Probable Structure Research Articles

Characterisation of off-axis tensile behaviour and mesoscale deformation of woven carbon-fibre/PEEK using digital image correlation and X-ray computed tomography

The architectural intricacy of multi-ply woven composites, caused by differences in layer alignment, introduces complexity into their mesoscale response to on- and off-axis tensile loading. To better understand the relationship between architecture and deformation response, this work combines digital image correlation (DIC) and 3D micro-computed tomography ( μ CT) to examine deformation for 0°, 15°, 30° and 45° specimens. Tensile tests were conducted with a four-layer plain woven carbon/polyetheretherketone (C/PEEK) laminate. In addition to the evident variance of mechanical properties between orientations, significant mesoscale differences in topography and strain were observed resulting from the layer alignment of individual specimens. Alignment of the top two surface layers induced distinct topographical peaks under extension, whereas nested architectures formed continuous topographical ridges. Matching observed surface strains around microstructural cracks identified in μ CT images revealed both inter-tow and intra-tow shearing during off-axis extension and corresponding fibre reorientation, which effectively illustrates the potential benefits from combining DIC and μ CT. • X-ray computed tomography and digital image correlation investigation of woven C/PEEK. • Influence of architectural layer alignment on surface topography/strain revealed. • Mesoscale off-axis deformation mechanisms and damage characteristics ascertained. • Findings provide means to link future surface DIC results to probable internal structure.

ПЛОТНОСТЬ АММИАКА ПРИ ТЕМПЕРАТУРЕ ФАЗОВОГО ПЕРЕХОДА ИЗ ТВЕРДОГО В ЖИДКОЕ СОСТОЯНИЕ КАК ФУНКЦИЯ СОСТАВА И СТРУКТУРЫ В МОДЕЛЯХ ЧАСТИЦ СО СФЕРИЧЕСКИМИ ОБРАЗАМИ АТОМОВ ВОДОРОДА И АЗОТА

The results of numerical experiments on the calculation of ammonia density at the phase transition temperature are presented. Models of monomer and associates of liquid ammonia, representative cells of ammonia crystals were developed using spherical images of H and N atoms. The volumes and densities of the unit cell of ammonia crystals of cubic syngony, as well as the cyclic tetramer of ammonia, its symmetrically branched pentamer and monomer, as the main probable structures of liquid ammonia at the phase transition temperature, were calculated from objectively identified components of identifiers

Identification of the probable structure of the sAPPα-GABABR1a complex and theoretical solutions for such cases.

Amyloid precursor protein (APP) is the core of the pathogenesis of Alzheimer's disease (AD). Existing studies have shown that the soluble secreted APP (sAPPα) fragment obtained from the hydrolysis of APP by α-secretase has a synaptic function. Thereinto, a nine-residue fragment (APP9mer) of the extension domain region of sAPPα can bind directly and selectively to the N-terminal sushi1 domain (SD1) of the γ-aminobutyric acid type B receptor subunit 1a (GABABR1a) protein, which can influence synaptic transmission and plasticity by changing the GABABR1a conformation. APP9mer is a highly flexible, disordered region, and as such it is difficult to experimentally determine the optimal APPmer-SD1 binding complex. In this study we constructed two types of APP9mer-SD1 complexes through molecular docking and molecular dynamics simulation, aiming to explore the recognition function and mechanism of the specific binding of APP9mer with SD1, from which the most probable APPmer-SD1 model conformation is predicted. All the data from the analyses of RMSD, RMSF, PCA, DCCM and MM/PBSA binding energy as well as comparison with the experimental dissociation constant Kd suggest that 2NC is the most likely conformation to restore the crystal structure of the experimental APP9mer-SD1 complex. Of note, the key recognition residues of APP9mer are D24, D25, D27, W29 and W30, which mainly act on the 9-45 residue domain of SD1 (consisting of two loops and three short β-chains at the N-terminus of SD1). The mini-model with key residues identified establishes the molecular basis with deep insight into the interaction between APP and GABABR1a and provides a target for the development of therapeutic strategies for modulating GABABR1a-specific signaling in neurological and psychiatric disorders. More importantly, the study offers a theoretical solution for how to determine a biomolecular structure with a highly flexible, disordered fragment embedded within. The flexible fragment involved in a protein structure has to be deserted usually during the structural determination with experimental methods (e.g. X-ray crystallography, etc.).

Miniaturized peptidomimetics and nano-vesiculation in endothelin types through probable nano-disk formation and structure property relationships of endothelins’ fragments

Abstract Endothelins (ETs), which are multi-functional-peptides with potential for antagonist-based-therapy in various physiological-malfunctionings, including cardiovascular, nephrological, oncologic, and diabetic conditions, may produce newer chemical entities and drug leads. The present study deals with molecular-modeling of the ETs’ sub-types, ET-I, II, and III to find the structure property-relationship (SPR) of the ETs, and individual fragments derived from the ET sub-type ET-I. The ETs peptidic tails’ amino acid (AA) sequence’s structural differences and similarities, various dissected fragments of the ET-I, and SPR comparison with the sarafotoxin-6b (SRT-6b), a structurally-related snake-venom, showed points of dissimilarities for their structural specifications, geometric disposition, and physico-chemical properties. The generation of miniaturized (shortened sequence) peptides towards offering peptidomimetic compounds of near- and far-values compared SPR with estimations for log P, hydration energy, and other molecular and quantitative structure activity relationship (QSAR) were based on random and ordered-fragments derived from the original ET-I AA’s sequence, and sequential distance changes in the original ET-I sequence’s chain of 1–21 AA. The feasibility of alternate and bond length parameters-based possible cysteine–cysteine cyclizations, sequence homology, AA’s positional demarcation, and presence/absence of cysteines, homology-based basic non-cysteine and cysteines-AA based cyclization, total structure and fragments end-to-end cyclizations, and geometrical analogy-based miniaturized sequence of the shorter AAs from the original ET-I sequence, together with mutated replacements with naturally constituent AAs of the ETs, and SRT-6 sequences were utilized. The major findings of the fragmented sequences, and sequences at par with the original ETs to provide structures similar to the size, volume and with molecular and electronic properties of electrostatic potential and total charge density distribution, crucial factors in receptor bindings were investigated. The SPRs, molecular properties, and QSAR values were estimated to compare and validate the findings with the known homologous compounds, ET-I, and its known and potent antagonists. The study resulted in leads of smaller and larger sizes of peptide-based compounds which may have prospects as potent antagonist and in future needs their bioactivity evaluations after the synthesis. Moreover, approach to plausible vesiculation of the ETs, and the involved processes and structural requirements, together with the molecular interactions in settling a nano-vesicle of the peptidic structure with a possible mechanism is also suggested.

Cation–Anionic Interactions of Dyes in Aqueous Solutions: Bromocresol Purple in the Processes of Dissimilar Association

The interaction between single- or double-charged anions of bromocresol purple (BP) and cyanine cations (quinaldine blue, QB, or quinaldine red, QR) at concentrations of dyes 5.0·10−7–4.0·10−5 mol/L has been investigated by vis-spectroscopy. The thermodynamic constants of dissimilar associations (Kas) have been studied. Comparison of the values of lg Kas shows that QB− associates of BP− are more stable (6.61 ± 0.07) than QR associates (4.84 ± 0.06); a similar phenomenon is observed for associates of the BP2− anion. Semi-empirical calculations (PM3 method) are in agreement with the vis-spectroscopy data and indicate that the association of dye into an associate is possible. The standard enthalpies of formation of associates (ΔfHo) and energy diagrams have been determined. The ΔfHo data indicate that the formation of an associate between dye ions is an energetically favourable process. The gain in energy significantly exceeds the systematic error of semi-empirical calculations and increases from 157 kJ/mol (associate ”BP− + QB+”) to 729 kJ/mol (associate “BP2− + QR+”). The most probable structures of dissimilar associates are presented. The study of the dissimilar association develops the concept of intermolecular interactions in solutions.

Putative Secondary Structure at 5’UTR as a Potential Antiviral Target against SARS-CoV-2

SARS-CoV-2 is an enveloped positive-sense single-stranded RNA coronavirus that causes COVID-19, of which the current outbreak has resulted in a high number of cases and fatalities throughout the world, even vaccine doses are being administered. The aim of this work was to scan the SARS-CoV-2 genome in search for therapeutic targets. We found a sequence in the 5’UTR (NC\\_045512:74-130), consisting of a typical heptamer next to a structured region that may cause ribosomal frameshifting. The potential biological value of this region is relevant through its low similarity with other viruses, including coronaviruses related to SARS-CoV, and its high sequence conservation within multiple SARSCoV-2 isolates. We have predicted the secondary structure of the region by means of different bioinformatic tools. We have suggested a most probable secondary structure to proceed with a 3D reconstruction of the structured segment. Finally, we carried out virtual docking on the 3D structure to look for a binding site and then for drug ligands from a database of lead compounds. Several molecules that could be probably administered as oral drugs show promising binding affinity within the structured region, and so it could be possible interfere its potential regulatory role.

Bromocresol purple in the processes of cation-anionic interactions in aqueous solutions: UV–Vis spectroscopy and computer simulation of dissimilar association

The formation of associates between single- or double-charged anions of bromocresol purple (3,3′-dimethyl-5,5′-dibromophenolsulfonephthalein) and single-charged cations of cyanines (quinaldine blue, quinaldine red) has been investigated. The equilibrium constants of the association have been determined on the basis of UV–Vis spectroscopy data. The energy of the cation-anion interaction (the standard enthalpy of formation of ions and associates), as well as the probable structure of associates, were established using the PM7 semiempirical method. The presented results can be useful in the development of new spectroscopic methods for the detection of organic additives in water (e.g. acetone) due to the spectral properties of dissimilar associates.

USE OF SEQUENCING METHODS FOR SPECIES IDENTIFICATION EXEMPLIFIED BY PHYLOGENETIC RELATIONSHIPS WITHIN GENUS HEDYSARUM L.

At the moment, a relevant objective in pharmacognosy, is the use of all kinds of the DNA analysis methods for identifying plant materials, detecting counterfeits, genetically modified crops and products.The aim of the research is to study the possibility of using molecular genetic research methods in the analysis of the genus Hedysarum L., for the identification of medicinal plant materials. This article presents the results of the application of molecular genetic research methods in the analysis of the genus Hedysarum L. in the flora of the North Caucasus.Materials and methods. The study material was the samples of the genus Hedysarum L. species collected in the North Caucasus: Hedysarum caucasicum M. Bieb. (in the fruiting phase in the territory of the Karachay-Cherkess Republic); Hedysarum grandiflorum Pall. (in the fruiting phase in the Volgograd region); Hedysarum daghestanicum Rupr. ex Boiss. (in the flowering phase in the Republic of Dagestan). Sequencing of the ITS1-5.8S-ITS2 marker region of gene 5.8S by the RNA ribosome was carried out according to the Sanger method on the AbiPrism 3130 genetic analyzer at the laboratory of biosystematics and cytology of Komarov Botanical Institute of the Russian Academy of Sciences.Results. Based on a comparative study of the marker region of the nuclear ribosomal gene 5.8S rRNA, marker nucleotide substitutions of Hedysarum caucasicum M. Bieb., Hedysarum daghestanicum Rupr. ex Boiss., Hedysarum grandiflorum Pall, have been identified. The most probable secondary structure of 5.8S rRNA has been constructed. It has been shown that based on the analysis performed, it is possible to predict additional raw material sources of mangiferin and other groups of xanthones using the molecular data exemplified by the Obscura section.Conclusion. Based on the data obtained, it can be concluded that the morphological classification of the genus Hedysarum L. can be confirmed within the Obscura section.

Исследование вакантных электронных состояний активаторов хемилюминесценции на примере молекул 2-кумаранона

2-coumaranone molecules were studied by the method of mass spectrometry of negative ions of resonant capture of low (0-15 eV) electrons. This substance is widely used as a platform on which chemiluminescent probes are built. The analysis of the decay channels of molecular negative ions (OI) into stable fragments using the results of quantum chemical calculations in the approximation of the density functional theory allowed us to determine the most probable structures of fragmentation ions ([M – H]–, [M – 2H]–, [M – CO]–).

All are aromatic: A 3D globally aromatic cage containing five types of 2D aromatic macrocycles

All are aromatic: A 3D globally aromatic cage containing five types of 2D aromatic macrocycles

Acetonitrile Adducts of Tranexamic Acid as Sensitive Ions for Quantification at Residue Levels in Human Plasma by UHPLC-MS/MS.

The quantitative analysis of pharmaceuticals in biomatrices by liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is often hampered by adduct formation. The use of the molecular ion resulting from solvent adducts for quantification is uncommon, even if formed in high abundance. In this work, we propose the use of a protonated acetonitrile adduct for the quantitative analysis of tranexamic acid (TXA) by LC-MS/MS. The high abundance of the protonated acetonitrile adduct [M + ACN + H]+ was found to be independent of source-dependent parameters and mobile phase composition. The results obtained for TXA analysis in clinical samples were comparable for both [M + ACN + H]+ and [M + H]+, and no statistically significant differences were observed. The relative stability and structure of the [M + ACN + H]+ ions were also studied by analyzing probable structures from an energetic point of view and by quantum chemical calculations. These findings, and the studied fragmentation pathways, allowed the definition of an acetimidium structure as the best ion to describe the observed acetonitrile protonated adduct of TXA.

The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al80Ti20 alloys, containing intermetallic compounds. In our model, the most probable structure in metallic melts should have the shape determined by Wulff construction within the crystal structure inside, and the cluster’s size could be measured by pair distribution function. For Al80Ti20 binary alloy, three different types of clusters (Al cluster, Al3Ti cluster, and Ti cluster) were proposed. Their contributions in XRD results are investigated by a comparison with the partial XRD pattern. Ti–Ti and Al–Ti partial structural factors are completely contributed by a pure Ti cluster and an Al3Ti cluster, respectively. Al–Al partial structural factor is contributed not only by a pure Al cluster but is also related to part of the Al3Ti cluster. The simulated XRD curve shows a good agreement with the experimental partial I(θ), including the peak position, width, and relative intensity.

ON THE QUESTION OF EXISTENCE AND APPEARANCE AN ANCIENT RUS` CHURCH OF ASCENSION IN PEREMYSHL (PRZEMIŚL)

Architectural and urban organization of Przemyśl in the era of Kievan Rus' remains a little-studied topic. Significant changes that city has undergone throughout history have almost completely leveled the spatial structure of the first centuries of its history, when it was the capital, and later, the second most important city in Halician Rus'. One of the few covered topics are the identification and localization of religious buildings of the X-XIV centuries. Sometimes, data about them is obtained from small crumbs of information preserved in medieval sources, as well as in archaeological materials.
 The articles summarize the sources and archaeological materials about probable existence of ancient Rus` Ascension church on so-called "Tatar Hill" in Przemyśl. On their basis it provides arguments on this hypotheses. Such arguments are: onomastic (historical dominance of the name of the Ascension and its derivatives in the area), necropolic (presence of traces of the churchyard), ritualistic (ancient tradition of religious processions that ended here), conversionalistic (existence here in the XVI - XVII centuries roman-catholic chapel of St. Leonard may be associated with the practice of transformation of Latin temples from old Rus` ones). Additionally, it is supported by the practice of building rocky-wooden objects in Нalician Rus', a number of which were discovered in the second half of the twentieth century.
 Due to the exceptional location of the hill in terms of survey of the area and archaeological material, it was suggested a military nature of its use. However, in all the archaeological research conducted here since the nineteenth (and possibly eighteenth centuries), no object of military purpose has been found. This is a stark contrast, for example, to the archeological material found on Stare Zamchysko Hill (or the hill of the Three Crosses), one kilometer to the north-west.
 Probable structure of the Ascension Hill in ancient Rus` times can be outlined as such. The church could be part of a small monastery complex and was located on the highest rock from the west. The rock was partially covered with earth to eliminate cracks and level the surface. Further to the east there was a reduction, on which, on the loose soil, there were living quarters. The complex could protect the fence, both at the top and around the hill.

СУЧАСНА КОРЕВОЛЮЦІЯ: ДІЯЛЬНІСНИЙ ЗМІСТ І ДІАЛЕКТИКА ПІЗНАВАЛЬНИХ ТА КОГНІТИВНИХ СИСТЕМ

Сучасну кореволюцію подано як важливу складову історичного переходу від ери опредмечування до ери олюднення, від індустріальної епохи до постіндустріальної та епохальної олюднюючої революції; діалектичну єдність революцій – новітньої промислової та знаннєво-інформаційно-цифрової – у контексті глобальних еволюційно-революційних процесів. Охарактеризовано минулий механічний, сучасний електронно-цифровий та майбутній постелектронний етапи знаннєво-інформаційно-цифрової революції. Розглянуто трансформацію електронно-обчислювальної машини в інформаційно-комунікаційну машину з можливою квантовою, біологічною і/або оптичною елементною базою. Обґрунтовано концепти «людинорозмірна пізнавальна система» і «машинорозмірна когнітивна система». У межах діалектики цих систем акцентовано на їх відносній відособленості, первинності, домінуванні першої над останньою, включеності останньої в першу. Визначено імовірні будову і структуру машинорозмірних когнітивних систем. Зокрема, прийнято, що сенсорно-когнітивну роботу з поверхневим шаром об\\\'єкта виконують машини-сенсори, генералізаторно-когнітивну роботу з підповерхневим шаром об\\\'єкта – машини-генералізатори, інтелектуально-когнітивну роботу із сутнісно-рівневими шарами об\\\'єкта – машини-інтелектори, когнітивно-прикладну роботу з цільовим шаром об\\\'єкта – машини-прагматизатори, когнітивно-інтегративну роботу з об\\\'єктом як цілісністю – машини-інтегратори. Енергетичну, комунікаційну, управлінську роботу і функції зберігання похідних інформаційно-цифрових продуктів покликані виконувати, відповідно, такі машини, як енергайзери, комунікатори, менеджери і сторейджери. На прикладі взаємодії чуттєво-емоційної пізнавальної діяльності людини і активності сенсорної машини, а також людської пам\\\'яті й систем сторейджерів показано і визначальну роль людини, і зростаючу роль машини в сучасних пізнавально-когнітивних процесах. Отже, незважаючи на активну машинізацію духовно-психічних олюднених сутнісних людських сил, головним актором сучасної кореволюції та знаннєво-інформаційно-цифрової революції залишається людина.

Cytochrome cM Is Probably a Membrane Protein Similar to the C Subunit of the Bacterial Nitric Oxide Reductase

Cytochrome cM was first described in 1994 and its sequence has been found in the genome of manifold cyanobacterial species ever since. Numerous studies have been carried out with the purpose of determining its function, but none of them has given place to conclusive results so far. Many of these studies are based on the assumption that cytochrome cM is a soluble protein located in the thylakoid lumen of cyanobacteria. In this work, we have reevaluated the sequence of cytochrome cM, with our results showing that its most probable 3D structure is strongly similar to that of the C subunit of the bacterial nitric oxide reductase. The potential presence of an α-helix tail, which could locate this protein in the thylakoid membrane, further supports this hypothesis, thus providing a new, unexpected role for this redox protein.

Electrochemical Behaviour of Selected Fenamate NSAIDs at PNAANI Modified Glassy Carbon Electrode

Fenamic acid and its derivatives were determined in aqueous solution by electrochemical methods on poly-N-acetylaniline glassy carbon electrode (PNAANI/GCE). This is the first general electrochemical method for determination of the fenamates group of NSAIDs. The method is cheap and easily available, which may lead to possible applications in the pharmaceutical industry as its use of NSAIDs are quite common worldwide. Analytical parameters such as the limit of detection (LOD) or the linearity range were ascertained for each compound: fenamic acid (FA) 6.25·10–7 M–3.00·10–5 M with LOD 2.15·10–8 M; mefenamic acid (MFA) 2.50·10–7–6.25·10–6 M with LOD 7.66·10–9 M; flufenamic acid (FFA) 2.50·10–6–9.00·10–6 M with LOD 5.68·10–9 M and tolfenamic acid (TFA) 7.50·10–7–2.25·10–6 M with LOD 3.23·10–9 M. The electrochemical assay was validated by UV–vis spectroscopy. The interaction between conducting polymer (PNAANI) and fenamic acid, which is a parent structure for the analysed group NSAIDs, were studied by quantum mechanical methods by means of the Gaussian 16 package at the DFT-D3 B3LYP/6-311++G** level, with included Grimme dispersion. Theoretical calculations have shown that the most probable structure is that of a fenamic acid dimer surrounded by two fibers of PNAANI, so interactions stabilizing the complex are possible.

Magnetic resonance imaging of the orbit, Part 2: Characterization of orbital pathologies.

In this article we focus on a systematic approach to assess common orbital lesions on magnetic resonance imaging (MRI). The identification of the probable compartment or structure of origin helps narrow the differential diagnosis of a lesion. Analyzing the morphology, appearance, and signal intensity on various sequences, the pattern, and degree of contrast enhancement are key to characterize lesions on MRI. Imaging features suggesting cellularity and vascularity can also be determined to help plan for biopsy or surgery of these lesions. MRI can also distinguish active from chronic disease in certain pathologies and aids in selecting appropriate medical management. MRI may thus serve as a diagnostic tool and help in guiding therapeutic strategies and posttreatment follow-up.

Synthesis and Antioxidant Studies of Co(II), Ni(II) and Zn(II) Metal Complexes of 6-Pyridyl-5, 6-Dihydrobenzo[4,5]-Imidao[1,2-C] Quinazoline (N-N) Derivatives

The major class of organic molecules synthesis involved by the various atoms in their molecules, and they are joined in rings containing at least one atom in any synthesized compound of an element other than that of carbon atom (C). The current study aimed to synthesize the heterocyclic compound as one of the derivative N-heterocycle (I) using various complex materials and to determine their biological property in in vitro antioxidant study. Synthesis and antioxidant activities of novel Co(II), Ni(II) and Zn(II) Metal Complexes of 6-Pyridyl-5,6-Dihydrobenzo[4,5]- Imidao[1,2-C] Quinazoline (N-N) derivatives were undertaken employing a convenient and easily accessible procedure. The structures of all the synthesized compounds were confirmed with elemental analysis, IR, C13 NMR and H1NMR to know the probable structure of the molecules by stereochemistry. The synthesized five compounds were screened for in vitro antioxidant activity by 2, 2-Diphenyl-1-picrylhydrazyl (DPPH) method. In Antioxidant studies, compound C-2 exhibited maximum inhibition (77%) at 250μg/ml concentration showing satisfactory DPPH free radical scavenging potential with the IC50 concentration at 33.61μg/ml compared to the standard drug, ascorbic acid with 6ug/ml used for the study and other compounds were also exhibited minimum antioxidant property.

Using DP4+ probability for structure elucidation of sesquiterpenic lactones: The case of (−)‐Istanbulin A

AbstractTheoretical calculations have become a crucial support for experimental data when it comes to confirming and/or rejecting molecular structure. Quantum calculations have therefore become essential for other research fields, such as total synthesis of natural products or the study of their mechanisms of action, among others. In this communication, four different parameters are used for the confirmation of the structure of (−)‐Istanbulin A, testing the experimental NMR data against eight possible stereoisomers. (−)‐Istanbulin A is a natural product (an eremophilane) extracted from the aerial parts of Senecio filaginoides DC (an endemic plant from Patagonia Argentina) that has proven successful as antibacterial and antifungal agent. The structures of the eight possible stereoisomers were optimized by means of DFT calculations (B3LYP/6‐311+G[d,p] in vacuum), and then their isotropic shielding tensors were obtained using GIAO‐B3LYP/6‐31+G(d,p) method in chloroform. Isotropic shielding values of 1H and 13C were converted into chemical shifts by subtraction of TMS analog values. The eight sets of calculated data were compared with the spectroscopic chemical shifts in order to find the most probable structure. This was made by means of the parameters R2 (correlation coefficient), MAE (mean absolute error), CMAE (corrected mean absolute error), and DP4+ probability. While R2, MAE, and CMAE afford uncertain results which do not permit confirmation of the molecular structure, DP4+ predicts the isomer of configuration (4S,5R,8R,10S) with more than 99% probability. These results open the possibility of applying DP4+ method for confirming the relative configuration of other istanbulins (and probably other eremophilanes).

New divalent metal ion complexes with 1,8-diaminonapthalene-2-thione: Synthesis, Spectroscopic, anti-bacterial and anticancer activity studies

Treatment of two molar equivalents of 1,8-diaminonaphthalene-2-thione with one molar equivalent of the metal's(II) salt (Pd, Pt, Hg, Cd, Zn) afforded both neutral thione complexes and thionate derived complexes. The prepared ligand and its complexes (1-8) were characterized via different spectroscopic technics including: FT-IR, 1H, 13C-NMR, and mass spectroscopy. The spectroscopic data analysis suggested that these compounds adopt different structural geometries. For instance, Pd(II) and Pt(II) complexes show square planar geometry. Whereas, thione complexes of Hg(II), Zn(II), and Cd(II) showed probable tetrahedral structure. However, thionate derived complexes of Hg, and Ph-Hg are expected to be linear. The thionato-Cd(II) complex show bidentate chelating mode through its N and S donor atoms. Furthermore, the newly prepared complexes exhibit nano-structural characteristics, which were measured by SEM and X-Ray diffraction of the powder. SEM data showed that complexes from (3, 5) and (8) gave irregular nano-structure, nano-rod structure, and nano-sphere structural pattern respectively. On the other hand, Complexes (1) and (2) were tested against MCF-7 (breast) and LoVo (colon) cancer cells using MTT assay. It was found that the palladium complex showed a promising antiproliferative activity against colon (LoVo) and breast (MCF-7) cancer cells with IC50 values 21.13 and 22.25 µM respectively. In addition the anti-bacterial activity was study against two different pathogenic bacteria, and the Pd(II) complex displayed highest activity compared with other complexes.