding constants were determined using UV–visible spectroscopy, which revealed their ability to bind to FS‐DNA, with binding constants for the two complexes of 1.88 × 10⁴ M^?1 ( 1 ) and 1.06 × 10⁴ M^?1 ( 2 ). Viscosity experiments further demonstrated the binding of the complexes to DNA. The complexes were further studied using gel electrophoresis assay with supercoiled plasmid pBR322 DNA. In addition, anticancer activities of the metal complexes investigated through MTT assays in vitro indicated good cytotoxic activity against cancer cell lines. Flow cytometry and apoptosis experiments showed that these complexes induced apoptosis of two different cancer cell lines (HeLa and KB cells), demonstrating a significant cancer cell inhibitory rate. Finally, a further molecular docking technique was employed to confirm the binding of the complexes towards the molecular target DNA.     

Binding interactions of mixed ligand copper(II) amino acid Schiff base complexes with biological targets: Spectroscopic evaluation and molecular docking

Three mixed ligand copper(II) complexes [Cu(o ‐vanillin‐l ‐tryptophan Schiff base)(diimine)] (diimine =2,2′‐bipyridine ( 1 ), 1,10‐phenanthroline ( 2 ) and 5,6‐dimethyl‐1,10‐phenanthroline( 3 )) were synthesized and characterized using analytical and spectral methods. The molecular structures of 1 – 3 were optimized using density functional theory (DFT) at B3LYP/LanL2DZ levels in the gas phase. Spectral and DFT studies suggest a distorted square pyramidal geometry around the copper ion. Binding interactions of 1 – 3 with calf thymus DNA and bovine serum albumin protein were studied using UV–visible and fluorescence spectroscopies, viscometric titrations and cyclic voltammetry and also using molecular docking analysis. Studies of the binding of the complexes with calf thymus DNA reveal intercalation, which is supported by molecular docking simulation. The DNA cleavage nature of 1 – 3 with pUC19 DNA shows that the complexes can cleave DNA without any external agents, and the efficiency follows the order 1  >  3  >  2 . Synchronous and three‐dimensional fluorescence spectral studies suggest that the secondary structures of the protein are altered by the complexes. Antioxidant studies reveal that the complexes have significant radical scavenging activity against DPPH. In vitro cytotoxic activity of the complexes was evaluated against breast cancer cells (MCF‐7), revealing that complex 2 exhibits higher cytotoxicity than the other complexes. Nuclear chromatin condensation and fragmentation were observed with DAPI staining assay. The mitochondrial membrane potential damage was studied by FITC staining assay. Flow cytometric analysis suggests that all the metal complexes induce cell apoptosis.     

Synthesis,characterization, spectroscopic and theoretical studies of transition metal complexes of new nano Schiff base derived from l‐histidine and 2‐acetylferrocene and evaluation of biological and anticancer activities

A new Schiff base derived from the condensation of 2‐acetylferrocene with l ‐histidine was prepared and characterized using elemental analyses and spectroscopic methods. Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes of the Schiff base were prepared and characterized using various physicochemical methods such as elemental analysis, Fourier transform infrared and UV–visible spectroscopies, molar conductance, thermal analysis and scanning electron microscopy (SEM). Both ligand and complexes were investigated for their biological and anticancer activities. The elemental analyses showed that complexes were formed in a metal‐to‐ligand ratio of 1:1 stoichiometry. The spectral analyses proved that the ligand was tridentate and all complexes had an octahedral geometry, except the Zn(II) complex that was tetrahedral. SEM showed that the ligand and its Cd(II) complex were of nanometric structure. The molecular and electronic structure of the free ligand was optimized theoretically and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. According to anticancer studies, Cd(II) complex was recommended to be used as anti‐breast cancer drug as it had very low IC₅₀ (3.5 μg ml^?1). Molecular docking was used to predict the binding between the free ligand and its Cd(II) complex and crystal structure of Staphylococcus aureus (PDB ID: 3Q8u), receptors of breast cancer mutant oxidoreductase (PDB ID: 3Hb5) and crystal structure of Escherichia coli (PDB ID: 3 T88) and to identify the binding mode and the crucial functional groups interacting with the three proteins.     

New heteroleptic palladium(II) dithiocarbamates: synthesis,characterization, packing and anticancer activity against five different cancer cell lines

Two new heteroleptic palladium(II) complexes have been synthesized by reacting equimolar quantities of palladium(II) chloride, sodium 4‐(2‐methoxyphenyl)piperazine‐1‐carbodithioate and diphenyl‐p‐tolylphosphine ( 1 ) or tri‐p‐tolylphosphine ( 2 ). Complexes 1 and 2 have been characterized using elemental analysis, Fourier transform infrared spectroscopy, multinuclear NMR (¹H, ¹³C and ³¹P) spectroscopy and single‐crystal X‐ray analysis. The latter technique confirms a pseudo square‐planar geometry in which two adjacent positions are occupied by bidentate dithiocarbamate while chloro and substituted triphenylphosphine are present at the remaining two positions. The anticancer activity of both complexes against five different cancer cell lines (LU – human lung carcinoma, established at UIC, Department of Surgical Oncology; MCF7 – human breast adenocarcinoma, ATCC number HTB‐22?; MDA‐MB‐231 – human breast adenocarcinoma, ATCC number HTB‐26?; Hepa‐1c1c7 – mouse liver hepatoma, ATCC number CRL‐2026?; PC‐3 – human prostate adenocarcinoma, ATCC number CRL‐1435?) was determined by MTT assay, revealing 2 has higher activity than 1 . A drug–calf thymus DNA binding study with UV–visible spectroscopy reveals a higher DNA binding affinity of 2 (3.511 × 10⁴ M^?1) than 1 (4.213 × 10³ M^?1). Density functional theory studies confirm the relatively more stable nature of 2 than 1 . Copyright © 2016 John Wiley & Sons, Ltd.     

Synthesis,crystal structures and DNA/human serum albumin binding of ternary Cu(II) complexes containing amino acids and 6‐(pyrazin‐2‐yl)‐1,3,5‐triazine‐2,4‐diamino

Two water‐soluble 6‐(pyrazin‐2‐yl)‐1,3,5‐triazine‐2,4‐diamino (pzta)‐based Cu(II) complexes, namely [Cu(l ‐Val)(pzta)(H₂O)]ClO₄ ( 1 ) and [Cu(l ‐Thr)(pzta)(H₂O)]ClO₄ ( 2 ) (l ‐Val: l ‐valinate; l ‐Thr: l ‐threoninate), were synthesized and characterized using elemental analyses, molar conductance measurements, spectroscopic methods and single‐crystal X‐ray diffraction. The results indicated that the molecular structures of the complexes are five‐coordinated and show a distorted square‐pyramidal geometry, in which the central copper ions are coordinated to N,N atoms of pzta and N,O atoms of amino acids. The interactions of the complexes with DNA were investigated using electronic absorption, competitive fluorescence titration, circular dichroism and viscosity measurements. These studies confirmed that the complexes bind to DNA through a groove binding mode with certain affinities (K_b = 4.71 × 10³ and 1.98 × 10³ M^?1 for 1 and 2 , respectively). The human serum albumin (HSA) binding properties of the complexes were also evaluated using fluorescence and synchronous fluorescence spectroscopies, indicating that the complexes could quench the intrinsic fluorescence of HSA in a static quenching process. The relevant thermodynamic parameters revealed the involvement of van der Waals forces and hydrogen bonds in the formation of complex–HSA systems. Finally, molecular docking technology was also used to further verify the interactions of the complexes with DNA/HSA.     

Heteroscorpionate‐based heteroleptic copper(II) complexes: Antioxidant,molecular docking and in vitro cytotoxicity studies

Three new heteroscorpionate ligands, (2‐hydroxyphenyl)bis(imidazol‐1‐yl)methane (HL¹), (4‐diethylamino‐2‐hydroxyphenyl)bis(imidazol‐1‐yl)methane (HL²) and (5‐bromo‐2‐hydroxyphenyl)bis(imidazol‐1‐yl)methane (HL³), and their heteroleptic copper(II) complexes of the type [Cu(L^1–3)diimine]ClO₄ ( 1 – 6 ; where diimine =2,2′‐bipyridyl or 1,10‐phenanthroline) have been synthesized and characterized using spectroscopic methods. The molecular structure of ligand HL¹ was determined by single‐crystal X‐ray diffraction. UV–visible, electron paramagnetic resonance and theoretical studies suggest a distorted square pyramidal geometry around copper(II) ion. Analyses of highest occupied and lowest unoccupied molecular orbitals have been used to explain the charge transfer taking place within the complexes. The antioxidant activities of the heteroscorpionate ligands and their heteroleptic copper(II) complexes were determined using ABTS, DPPH and H₂O₂ free radical scavenging assays with respect to standard antioxidant ascorbic acid. In molecular docking studies, the complexes showed π–π, hydrogen bonding, van der Waals and electrostatic interactions with fibroblast growth factor receptor kinase. In vitro cytotoxicity activities of ligands and copper(II) complexes were examined on human breast adenocarcinoma (MCF‐7), cervical (HeLa) and lung (A549) cancer cell lines and normal human dermal fibroblast cell line using MTT assay. Complex 4 exhibited higher anticancer activity than the other complexes against all three cancer lines, being more potent than the standard drug cisplatin.     

Design,Synthesis, and Molecular Modeling of Asymmetric Tolterodine Derivatives as Anticancer Agents

An efficient and short enantioselective synthesis of (S)‐ and (R)‐tolterodine acid isomers ( 7a – 7i ) was performed a 6‐methyl‐4‐phenylchroman‐2‐one intermediate from inexpensive and commercially available starting materials. A series of tolterodine acid hybrids 7 were synthesized and characterized by infrared, ¹H NMR, ¹³C NMR, X‐ray diffraction, and mass spectral analysis followed by anticancer activity on human cancer cell lines including A549 and SKNSH. Our results revealed the final compounds exhibited moderate to potent activity against A549 and SKNSH. Compounds 7g and 7f were more cytotoxic than cisplatin against all tested two human cancer cell lines, with half maximal inhibitory concentration values of 13.2, 14.3, and 8.5 μM, respectively. In the present investigation, possible binding interaction of the target compounds with 3IVX protein, ligand conformations, including hydrogen bonds and the bond lengths, was analyzed. AutoDock 4.2 chemokine receptor has been investigated by molecular docking and was used to predict the affinity, activity, and binding orientation of ligand with the target protein and to analyze best conformations. Compound 7h exhibited more binding energy (ΔG = −5.52 kcal/mol) and dissociation constant (KI = 89.8 μM) with amino acids Glu 17 and Thr 87 interacting. Further studies are warranted to fully evaluate the analogues as the potential prodrugs with improved physiochemical properties.     

Synthesis and structural and DNA binding studies of mono‐ and dinuclear copper(II) complexes constructed with ─O and ─N donor ligands: Potential anti‐skin cancer drugs

Mononuclear and dinuclear copper(II) complexes with thiophenecarboxylic acid, [Cu(3‐TCA)₂(2,2′‐bpy)] ( 1 ), [Cu(3‐Me‐2‐TCA)₂(H₂O)(2,2′‐bpy)] ( 2 ), [Cu(5‐Me‐2‐TCA)₂(H₂O)(2,2′‐bpy)] ( 3 ) and [Cu₂(2,5‐TDCA)(DMF)₂(H₂O)₂(2,2′‐bpy)₂](ClO₄)₂ ( 4 ) (where 3‐TCA = 3‐thiophenecarboxylic acid; 3‐Me‐2‐TCA = 3‐methyl‐2‐thiophenecarboxylic acid; 5‐Me‐2‐TCA = 5‐methyl‐2‐thiophenecarboxylic acid; 2,5‐TDCA = thiophene‐2,5‐dicarboxylic acid; 2,2′‐bpy = 2,2′‐bipyridyl; DMF = N,N‐dimethylformamide), were synthesized. Compounds 1 – 4 were extensively characterized using both analytical and spectroscopic methods. Additionally, the solid‐state structures of 1 and 4 were unambiguously established from single‐crystal X‐ray diffraction studies. The hexacoordinated Cu(II) centre in 1 (CuO₄N₂) is a distorted octahedral geometry whereas the pentacoodinated 4 (CuO₃N₂) has distorted square pyramidal geometry. Compounds 1 and 4 exhibit intermolecular hydrogen bonding which leads to the formation of two‐ and three‐dimensional supramolecular architectures, respectively. Spectrophotometric and computational investigations suggest that these compounds bind with DNA in minor groove binding such that K_b = 4.9 × 10⁵ M^?1 and K_sv = 3.4 × 10⁵ M^?1, and binding score of ?5.26 kcal mol^?1. The binding affinity of these complexes to calf thymus DNA is in the order 2 > 3 > 4 > 1 . Methyl‐substituted thiophene ring increases the DNA binding affinity whereas unsubstituted thiophene ring DNA binding rate is reduced. The methyl group on the thiophene ring would sterically hinder π–π stacking of the ring with DNA base pairs, and subsequently they are involved in hydrophobic interaction with the DNA surface rather than partial intercalative interaction. Compounds 1 – 4 show pronounced activity against B16 mouse melanoma skin cancer cell lines as measured by MTT assay yielding IC₅₀ values in the micromolar concentration range. The compounds could prove to be efficient anti‐cancer agents, since at a concentration as low as 2.1 μg ml^?1 they exerted a significant cytotoxic effect in cancer cells whereas cell viability was not affected in normal cells.     

Biocatalysis,DNA–protein interactions,cytotoxicity and molecular docking of Cu(II), Ni(II), Zn(II) and V(IV) Schiff base complexes

Four mononuclear metal complexes (Cu(II) ( 1 ), Ni(II) ( 2 ), Zn(II) ( 3 ) and V(IV) ( 4 )) were synthesized using the Schiff base ligand 2,2′‐{cyclohexane‐1,2‐diylbis[nitrilo(1E )eth‐1‐yl‐1‐ylidine]}bis[5‐(prop‐2‐yn‐1‐yloxy)phenol] and structurally characterized by various spectral techniques. The catecholase‐mimicking activities of 1 – 4 were investigated and the results reveal that all the complexes have ability to oxidize 3,5‐di‐tert ‐butylcatechol (3,5‐DTBC) to 3,5‐di‐tert ‐butylquinone in aerobic conditions. Electrospray ionization mass spectrometry studies were performed for 1 – 4 in the presence of 3,5‐DTBC to determine the possible complex–substrate intermediates. X‐band electron paramagnetic resonance spectroscopy results indicate that the metal centres are involved in the catecholase activity. Ligand‐centred radical generation was further confirmed by density functional theory calculation. The phosphatase‐like activity of 1 – 4 was investigated using 4‐nitrophenylphosphate as a model substrate. All the complexes exhibit excellent phosphatase activity in acetonitrile medium. The interactions of 1 – 4 with calf thymus DNA (CT‐DNA) and bovine serum albumin (BSA) protein were investigated using absorption and fluorescence titration methods. All the complexes strongly interact with CT‐DNA and BSA protein. The complexes exhibit significant hydrolytic cleavage of supercoiled pUC19 DNA. Complexes 1 – 4 exhibit significant in vitro cytotoxicity against MCF7 (human breast cancer) and MIA‐PA‐CA‐2 (human pancreatic cancer) cell lines. Moreover, the molecular docking technique was employed to determine the binding affinity with DNA and protein molecules.     

Synthesis,characterization and anticancer activity of a series of curcuminoids and their half‐sandwich ruthenium(II) complexes

A series of curcuminoids (L¹–L⁷) and their corresponding (η⁶‐p ‐cymene)Ru^II(Cur)Cl complexes ( 1 – 7 ) were synthesized and characterized using ¹H NMR spectroscopy, elemental analysis and high‐resolution electrospray ionization mass spectrometry. The molecular structures of L², L⁴, 1 and 4 were determined using single‐crystal X‐ray diffraction analysis. The stability of 1 – 7 was investigated by monitoring their UV profiles. The compounds were further evaluated for their in vitro antiproliferative activities against the HepG2 human liver and HeLa human cervical cancer cell lines and HEK‐293 T noncancerous cell line.     

Synthesis,characterization, DNA binding,apoptosis and molecular docking of three Mn(II), Zn(II) and Cu(II) complexes with terpyridine‐based carboxylic acid

A series of novel cytotoxic compounds, [Mn(cpt)₂], [Zn(tpt)(H₂O)₂]?DMA?2(H₂O) and [Cu(tpt)]?DMA (cpt = 4′‐(4‐carboxyphenyl)‐2,2′:6′,2″‐terpyridine, tpt = 4‐(2,4,6‐tricarboxylphenyl)‐2,2′:6′,2″‐terpyridine, DMA = (CH₃)₂NH), were isolated and characterized. The structures of these complexes were characterized using single‐crystal X‐ray diffraction. The mode and extent of binding between fish sperm DNA and the complexes were investigated using fluorescence spectroscopy and molecular docking. These results indicate the ability of the complexes to bind to DNA with different binding affinities. The binding of the Zn(II) complex with DNA is stronger than that of the corresponding Cu(II) analogue, which is expected due to the z* effect and geometry. The ability of these complexes to cleave pBR322 plasmid DNA was demonstrated using gel electrophoresis assay, showing that the complexes have effective DNA cleavage activity. In addition, the cytotoxic effects of these complexes were examined on HeLa cells (human cervix epithelia carcinoma cells) in vitro. The three complexes exhibit different cytotoxic effects and decent cancer cell inhibitory rate. This means that the structures and type of metal have a great influence on the activity of these novel complexes.     

Synthesis,Crystal Structures and Anticancer Activity of the New Chiral Mono‐ and Dinuclear Palladium(II) Complexes derived from (S)‐(‐)‐(1‐phenylethylimino)benzylphenylketone

The enantiopure ketoimine of benzil – the ( S )‐(‐)‐(1‐phenylethylimino)benzyl phenyl ketone ( 1 ) obtained under microwave irradiation in solvent‐free conditions – reacts with Na₂[PdCl₄] to give the new chiral mono‐ and dinuclear Pd‐complexes 2 and 3 , which have been partly characterized by IR, ¹H and ¹³C NMR spectroscopies along with MS‐FAB⁺ spectrometry. The crystal and molecular structures of both complexes has been fully confirmed by single‐crystal X‐ray studies. On the other hand, investigations in vitro of 2 and 3 have displayed growth inhibition against different classes of cancer: leukemia (K‐562 CML), colon cancer (HCT‐15), cancer breast (MCF‐7), central nervous system (U‐251 Glio) and prostate cancer (PC‐3) cell lines.     

Theoretical studies of new Schiff base ligand derived from 1,3‐diaminopropane and 2‐acetyl ferrocene and studying some applications of its metal complexes

A novel bidentate Schiff base ligand (L) and some d‐transition metal chelates (Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II)) were synthesized and characterized using various physicochemical and spectroscopic techniques like elemental analysis, IR, mass, UV–visible and thermal analysis. The spectroscopic data suggested that the parent Schiff base ligand coordinated to the metal ions through both imine nitrogen atoms. The molecular and electronic structure of the free ligand was optimized theoretically, and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom. The free ligand and its complexes were screened for their antimicrobial activities for various pathogenic bacteria and fungi. The anticancer activities of the free ligand, Cr (III), Mn (II) and Fe (III) complexes were screened against MCF‐7 cell line and found that Mn (II) complex has the lowest IC₅₀ (15.90 μg/ml). Molecular docking was used to predict the binding between the free ligand with receptor of mutant human androgen (ARccr) derived from androgen‐independent prostate cancer (1GS4), crystal structure of yeast‐specific serine/threonine protein phosphatase (ppz1) of Candida Albicans (5JPE) and crystal structure of renal tumor suppressor protein, folliculin (3 V42) and to identify the binding mode and the crucial functional groups interacting with the three proteins.     

Synthesis,In Vitro Biological Screening,and In Silico Computational Studies of Some Novel Imidazole‐2‐thiol Derivatives

Substituted imidazole analogues 2‐((5‐acetyl‐4‐methyl‐1‐phenyl‐1H‐imidazole‐2‐yl)thio)‐N‐phenylacetamides ( 3a – 3m ) have been synthesized from 1‐[1‐(phenyl)‐2‐mercapto‐4‐methyl‐1H‐imidazol‐5‐yl]‐ethanone ( 1a – 1e ) and 2‐chloro‐N‐phenylacetamide ( 2a – 2i ) in the presence of potassium carbonate as a catalyst in dimethylformamide under microwave irradiation as well as conventional method. Structures of the obtained compounds have been confirmed by advance spectroscopic techniques such as IR, ¹H NMR, ¹³C NMR, and mass spectrometry. All the synthesized compounds were tested for their in vitro antimicrobial and antituberculosis activities. Good antibacterial molecules were further screened for the bacterial resisted cell line, from which compound 3b shows maximum inhibition. In silico molecular docking study was carried out to discover the binding affinity of synthesized compounds with active site of transferase (PDB ID: 1HNJ) and antibiotic resistance (PDB ID: 1W3R) protein. Moreover, molecular dynamics study of the 3b ‐1W3R complex has also been performed, as 3b has a good antibacterial activity as compared with other.     

Structure and cytotoxicity of zinc (II) and cobalt (II) complexes based on 1,3,5‐tris(1‐imidazolyl) benzene

Three novel complexes, [Zn (tib)₂·(H₂O)₂]·(NO₃)₂ ( 1 ), [Co (tib)₂]·2NO₃ ( 2 ) and [Co₂(tib)₂(btc)]·H₂O ( 3 ) [H₄btc = 1,2,4,5‐benzenetetracarboxylic acid; H₂tib = 1,3,5‐tris(1‐imidazolyl)benzene], were synthesized and characterized by single‐crystal X‐ray, IR and elemental analysis. The interaction of these complexes with FS‐DNA (fish sperm DNA) was monitored, and binding constants were determined using UV/Vis, which revealed that they have the ability to bind to FS‐DNA. DNA‐binding constants (K) for the three complexes were 2.2 × 10⁴ m ^?1, 0.7 × 10⁴ m ^?1 and 0.09 × 10⁴ m ^?1, respectively. The interaction capacity of the complexes with FS‐DNA has been investigated by fluorescence spectroscopy. Stern–Volmer quenching plot values for complexes 1 , 2 and 3 were 0.3784, 0.1028 and 0.076, respectively. The viscosity measurement suggested that complexes 1 , 2 and 3 interact with DNA in an intercalation mode. In addition, anti‐cancer activities of these complexes investigated through MTT assays in vitro indicated that the complexes showed good cytotoxic activity against cancer cell lines. Cytotoxic activity of test complexes against two different cancer cell lines (HeLa and KB cells) showed significant cancer cell inhibition rates. Flow cytometry experiments and morphological apoptosis studies showed that the complexes induced apoptosis of HeLa tumor cell lines. Finally, a further molecular docking technique was employed to confirm the binding of the complexes toward the molecular target DNA.     

Synthesis,in vitro biological evaluation and in silico docking studies of new quinazolin-2,4-dione analogues as possible anticarcinoma agents

Today, cancer is considered as one of the major reasons of death in human beings worldwide. We reported herein the synthesis, anticancer activity, and in silico docking studies of a series of nine quinazolindione-based scaffolds bearing pyrimidine, pyridine, pyran, and pyrazole moieties ( 1 - 9 ) through Michael addition, Vilsmeier-Haack, Claisen-Schmidt, and nucleophilic addition reactions. The chemical structures of the newly prepared compounds were ascertained by means of their spectral analysis techniques like IR, ¹H-nuclear magnetic resonance (NMR), ¹³C-NMR, mass spectroscopy, and elemental analysis. This work was conducted to investigate the implication of Rho7 protein in breast and hepatocellular cancer cells aggressively. MCF-7 and HepG2 cells have been selected as models for the effect of protein expression on breast and hepatocellular cancers cell growth. All prepared compounds were biologically evaluated for their antiproliferative efficacy on hepatic cancer cell lines (HepG2) and breast cancer cell lines (MCF-7); also, their effects on normal cell lines (BALB/3T3) were studied. Moreover, in silico molecular docking studies were studied for the compounds against the binding site of Homo sapiens Rho7 protein. The pharmacokinetic properties of the newer compounds were also evaluated using various computational tools. The compounds showed interesting interactions with satisfactory docking scores to the target Rho7; thus, they may act as promising potent drug candidates against cancer.     

Design and synthesis of two armed molecular receptor for recognition of Gd3+ metal ion and its computational study

New receptor P henylene‐ B is‐ M ethylfuran‐yl‐2‐ M ethyele A cetohydrazide ( PBMMA ) has been synthesized by condensation of hydrazide and 5‐methyl furfural. Synthesized receptor has been fully characterized by IR, ¹H NMR, ¹³C NMR, mass spectroscopic and thermo gravimetric analysis. The receptor PBMMA shows selective recognition potential towards Gd³⁺ ion when tested with several metal ions such as Na⁺, K⁺, Mg²⁺, Cu²⁺, Cd²⁺, Hg²⁺, Y³⁺, La³⁺, Eu³⁺, Sm³⁺, Gd³⁺, Re⁶⁺ and Th⁴⁺ ion as their sulfates by UV–visible and fluorescence spectroscopic studies. Binding nature of PBMMA with Gd³⁺ ion was further studied by mass spectroscopic and cyclic voltammetric studies. The stoichiometry of PBMMA‐ Gd³⁺ ion has been established, 1:1 by Benesi‐Hildebrand plot method and method of continuous variation (Job's plot) with association affinity K = 6.491 × 10⁴ M^?1. In addition to these, molecular docking, molecular dynamic stimulation and binding energy of complex; through Density Function theory ?595.66 kcal/mol has also indication of strong binding. The electron transfer energy of Higher occupied molecular orbital (HOMO) to Lower unoccupied molecular orbital (LUMO) is about 4.186 eV and 295 nm for PBMMA‐Gd³⁺ Complex.     

Synthesis,Structural, Biological Evaluation,Molecular Docking and DFT Studies of Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) Complexes bearing Heterocyclic Thiosemicarbazone ligand

A new ligand, 2‐aminonicotinaldehyde N‐methyl thiosemicarbazone (ANMTSC) and its metal complexes [Co(II) ( 1 ); Ni(II) ( 2 ); Cu(II) ( 3 ); Zn(II) ( 4 ); Cd(II) ( 5 ) or Hg(II) ( 6 )] were synthesized. The compounds were characterized by analytical methods and various spectroscopic (infrared, magnetic, thermal, ¹H, ¹³C NMR, electronic and ESR) tools. The structure of ANMTSC ligand was confirmed by single crystal X‐ray diffraction study. The spectral data of metal complexes indicate that the ligand acts as mononegative, bidentate coordination through imine nitrogen (N) and thiocarbonyl sulphur (S^?) atoms. The proposed geometries for complexes were octahedral ( 1 – 2 ), distorted octahedral ( 3 ) and tetrahedral ( 4 – 6 ). Computational details of theoretical calculations (DFT) of complexes have been discussed. The compounds were subjected to antimicrobial, antioxidant, antidiabetic, anticancer, ROS, studies and EGFR targeting molecular docking analysis. Complex 5 has shown excellent antibacterial activity and the complexes 2 and 5 have shown good antifungal activity. The complexes 1 and 4 displayed good antioxidant property with IC₅₀ values of 11.17 ± 1.92 μM and 10.79 ± 1.85 μM, respectively compared to standard. In addition, in vitro anticancer activity of the compounds was investigated against HeLa, MCF‐7, A549, IMR‐32 and HEK 293 cell lines. Among all the compounds, complex 4 was more effective against HeLa (IC₅₀ = 10.28 ± 0.69 μM), MCF‐7 (IC₅₀ = 9.80 ± 0.83 μM), A549 (IC₅₀ = 11.08 ± 0.57 μM) and IMR‐32 (10.41 ± 0.60 μM) exhibited superior anticancer activity [IC₅₀ = 9.80 ± 0.83 ( 4 ) and 9.91 ± 0.37 μM ( 1 )] against MCF‐7 compared with other complexes.     

3-烷基/对烷氧基苯基-3-羟基-联茚满烯二酮衍生物的合成，晶体结构与固态光致变色及光致自由基性质研究

本文合成了一系列3-烷基/对烷氧基苯基-3-羟基-联茚满烯二酮新化合物,并通过¹H NMR, IR, MS 和元素分析数据进行了结构表征,其中化合物1,5,6的结构通过单晶X-Ray衍射进行了确证。分别用固体紫外光谱和电子自旋共振光谱研究了化合物的光致变色性能和光致自由基性质,结果表明：该类化合物在200W高压水银灯光源照射下产生光致变色现象,同时具有光致自由基性质。本文还根据分子结构和及分子内的作用力讨论了性质与结构之间的关系。