Single Crystal XRD Techniques Research Articles

Nanoscale coordination polymers with live-cell imaging property

The reaction of semi flexible ligand, 9,10-bis((4-carboxylatopyridinium-1-methylene)anthracene dihyrdrobromide ([H2cpma]Br2) with transition metal ions [Cu(II), Zn(II) and Cd(II)] in solvothermal condition resulted in the formation of three new coordination polymers i.e., Cu3(cpma)7/2(O)2(H2O)3Cl](NO3)2(H2O)2(S)} (Cu-cpma), {[Zn(cpma)Cl2] (S)} (Zn-cpma) and {[Cd(cpma)(Br)(NO3)]2(S)} (Cd-cpma) where cpma denotes 9,10-bis((4-carboxylatopyridinium-1-methylene)anthracene and S denotes the squeezed solvent molecules. These coordination polymers have been characterized by single crystal X-ray, powder XRD, TGA, IR, elemental analysis and fluorescence emission spectroscopy techniques. Single crystal X-ray studies revealed that both Cu-cpma and Zn-cpma are one dimensional chain whereas Cd-cpma has zero dimensional structure. The appropriate particle size of all CPs was calculated by the PXRD pattern using Debye-Scherrer equation and found that all the CPs is of nano range. These nano coordination polymers (NCPs) were evaluated in live-cell imaging assays using HCT-15 as a model cell-line. The results showed that Zn-cpma has highest fluorescence value.

Centro-symmetric paddlewheel copper(II) carboxylates: Synthesis, structural description, DNA-binding and molecular docking studies

The synthesis, structural characterization and biological relevance of three paddlewheel binuclear carboxylate copper(II) complexes with the formulae [Cu2(2-nitrophenylacetate)4(H2O)2]C2H5OH (1), [Cu2(diclofenate)4(acetone)2] (2) and [Cu2(4-bromophenylacetate)4(pyridine)2] (3) have been presented here. These complexes have been characterized using melting point, FTIR, absorption spectroscopy, electron spin resonance, cyclic voltammetry (CV) and single crystal XRD techniques, while their biological relevance was ascertained using molecular docking and DNA-binding studies. The FTIR spectra indicated all the important functionalities and the typical bridging bidentate coordination mode of the carboxylate moieties to the copper ion. Absorption spectroscopy yielded broad spectra corresponding to the 2B1g ground state and the singly occupied dx2–y2 orbital, typical of the copper(II) ion. This finding was confirmed by the ESR signals of complexes 1–3, with g values of 1.44353, 1.44317 and 1.44324, respectively. CV yielded redox couples typical of complexes with Cu2+ metal centers. XRD showed that the copper(II) ions in all three complexes are coordinated by four carboxylate ligands, constituting the square base of the square pyramid around each copper ion. The apical position is occupied by water (1), acetone (2) or pyridine (3) molecules. Owing to the structural differences, 1 and 3 have inter-molecular interactions and growth along all three axes, while 2 has such interactions only along the a-axis, leading to preferential growth along this axis. The structural parameters of the structures are different from each other and have been correlated mutually as well as with their literature analogues. Their supra-molecular synthons have been presented and explained. A computational study by molecular docking using MOE (molecular operating environment) software has yielded docking scores of −8.4098, −8.0453 and −9.4098, respectively for 1–3. The DNA-binding activity, explored via spectrophotometry and cyclic voltammetry, yielded intrinsic binding constant values of the order of 104 M−1 for all the complexes, showing excellent binding potency with DNA. The structural as well as biological importance of the complexes has been manifested.

Unconventional enclathration of guest adipic acid and energetically significant antiparallel π-stacked ternary assemblies involving unusual regium-π(chelate) contacts in phenanthroline-based Ni(II) and Cu(II) compounds—Antiproliferative evaluation and theoretical studies

Two Ni(II) and Cu(II) coordination compounds viz. [Ni(phen)3](0.5adp)(2NO3)·4.5H2O (1) and [Cu4(phen)4(H2O)2(OH)4]4NO3·2H2O (2) (where, phen = 1,10-phenanthroline and adp = adipic acid) have been isolated in aqueous medium and characterized by single crystal XRD, TGA, elemental analysis and spectroscopic techniques (FT-IR and electronic). Crystal structure analysis of compound 1 reveals the unconventional enclathration of adp moieties in the tetrameric supramolecular host cavities via O(adp)···π and C–H···π interactions. The formation of discrete [(NO3)4(H2O)10]4− cores in 1 and unusual enclathration of the nitrate water clusters in the supramolecular host cavity of 2 provide additional reinforcement to the layered assemblies. DFT calculations and NCI plot computational tools have been employed to investigate the energetically significant enclathrated adp moieties in supramolecular host cavities of 1 and the antiparallel π-stacked ternary assemblies involving regium-π(chelate) interaction in 2. To the best of our knowledge, this is the first report of enclathration of adipic acid, a long chain aliphatic dicarboxylic acid; and non-covalent regium-π bonding interaction involving chelate ring in metal organic compounds. Finally, the compounds have been screened for in vitro antiproliferative activities in Dalton's Lymphoma (DL) cancer cell lines considering cell cytotoxicity, apoptosis and molecular docking. The compounds exhibit considerable cytotoxicity in DL cells with nominal effects in healthy normal PBMC cells. The docking study reveals the effective binding affinity of the compounds with the active sites of BCL family antiapoptotic proteins.

A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies

Present work deals with the synthesis, characterization, structural properties and in silico studies of ethyl 6-(4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylate (1). The synthesized derivative was characterized by spectroscopic as well as single crystal XRD technique. The structure reveals weak non-covalent contacts such as C-H···π, lone pair···π and π···π stacking interactions along with C-H···O and C-H···N hydrogen bonds to form the supramolecular assembly. A detailed analysis of the intermolecular interactions was performed by using the Hirshfeld surface analysis and energy framework calculations, indicating that the dispersion energy is dominant over the electrostatic one in all the structural dimer studied. In addition, the intermolecular interactions have been characterized using the quantum theory of “atoms in molecules”, molecular electrostatic potential (MEP) and the non-covalent interaction plot (NCI plot) index analysis. Compound displayed the IC50 value of IC50 = 37.40 μM in comparison to reference drug indomethacin (IC50 = 48.25 μM) against lipoxygenase (LOX). Docking studies revealed important interactions and binding energy of the compound in comparison with the standard drugs used.

Influence of Thiourea Metal Complex on Potassium Dihydrogen Phosphate for Optoelectronic Applications

Influence of 0.1 mole % Bis Thiourea Zinc Sulphate (BTZS) exhibits concrete reinforcing in optical and dielectric properties of Potassium Dihydrogen Phosphate (KDP). The pure and BTZS influenced KDP crystals have been grown by slow evaporation solution technique at room temperature. The structural and vibrational studies of the grown crystals have been studied by single crystal XRD and FT-IR technique respectively. The optical traits of the doped crystal have been analyzed by UV-vis spectral analysis within the wavelength range of 200-800 nm. The Kurtz-Perry powder test has been employed to determine the bisthiourea zinc sulphate on the second harmonic generation (SHG) efficiency of KDP crystal and it found to be 1.1 times higher than KDP. The dielectric and thermal behaviour has been analyzed for doped KDP crystal.

Catalytic and biological activities of homoleptic palladium(II) complexes bearing the 2-aminobenzothiazole moiety

The palladium(II) complexes PdL1-3, bearing bi-dentated Schiff base ligands (L1-3) were synthesized and characterized by FT-IR, NMR and single crystal-XRD techniques, and the structural, spectroscopic and electronic properties were obtained using the B3LYP density functional method (DFT). The fabricated complexes were used as catalysts in the reduction of some organic pollutants (4-nitrophenol (4-NP), Rhodamine B (Rh B) and methylene blue (MB)) in water at an ambient temperature. The PdL3 complex was recorded as the best catalyst compared to the other complexes and the highest conversion rates were in the order of MB > RhB > 4-NP. Also, the antimicrobial and antifungal activities of all the compounds (ligands and complexes) and the cytotoxic effects on DU-145 and SH-SY5Y cells were investigated. The PdL1-3 complexes show cytotoxic effects, especially against the SH-SY5Y cells. All the synthesized compounds showed moderate antimicrobial and antifungal properties.

Four metal(II) ions induced complexes based on semi-rigid imidazolium carboxylate ligand: Syntheses, structures and properties

By modulating the synthetic strategy based on changing metal salt used in the synthesis, four new metal(II) complexes, [Cu(MIBA)2(H2O)3]·2H2O (C22H28CuN4O9) (1), [Ni2(MIBA)4(H2O)6]n (C44H48Ni2N8O14) (2), [Co(MIBA)2]n (C22H18CoN4O4) (3) and [Zn(MIBA)2]n (C22H18ZnN4O4) (4) constructed by 4-(1H-2-methylimidazol-1-yl)benzoic acid (HMIBA) were synthesized under hydrothermal/solvothermal conditions and characterized by single crystal X-ray diffraction, powder XRD, FT-IR, TGA and elemental analysis techniques. Although the four complexes were constructed by the same semi-rigid imidazolium carboxylate ligand, their structures are quite different. The structural analyses revealed that complex 1 is a discrete mononuclear unit, which are extended to form 3D supramolecular architectures by hydrogen bonds. Complex 2 features a 1D antenna-like chain, complex 3 exhibit a 2D + 2D → 3D structure, and complex 4 exhibits a 3D → 3D fourfold interpenetrating framework. Furthermore, the fluorescent properties and molecular simulation of the complex 4 was also investigated in the solid state at room temperature.

Synthesis, catalytic, cytotoxic, and antibacterial properties of new Ru(II) and Pd(II) complexes bearing bidentate Schiff base ligand

In the present study, new Ru(II) and Pd(II) complexes with sulfonated bidentate Schiff base ligand were synthesized and structurally characterized by NMR, FT-IR, MS spectroscopic methods. Additionally, the solid-state structure of the Schiff base ligand was determined with a single crystal-XRD technique. Then, the antibacterial properties and in vitro cytotoxicity of the synthesized compounds were investigated. Also, the catalytic activities of the Ru(II) and Pd(II) complexes were examined comparatively for the degradation of Eosin Yellow.

Octahedral Copper(II) Carboxylates with 1,10-Phenanthroline: Synthesis, Structural Characterization, DNA-Binding and Anti-Fungal Properties

Two mono-nuclear axially distorted octahedral copper(II) complexes have been prepared and characterized via FT-IR, UV–Visible, elctrochemical, electron spin resonance and powder and single crystal XRD techniques. The complexes consist of a phenanthroline and two carboxylate ligands each bonded in bidentate fashion. Carboxylates are ortho-nitro-2-phenyl acetate (L1) and para-chloro-2-phenyl acetate (L2). Structural study showed that both complexes possess Jahn–Teller distorted octahedral geometry. The bulk purity was assessed from the matching experimental and simulated powder XRD spectra. The results of spectroscopic techniques are consistent with each other. ESR data revealed single electron occupancy of dx2 − y2 orbital with 2B1g as ground state typical of tetragonally distorted octahedral geometry. Electrochemical solution study showed diffusion controlled electron transfer processes with diffusion co-efficient values of 10.323 × 10–8 cm2s–1 and 0.972 × 10–8 cm2s–1 for 1 and 2. Complexes exhibited excellent DNA-binding activity studied via UV–Visible spectroscopy, cyclic voltammetry, florescence spectroscopy and viscometry yielding Kb values of 1.871 × 104 M–1 (1) and 1.577 × 104 M–1 (2), 0.38 × 104 M–1 (1) and 6.39 × 104 M–1 (2) and 2.1 × 106 M–1 (1) and 2.0 × 06 M–1 (2), respectively, for the first three techniques. Complexes possess good antifungal activity against three fungal strains.

Preparation, structural elucidation and biocidal applications of trimethyltin(IV) complexes derived from substituted carboxylic acids

A series of trimethyltin(IV) carboxylates (1-7), having general formula [(CH3)3SnOOCR], where R = 3-CF3C6H4- (1), 3,4-(OCH2CH3)2 C6H3- (2), 3-FC6H4- (3), 4-ClC6H5- (4), 2,4-(OCH3)2C6H3- (5), 4-NO2C6H4- (6), 5-CH3C4H2N2- (7) have been synthesized and are characterized by using analytical techniques like, FT-IR, 1H, 13C and 119Sn NMR spectroscopy in addition to elemental analyses. To validate the structural motif, one of the complex (2) was also analyzed by single crystal XRD technique. The single crystal X-ray diffraction analysis revealed that the molecular species exist in one dimensional polymeric chain, wherein five coordinated tin is attached to two oxygens of the carboxyl and three carbon atoms of CH3 groups, whereas the bond angles for C-Sn-C (117.20–121.65°), C-Sn-O (87.87–98.60°) and O-Sn-O (173.75°) lie in the predictable range of distorted trigonal bipyramidal geometry. All the synthesized complexes were also subjected to preliminary screening for various biocidal applications such as antimicrobial, anti-diabetic, protein kinase inhibition and brine shrimp lethality test to check their efficacy. The compound 6 exhibits very good antibacterial activity having MIC value 6.25 μg/mL against K. pneumoniae, whereas antidiabetic and protein kinase inhibition data revealed that 1 and 2 may serve as good to moderately effective inhibitors, respectively.

Four Metal(Ii) Ions Induced Complexes Based on Semi-Rigid Imidazolium Carboxylate Ligand: Syntheses, Structures and Properties

By modulating the synthetic strategy based on changing metal salt used in the synthesis, four new metal(II) complexes, [Cu(H 2 O) 3 (MIBA) 2 ]·H 2 O (1)， [Ni 2 (H 2 O) 6 (MIBA) 4 ] n (2), [Co(MIBA) 2 ] n (3) and [Zn(MIBA) 2 ] n (4) constructed by 4-(1H-2-methylimidazol-1-yl)benzoic acid (HMIBA) were synthesized under hydrothermal/solvothermal conditions and characterized by single crystal X-ray diffraction, powder XRD, FT-IR, TGA and elemental analysis techniques. Although the four MCPs were constructed by the same semi-rigid imidazolium carboxylate ligand, their structures are quite different . The structural analyses revealed that complex 1 is a discrete mononuclear unit, which are extended to form 3 D supramolecular architectures by hydrogen bonds. Complex 2 features a 1D antenna-like chain, complex 3 exhibit a 2D + 2D → 3D structure, and complex 4 exhibits a 3D → 3D fourfold interpenetrating framework. Furthermore, the antibacterial tests indicated that complex 1 exhibit more excellent bacteriostatic activity than Cu(II) ion and HMIBA ligand, which is more sensitive to E.coli than to S.aureus. The fl uorescent properties and molecular simulation of the complex 4 was also investigated in the solid state at room temperature.

Synthesis, experimental and DFT investigations on semiorganic NLO active L-threonine lithium chloride single crystal

Semiorganic single crystals of L-Threonine Lithium Chloride were wealthy developed by slow evaporation method at ambient circumstances. The structure was illuminated by single crystal XRD technique and the structure be owned by orthorhombic system. Density functional theory computations using B3LYP/6-311++ G(d,p) base set gives optimized structural parameters of title compound. The Theoretically identified hyperconjugative molecular interactions are accountable for the stabilization of compound are obtain by NBO analysis. Besides, Mulliken atomic charges and molecular electrostatic potential were also executed.

Synthesis, crystal structure, DNA interaction, DFT analysis and molecular docking studies of copper(ii) complexes with 1-methyl-l-tryptophan and phenanthroline units

Three new mixed-ligand copper(II) complexes [CuL(neocup)H2O]NO3·2·5H2O (1), [CuL(bathoph)H2O]NO3·2·5H2O (2) and [CuL(bathocup)H2O]NO3·2·5H2O (3) (L = 1-methyl-l-tryptophan, neocup = Neocuproine, bathoph = bathophenanthroline and bathocup = bathocuproine) have been synthesized and structurally characterized by elemental analysis, IR, EPR, UV–Vis and single crystal XRD techniques. The XRD analysis shows the complex (2) crystallized in a Triclinic system with space group P1, a = 12.5630 (5) Å, b = 8.0433 (3) Å, c = 19.7816 (7) Å, α= 68.817 (2)°, β = 79.664 (2)°, and γ = 72.016 (2)°. Crystal structure study have revealed that the coordination number of Cu(II) is five with square pyramidal geometry in complex (2). The structure of the present complex (2) has been optimized using the DFT/UB3LYP/6–31G(d,p)/LANL2DZ level of theory. The interactions of the complex with calf thymus DNA (CT-DNA) have been investigated by UV–Vis absorption titration, ethidium bromide displacement assay, viscometric titration experiment and cyclic voltametric studies. Complex (2) was shown to bind DNA by intercalative mode and cleave pBR322 DNA. Molecular docking analysis was carried out.

Synthesis, crystal structure, anti-cancer, anti-inflammatory anti-oxidant and quantum chemical studies of 4-(pyrrolidine-2,5‑dione‑1-yl)phenol

4-(Pyrrolidine-2,5‑dione‑1-yl)phenol (PDP) prepared by establishing a new protocol from 4-aminophenol and succinic anhydride using glacial acetic acid as a solvent. The structure of PDP was initially verified by FT-IR, 1H and 13C NMR spectroscopy and further confirmed by single crystal XRD and mass spectrometry techniques. These properties of PDP were also evaluated by DFT, TD-DFT and quantum chemical methods. The molecular structure of PDP was computationally examined by density functional theory (DFT/B3LYP/cc-pVTZ and DFT/PBE0/cc-pVTZ methods). The MEP map shows that phenyl ring with negative electrostatic potential while pyrrolidine ring has slight positive electrostatic potential. Vibrational assignments, chemical shifts and geometrical parameters (bond lengths, bond angles, torsion angles) of PDP were calculated and found in good agreement with experimental results. The computed mass spectrum also exhibited important peaks including the base peak. PDP has higher anti-inflammatory activity 64.9 ± 2.2% at 50 mg/kg as compared to standard COX-1 inhibitor Ibuprofen 47±1.9%. The anticancer activity also exhibited significant inhibition of cancer for HT-29 cell line. The results imply the possible anti-inflammatory application of the compound beside some structural modifications may lead to establishing a new anticancer drug.

Versatile formation of Ru(II) hydrazone complexes: Structure, theoretical studies and catalytic activity in α-alkylation

New 1-(anthracen-10-yl)methylene)-2-(benzo[d]thiazol-2-yl)hydrazine (BHA) and 1-(anthracen-10-yl)methylene)-2-(quinolin-2-yl)hydrazine (QHA) ligands were reacted with [RuHCl(CO)(E)3] (E = PPh3 or AsPh3) or [RuCl2(AsPh3)3] in a 1:1 mol ratio in chloroform-ethanol medium to synthesis new ruthenium complexes. All the new ruthenium complexes were analyzed by elemental analysis, IR, NMR (1H, 13C and 31P) spectroscopy, ESI-Mass spectrometry and single crystal XRD techniques. The single crystal XRD study reveals the octahedral geometry around the ruthenium ion. The study also shows that the ligands coordinate with the Ru metal as monoanionic bidentate N^N donors in complexes 1, 3 and 4 and as a neutral bidentate N^N donor in complex 2 by forming five or four member chelate rings. The intramolecular interactions in the crystal lattices were studied by Hirshfeld surface analysis. The results indicate that π-stacking contacts play an important role in the crystal lattices. DFT calculations were carried out to explain the solid structures of complexes 1–3. Moreover, the synthesized complexes were screened as catalysts for the α-alkylation of ketones with alcohols. The effect of various parameters, such as base, solvent, temperature, time, substituents and also catalyst loading, on the catalytic activity were analyzed. The results depict that the complex 3 was found to be an efficient catalyst for the synthesis of α-alkylation products.

New salicylaldehyde azine esters: Structural, aggregation induced fluorescence, electrochemical and theoretical studies

The establishment of high-tech products relying on organic optoelectronics is focused towards latest strategies for improving the processability and performance. In the present study, two esters of salicylaldehyde azine SAE-F and SAE-NF were synthesized and their structural characterization were performed using FT-IR, 1H and 13C NMR, UV–visible spectroscopy, mass spectrometry and single crystal-XRD technique. The bathochromic shift observed in luminescence measurements from solution to aggregate/solid state, solvent based fluorescence studies, SEM and DLS measurements confirmed the fluorescence emission from the SAE-F aggregates. The DSC data indicated the phase transitions, and the TGA measurements confirmed the thermal stability of SAE-F to withstand temperatures up to 225 °C. The morphological characterization revealed formation of homogeneous pin-hole free uniform films of SAEF. Cyclic voltammetry was used to estimate the HOMO and LUMO energy levels which were found to be −5.46 eV and −3.05 eV respectively with a band gap of 2.41 eV. The p-type semi-conductivity of SAE-F was established using hot probe technique. The dielectric measurements were carried out to measure dielectric constant and ac conductivity at different frequency ranges. The electronic data obtained based on Density Functional Theory calculations were in conformity with the experimental results. Successful fabrication of a diode and the recorded current-voltage characteristics clearly advocated SAE-F to be an excellent candidate for electro-optical devices.

Crystal growth, structural, nonlinear optical and theoretical investigations of Benzilic acid crystals

Organic single crystals of Benzilic Acid (BA) were grown by slow solvent evaporating method by using acetone as solvent. The unit cell parameter values and the crystal system are recognized by using single crystal XRD technique. The optical assessment of BA molecules is observed by with UV-Vis spectral analysis as the ultraviolet range between 200 and 400 nm and the visible region between 400 and 800 nm. The nonlinear optical (NLO) properties such as second harmonic efficiency nature of BA crystal were analyzed using Nd:YAG laser. The laser-induced damage threshold assessment of BA crystal is measured as 2.76 GW/cm2. From the Density Functional Theory (DFT), the molecular structural feature and vibrational frequencies were defined by using the Gaussian system along with comparisons of experimental frequencies. Using the DFT method, the derived vibrational frequency values showed an admirable accord with experimental frequencies. The charge interactions within the BA molecules are confirmed by HOMO and LUMO energy value. The first-order molecular hyperpolarizabilities, dipole moment, polarizability and Mulliken charge analysis of the BA molecule are also evaluated.

Fluorescent detection of Al(III) and CN− in solid and aqueous phases and their recognition in biological samples

A new simple Schiff base based chemoreceptor (R) has been designed, synthesized and characterized using 1H and 13C NMR, mass and single crystal XRD techniques. R acts as an efficient fluorescent probe for selective detection of Al(III) and cyanide ions in methanol: water (20:80, v/v) medium thorough different emissions. The mode of coordination of R with Al(III) has been recognized by 27Al and 1H NMR and FT-IR studies and the results suggest an octahedral complex formation between them. The detection of cyanide occurs via the deprotonation of phenolic –OH group followed by nucleophilic addition of cyanide to imine C-atom which has been confirmed from 1H and 13C NMR titration experiments. R reacts with Al(III) and cyanide in a 1:1 stoichiometric manner with detection limits of 1.8 and 0.76 μM, respectively. The receptor shows an excellent ability for the detection these ions in a wide pH range. Most interestingly, R could detect these ions also in solid phase via similar mechanisms which are delineated using solid state reflectance, fluorescence and FT-IR spectral techniques and TD-DFT calculations. The probe has also been successfully applied for the bio-imaging of Al(III) in living cells and detection of endogenous biological cyanide in food samples.

Antioxidant and cytotoxic activity of isoindole compounds in breast cancer cells (MCF-7)

It is well known that heterocyclic scaffolds have a wide occurrence in the field of medicinal chemistry. Isoindoles analogs have been demonstrated to exhibit wide pharmacological activities.The aim of the research presented here is to select a new drug candidate form isoindole-derived heterocycle compounds that would possess antioxidant and cytotoxic activity against MCF-7 and MCF-12A cell lines.Antioxidant activities of the isoindole derivative compounds (25–200 mM) were determined via free radical scavenging, metal chelating and reducing methods. Besides, the cytotoxic activity against MCF-7 (human breast adenocarcinoma) and MCF-12A (normal breast epithelium) were examined by comparing MTT (3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide) assay and RTCA (real-time cell analysis) with varying concentrations (25–100 μM) of the compounds for 24 h.Metal chelating activity showed similar results with DPPH (1,1-diphenyl-2-picryl-hydrazyl) activity. Compounds showed moderate DPPH activity and the IC50 value was in the range from 93 to 175 μg/mL. Reducing activity was found at very low value comparing to standard synthetic antioxidant compounds. This value was correlated with MTT and real-time cell analysis IC50 value. The antitumor effect against MCF-7 cancer cell line was indicated 100 μM.According to the results of the study, and after analysing compounds that have selective and significant antioxidant activities, we found that they also have cytotoxic effects on MCF-7 cells. The molecular geometry of pyrrolo isoindole hybrid compound (II) was examined by a single-crystal XRD technique and some reactivity properties were determined by DFT based approaches.

Synthesis of novel spirobibenzopyrans as potent anticancer leads inducing apoptosis in HeLa cells

Spirobibenzopyrans are an unexplored class of therapeutics. We report the anticancer activity of novel spirobibenzopyrans, synthesized by a one-pot reaction and extensively characterized. Structure of one of the spirobibenzopyran has been determined by the single crystal XRD technique. The in vitro anticancer activity of these derivatives across the NCI 60-cell line panel was evaluated and for the first time their mechanism of action against HeLa cells was probed via cell morphology analysis and cell cycle analysis. They were determined to be apoptosis inducers with cell cycle arrest in G0/G1 and S phase suggesting CDK-4 protein inhibition and the inhibition of DNA replication. The DNA inhibition was studied and confirmed using the alkaline comet assay for the compound CHX-4MO-SAL showing S phase inhibition. Further, conformity with the in silico Lipinski’s score signify the potential of spirobibenzopyrans as anticancer leads.