2D Fingerprint Research Articles

Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione as a Potential COX Inhibitor.

Employing a synergistic combination of theoretical density functional theory (DFT) and experimental techniques, we conducted a comprehensive analysis elucidating the structural and pharmacological attributes of 5-(adamantan-1-yl)-4-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (5A4BT) as a potent COX inhibitor. The X-ray crystallographic data of 5A4BT showed the pivotal role played by weak interactions, notably π-π and C-H-π interactions, alongside hydrogen bonding, in orchestrating the intricate supramolecular architectures within the crystalline lattice. A quantitative analysis of the arrangement of the crystal structure, as well as both inter- and intramolecular interactions, was conducted using Hirshfeld surfaces and 2D fingerprint plots. Additionally, a comprehensive examination of the IR spectra was undertaken, employing both experimental methods and theoretical DFT techniques, to elucidate the vibrational characteristics of the compound. The strength of intermolecular N-H···S hydrogen bonding and charge transfer within the system was assessed through natural bonding orbital analysis. Moreover, Bader's atoms in molecules theory was employed to estimate the strength of intermolecular hydrogen bonds, revealing strong interactions within the 5A4BT dimer. The title compound exhibited binding affinities of -6.4 and -6.5 kcal/mol for COX1 (PDB 3KK6) and COX2 (1CX2) target proteins, respectively. For the first time, predictions regarding ADMET properties, drug-likeness, and toxicity, including favorable bioavailability, along with 100 ns molecular dynamics simulations, binding free energy, and energy decomposition per residue in the binding cavity of the protein from molecular mechanics generalized born surface area approach, collectively indicate the potential of 5A4BT as a nonselective COX inhibitor.

Novel Salts of Heterocyclic Polyamines and 5-Sulfosalicylic Acid: Synthesis, Crystal Structure, and Hierarchical Supramolecular Interactions

A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules.

A comprehensive study on the intermolecular interactions and energy frameworks exist in crystal structures of Form-I, Form-II and Form-III polymorphs of Ethyl maltol

The present study serves as a comprehensive investigation into the molecular crystal structures of three polymorphic forms of ethyl maltol. Crystal structures of the polymorphs grown via slow evaporation and quench cooling crystallization processes were determined through single crystal X-ray diffraction (SCXRD) analysis. Through the utilization of SCXRD data CIF file as an input, we explored the nature and strength of intermolecular interactions, atom pair close contacts, interaction types, 2D fingerprint plots, surface characteristics and percentage of voids present within each polymorph of ethyl maltol. The comparative analysis involves the application of advanced methods, such as Hirshfeld surface analysis and 3D-energy frameworks using Crystal Explorer 17.5. In a supramolecular organization, intermolecular interaction between the carbonyl and hydroxyl groups is a collective structural motif employed among the three polymorphs. However the three polymorphs share common structural features, but the conformations within the crystal packing of each form are different from each other. Shape Index and Curvedness surfaces reveal π stacking interactions with varying properties on differing sides of the molecular moieties between the polymorph. Fingerprint analysis emphasizes that (H…H) is the predominant interaction whereas (O…H) and (H…O) interactions contribute more towards the generation of H-bond interactions in the structure of ethyl maltol polymorphs. The crystal structures of all the three ethyl maltol polymorphs stabilized by various intermolecular contacts within the Hirshfeld surface area was comparable. The interaction energy and the 3D-energy frameworks offer a visualization of the crystal packing topology, enhancing our understanding of the three-dimensional arrangement of molecules and their structural stability. The resulting overall average total energy values for Form-I, Form-II and Form-III polymorphs of ethyl maltol are -56.3 kJ /mol, -74 kJ /mol and -80.45 kJ /mol respectively which reveals that all the three polymorphs show a significant difference in their total energies and reveals further that Form-III polymorph of ethyl maltol is the most stable one while Form-I is the least stable and Form-II is metastable relatively. Moreover, the dispersion energy framework is predominant over the electrostatic energy framework. The void analysis reveals the percentage of volume occupied by the voids present in the unit cell of Form-I, Form-II, and Form-III polymorphs of ethyl maltol are found to be 7.20%, 6.55 %, and 9.43% respectively.

Barbituric acid‐derived azo dye metal complexes: Synthesis, characterization, DFT, and antimicrobial analysis

Two novel metal complexes, C1 and C2, were synthesized through the reaction of an azo dye ligand, obtained by coupling 4‐chloroaniline with 1,3‐dimethyl barbituric acid. The structure of the ligand was confirmed using Fourier‐transform infrared spectroscopy (FTIR) and Nuclear magnetic resonance (NMR). UV–Vis spectroscopy was employed to assess the ligand's sensing ability toward six different metal ions. Comprehensive characterization of the synthesized metal complexes was conducted using elemental analysis, X‐ray photoelectron spectroscopy (XPS), thermogravimetric analysis–difference thermogravimetry (TGA‐DTG), FTIR, UV–Vis spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, and single‐crystal X‐ray diffraction (SC‐XRD). X‐ray analysis revealed octahedral coordination geometry with a 2:1 ligand‐to‐metal ratio and dimethylformamide (DMF) coordination with the metal atom in both complexes. Hirshfeld analysis and 2D fingerprint plots were employed to investigate supramolecular and intermolecular interactions within the crystal system. Density functional theory (DFT/B3LYP) calculations were utilized to compute energy gaps and other important theoretical features. Sensing experiments with tetrabutylammonium fluoride (TBAF) were conducted at a concentration of 1 × 10−5 M. Furthermore, the bioactivity of the synthesized metal complexes and ligand L was evaluated through molecular docking studies against Protein Data Bank (PDB IDs) 4XUY (Staphylococcus aureus) and 3BQW (Aspergillus niger). Also, antimicrobial activity was assessed using the agar well diffusion technique, revealing that complexes C1 and C2 exhibited enhanced antimicrobial activities against the tested organisms compared to the parent azo dye ligand. The computational and experimental bioactivity data are in good agreement with each other.

A drug–drug cocrystal strategy to regulate stability and solubility: A case study of temozolomide/caffeic acid

Temozolomide (TMZ) is a common clinical drug widely used to treat glioblastoma multiforme and gradual astrocytoma. Despite its widespread use in cancer treatment, issues remain with the solubility and stability of TMZ, which can be addressed by synthesizing novel pharmaceutical cocrystals. This study sought to enhance the physiochemical properties of TMZ. To this end, a pioneering pharmaceutical cocrystal of TMZ and caffeic acid (CAF), 2TMZ–CAF·0·5H2O (2:1:0.5) was synthesized and characterized using a solution method. The cocrystal structure was analyzed by molecular surface electrostatic potential (MESP), Hirshfeld surface analysis, and 2D fingerprinting. They were further characterized by single crystal X-ray diffraction, power X-ray diffraction, proton nuclear magnetic resonance, thermogravimetry-differential scanning calorimetry, dynamic vapor sorption, and Fourier transform infrared spectroscopy. Furthermore, the hygroscopicity, stability, and solubility of the TMZ–CAF cocrystal were investigated to evaluate their pharmaceutical applicability. In the asymmetric unit of the novel synthesized cocrystal, two complementary molecules of TMZ and CAF were found, forming planar hydrogen bonding pairs such as O–H···O, N–H···O, and O–H···N. Moreover, the cocrystals exhibited excellent stability compared to TMZ alone and regulated solubility during accelerated stabilization and dissolution processes. Hence, the cocrystals boast characteristics that can circumvent the rapid release of TMZ. In conclusion, the newly synthesized 2TMZ–CAF·0·5H2O cocrystals demonstrate enhanced physiochemical properties, including improved stability and solubility, compared to pure TMZ. This suggests potential utility in drug delivery systems. Additionally, the findings underscore the growing importance of pharmaceutical cocrystals in drug development, with implications for advancing cancer treatment and drug formulation strategies.

Experimental study, theoretical calculations, investigation on the molecular docking, spectroscopic insights and antimicrobial appraisal of a new Co(II) complex

The new bis(1–4(chlorophenyl)piperazinium) tetraisothiocyanatecobaltate(II) crystal was prepared by slow evaporation method, and structurally characterized by single crystal X-ray diffraction analysis. The anhydrous compound (C10H14N2Cl)2 [Co(NCS)4] crystallized in the space group (P1¯, Z = 2), its structure consisted of NH2+ groups and inorganic anions, which are linked via NH…S hydrogen bonds to form anionic layer’s parallel to (a,b) plane. The organic cations are trapped between anionic layers to form a three-dimensional network structure. The inter-contacts in the crystal packing were envisioned quantitatively using Hirshfeld surface method by 2D fingerprint plots. The vibrational properties were discussed experimentally by means of IR spectroscopy. Electronic and computational features are examined by quantum chemical studies. The antimicrobial effects were surveyed in vitro against clinical bacterial strains. Molecular docking investigation divulged significant interactions and binding affinities into active sites. From these results, the Co(II) complex displayed considerable biological activity against Human Immunodeficiency Virus (HIV) II Protease.

Topological indices & Hirshfeld pseudo-surfaces synergy to understand the radiation attenuation in materials: Case of study spinel mineral crystals

The present work deals with the radiation attenuation characteristics of spinel minerals, a unique class of minerals with diverse crystalline structures and chemical compositions. We analyze the MAC and LAC in various photon energy spectrum using XCOM and Phys-X software tools. In addition to traditional methods, we employ topological indices (TIs) and Hirshfeld pseudo-surfaces (HPSs) to explore the atomic interactions and electron density distributions within these minerals to pinpointed their effects on the on these γ-radiation attenuation coefficients. Our findings reveal that MAC values decrease with increasing photon energy, a trend observed across all studied spinel minerals. The use of the HPSs provides visual insights into electron density distributions and intermolecular interactions mastered by 2D fingerprints which are correlated with the γ-attenuation of these spinels crystal. Linear regression correlations between TIs and MAC, LAC values demonstrate strong relationships, with the first Zagreb coindex and the Forgotten Index (F-index) emerging as reliable predictors of γ-rays radiations shield properties.

[Ti{η5-1-(SiMe3)-3-(R)-C9H5}Cl2(OEt)] half-sandwich complexes: Synthesis, solid-state structure, hirshfeld surface analysis and theoretical studies

Indenyl-titanium trichloride complexes of type [Ti{η5-1-(SiMe3)-3-(R)-C9H5}Cl3] (R = SiMe3 (3a); R = tBu (3b)) were obtained by treatment of Li[1-(SiMe3)-3-(R)-C9H5] (R = SiMe3 (1a); R = tBu (1b)) with titanium tetrachloride (2) in a 1:1 molar ratio in the presence of isopropanol and SOCl2. Compounds [Ti{η5-1-(SiMe3)-3-(R)-C9H5}Cl2(OEt)] (R = SiMe3 (4a); R = tBu (4b)) are accessible by reacting 1a,b (R = SiMe3 (1a); R = tBu (1b)) with TiCl4 (2) in the presence of ethanol and SOCl2, or when 3a,b were treated with equimolar amounts of EtOH in refluxing benzene. Spectroscopic methods and single crystal X-ray diffraction analysis confirmed the piano-stool geometry of 3a and 4b in the solid state. Hirshfeld surface analysis using 2D fingerprint plots of 3a and 4b were conducted to elaborate non-covalent, intermolecular interactions existing in the solid state, which accounted for the strengthening of the crystal lattice. The molecular structures of the 3 and 4 were further investigated by quantum-chemical calculations. The geometries of the compounds were optimized at the B3LYP/6-31G(d)+LANL2DZ level of theory, and their related molecular parameters including frontier orbital energy gap and molecular electrostatic surface potential have also been calculated to better understand their properties.

Crystal structures, Hirshfeld surface analysis, thermogravimetric, and spectroscopic properties of three Zn(Ⅱ) complexes bridged by 4,4′-bipy with organic sulfonate anions as counterions

Three Zn(Ⅱ) sulfonate compounds: {[Zn3(Ac)4(4,4′-bipy)4]·2(3-pySO3)·H2O}n (1), {[Zn(4,4′-bipy)(H2O)4]·2(Me-phSO3)}n (2), and {[Zn(4,4′-bipy)(H2O)4]·2(NH2-phSO3)}n (3), were synthesized through solvent diffusion method at room temperature (3-pySO3H = Pyridine-3-Sulfonic acid; Me-phSO3H = P-Toluene Sulfonic acid; NH2-phSO3H = Sulfanilic acid). Single-crystal X-ray diffractions reveal that the crystal structure of compound 1 contains a 2D cationic layer with pseudo-square grid motifs formed by trinuclear Zn(II) units which connected by 4,4′-bipy ligands. Water molecule forms hydrogen bonds with free 3-PySO3− anions which are located in the voids of the cationic grids. Compounds 2 and 3 show isostructural 1D [Zn(4,4′-bipy)(H2O)4]2+ chains with sulfonate anions connected to the chain via hydrogen bonding. The weak interactions in the structures of the three compounds have been assessed using Hirshfeld surface analyses and 2D fingerprint plots. The Hirshfeld surface shows that the most important contributions for the crystal packing are from H···H and H··O/O··H interactions, which indicate dominant van der Waals interactions. In addition, the compounds were investigated by powder X-ray diffraction (PXRD), elemental analyses, UV–vis, FT-IR, solid-state fluorescence spectroscopy, and thermal analyses (TG-DSC).

Toward Synthetic Physical Fingerprint Targets.

Biometric fingerprint identification hinges on the reliability of its sensors; however, calibrating and standardizing these sensors poses significant challenges, particularly in regards to repeatability and data diversity. To tackle these issues, we propose methodologies for fabricating synthetic 3D fingerprint targets, or phantoms, that closely emulate real human fingerprints. These phantoms enable the precise evaluation and validation of fingerprint sensors under controlled and repeatable conditions. Our research employs laser engraving, 3D printing, and CNC machining techniques, utilizing different materials. We assess the phantoms' fidelity to synthetic fingerprint patterns, intra-class variability, and interoperability across different manufacturing methods. The findings demonstrate that a combination of laser engraving or CNC machining with silicone casting produces finger-like phantoms with high accuracy and consistency for rolled fingerprint recordings. For slap recordings, direct laser engraving of flat silicone targets excels, and in the contactless fingerprint sensor setting, 3D printing and silicone filling provide the most favorable attributes. Our work enables a comprehensive, method-independent comparison of various fabrication methodologies, offering a unique perspective on the strengths and weaknesses of each approach. This facilitates a broader understanding of fingerprint recognition system validation and performance assessment.

Structural elucidation and various computational studies for quantitative investigation of intermolecular interactions in pyridine-2,6-dicarboxylic acid and its di-hydrate

Crystals of pyridine-2,6-dicarboxylic acid (1) have been structurally characterized through single-crystal X-ray diffraction analysis and compared with pyridine-2,6-dicarboxylic acid dihydrate ((2) retrieved from CSD), and explore the solid-state networks. In the solid state, compound (1) exhibits both hydrogen bonding and π···π interactions, while the supramolecular network of compound (2) is stabilized only by hydrogen bonding interactions. The non-covalent interactions are characterized by various computational studies such as Hirshfeld surface analysis, Bader's ‘Atoms in Molecules’ (AIM) theory, and ‘Non-covalent interaction’ (NCI) plot analysis. Hirshfeld surfaces and corresponding 2D fingerprint plots reveal the contribution of non-covalent interactions involved in the structure. Lattice energy framework calculations also are carried out for both compounds. The topological parameters of the AIM analysis suggest the ‘closed-shell’ nature of the non-covalent interactions. Further, NCI plots and scatter graphs (RDG vs sign (λ2)ρ) characterize non-covalent interactions with a color scheme.

Synthesis, Characterisation, Hirshfeld Surface Analysis, Magnetic Susceptibility, DFT Calculations, pkCSM Profile, and Biological Activities of Novel Mono‐, Di‐, and Multinuclear Cobalt (II) Complexes

AbstractThis study explores the synthesis and diverse properties of newly synthesised water‐soluble cobalt (II) complexes (1–3). Analysis of the complexes through various methods, including Hirshfeld surface analysis, reveals distinctive intermolecular interactions, particularly robust H‐bonding contributions to crystal packing. 2D fingerprint plots provide quantitative insights into supramolecular interactions, while TGA‐DSC analysis elucidates multi‐step decomposition processes, mainly involving organic moieties. FT‐IR and SCXRD confirm the structures of the complexes. Magnetic susceptibility measurements show paramagnetic behaviour in all complexes. FMO calculations expose HOMO‐LUMO gaps and charge transfer processes, with NBO analysis emphasizing the significance of chloride, nitrogen, and oxygen atoms in coordination. In addition, pkCSM profile was carried out. The biological properties of the complexes reveal potent antibacterial activity for 2 and 3 against Gram‐positive and Gram‐negative bacteria. Despite lower antibacterial efficacy compared to standard antibiotics, their water solubility suggests potential human pharmacological applications. In terms of anti‐inflammatory activity, all three complexes exhibit concentration‐dependent prevention of ovalbumin denaturation, with 2 being the most effective. Compound 3, despite having seven carboxyl groups, exhibits the weakest anti‐inflammatory effect, potentially attributed to complex formation obscuring these groups. Furthermore, all complexes display antioxidant activities; 1 and 2 are greater than BHT in the ferric thiocyanate assay.

Exploring the formation and diversity of secnidazole cocrystals

This study investigates the cocrystallization of secnidazole (SNZ), a potent antimicrobial drug, with several coformers, overcoming the inherent stability challenges posed by its hemihydrate form to produce novel solid states. We successfully synthesized and characterized three novel cocrystals with carvacrol (CAR), fumaric acid (FMA), and 3,5-dinitrobenzoic acid (DNZ), employing synchrotron single crystal analysis to elucidate their structures. The application of Hirshfeld surface and 2D fingerprint plots further enriched our understanding of the unique packing arrangements within these cocrystals. Moreover, preliminary powder X-ray diffraction (PXRD) patterns hinted at the emergence of additional novel solid forms with salicylic acid (SLC), oxalic acid (OXA), succinic acid (SUC), citric acid (CTR), and thymol (THY). Supported by literature and a thorough analysis of molecular interactions, we propose the existence of pharmaceutical cocrystals among these newly identified solid forms. Our findings not only augment the repertoire of SNZ based pharmaceuticals but also accentuates the strategic utilization of supramolecular synthons, offering significant advancements in the understanding of novel solid form formation, and the critical role of hydrogen bonding in these processes.

Deep learning-powered multimodal biometric authentication: integrating dynamic signatures and facial data for enhanced online security

The significant increase in online activities in the wake of recent global events has underlined the importance of biometric person authentication on digital platforms. Although many biometric devices may be used for precise biometric authentication, acquiring the necessary technology, such as 3D sensors or fingerprint scanners, can be prohibitively expensive and logistically challenging. Addressing the demands of online environments, where access to specialized hardware is limited, this paper introduces an innovative approach. In this work, by fusing static and dynamic signature data with facial data captured through regular computer cameras, a dataset of 1750 samples from 25 individuals is constructed. Deep learning models, including convolutional neural networks (CNN), long short-term memory (LSTM), gated recurrent unit (GRU), and temporal convolutional networks (TCN), are employed to craft a robust multi-classification model. This integration of various deep learning algorithms has demonstrated remarkable performance enhancements in biometric authentication. This research also underscores the potential of merging dynamic and static biometric features, derived from readily available sources, to yield a high-performance recognition framework. As online interactions continue to expand, the combination of various biometric modalities holds potential for enhancing the security and usability of virtual environments.

Intermolecular Forces Regulating the Phase-Transition Temperatures in Organic-Inorganic Hybrid Materials.

Organic-inorganic hybrid phase-transition materials have attracted widespread attention in energy storage and sensor applications due to their structural adaptability and facile synthesis. However, increasing the phase-transition temperature (Tc) effectively remains a formidable challenge. In this study, we employed a strategy to regulate intermolecular interactions (different types of hydrogen bonds and other weak interactions), utilizing bismuth chloride as an inorganic framework and azetidine, 3,3-difluoro azetidine, and 3-carboxyl azetidine as organic components to synthesize three compounds with different Tc values: [C3H8N]2BiCl5 (1, 234 K), [C3H6NF2]3BiCl6 (2, 256 K), and [C4H8O2N]3BiCl6 (3, 350 K). 1 is a one-dimensional chain structure and 2 and 3 are zero-dimensional structures. Analysis of the crystal structure and the Hirshfeld surface and 2D fingerprints further suggests that the intermolecular forces are efficiently modulated. These findings emphasize the efficacy of our strategy in enhancing Tc and may facilitate further research in this area.

Inferring molecular inhibition potency with AlphaFold predicted structures

Even though in silico drug ligand-based methods have been successful in predicting interactions with known target proteins, they struggle with new, unassessed targets. To address this challenge, we propose an approach that integrates structural data from AlphaFold 2 predicted protein structures into machine learning models. Our method extracts 3D structural protein fingerprints and combines them with ligand structural data to train a single machine learning model. This model captures the relationship between ligand properties and the unique structural features of various target proteins, enabling predictions for never before tested molecules and protein targets. To assess our model, we used a dataset of 144 Human G-protein Coupled Receptors (GPCRs) with over 140,000 measured inhibition constants (Ki) values. Results strongly suggest that our approach performs as well as state-of-the-art ligand-based methods. In a second modeling approach that used 129 targets for training and a separate test set of 15 different protein targets, our model correctly predicted interactions for 73% of targets, with explained variances exceeding 0.50 in 22% of cases. Our findings further verified that the usage of experimentally determined protein structures produced models that were statistically indistinct from the Alphafold synthetic structures. This study presents a proteo-chemometric drug screening approach that uses a simple and scalable method for extracting protein structural information for usage in machine learning models capable of predicting protein-molecule interactions even for orphan targets.

Synthesis, Crystal Structure, and Analysis of Hirshfeld Surface of Hexa (4‐Aminopyridine) Triscopper(II) Carbonate Trihydrate

AbstractSynthesized crystal of Hexa (4‐aminopyridine) triscopper(II) carbonate trihydrate with the chemical formula C33 H42 Cu3 N12 O12. Molecular structure of synthesized compound determined by single crystal X‐ray diffraction (SCXRD) of Hexa (4‐aminopyridine) triscopper(II) carbonate trihydrate. The 4‐aminopyridine molecular is bonded with copper atoms via the aromatic ring's nitrogen atoms (Cu‐N). The analysis of the Hirshfeld surface is essential to the crystal packing process because of the intermolecular interactions. Intermolecular interactions of hydrogen bonds are revealed through Hirshfeld surface analysis viewed by 3D and 2D fingerprint plots. A novel organic‐inorganic hybrid crystal is Hexa (4‐aminopyridine) triscopper(II) carbonate trihydrate determined, and their study of this crystal reveals various intermolecular interactions responsible for crystal stability.

Ordering self-assembly structures via N[sbnd]H⋯S and Br⋯S interactions in (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide : Insights from crystallographic and computational study

In this research paper, the compound (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide (NC2) was synthesized and characterized by spectroscopic techniques and crystal structure was elucidated using single crystal X-ray diffraction method. The Hirshfeld surface analysis revealed the relative contributions of different intermolecular interactions to crystal packing, while the 2D fingerprint plots provided a visual representation of the intermolecular interactions via the surface area corresponding to each type of interaction. The findings revealed that the crystal packing of the molecule is mostly determined by H…H, C-Br…S and NH…S interactions. We investigated the structural and electronic properties of the compound NC2 using density functional theory (DFT). The optimized geometry, total energy, HOMO-LUMO gap, and vibrational spectra were calculated at the ωB97X/6–311+G(d,p) level of theory. The calculated results showed that the molecule has a stable geometry with a trans-conformation. The HOMO-LUMO gap of 3.813 eV indicates that the molecule has moderate stability. The nature of noncovalent interactions are investigated using the methods reduced density gradient (RDG) and topology analysis like quantum theory of atoms in molecules (QTAIM) proposed by Bader et al. The compound NC2 is found to adhere to the Lipinski's rule of five and exhibit good pharmacokinetic properties.

Synthesis, structure determination, molecular interaction, optical, thermal and anticancer activity studies, pharmacokinetic evaluation, and in-silico analysis of monocarbonyl curcumin derivative: An approach to drug discovery

Overseeing the diverse pharmacological traits of curcumin, a novel monocarbonyl based curcumin derivative (1-(4-ethylbenzoyl)-3, 5-bis ((E)-4-methoxybenzylidene) piperidin-4-one) [EMBP] was synthesized by Claisen-Schmidt condensation and Schotten-Baumann reaction procedures, and diffraction quality crystal was obtained by slow evaporation method. Geometrical parameters were calculated for the grown crystal by using the SCXRD technique. The non-covalent interactions like CH∙∙∙π, π∙∙∙π were visualized by Hirshfeld surfaces analysis. The contribution of various interactions towards the total Hirshfeld surface has been quantified by 2D fingerprint plot. The synthesized material is characterized for various optical and spectral properties through NMR, FT-Raman, FT-IR, UV–Vis, and PL spectra. The thermal stability and melting point of the material have been examined by TG/DTA analysis. The cytotoxic effect on the normal cell line HEK-293 was evaluated, and found that the compound is highly toxic. Anticancer activity on MCF-7 cell line of the compound was assessed and found to exhibit exceptional efficacy against cancerous cells. Results of molecular docking studies and evaluated ADMET properties clearly demonstrate that the synthesized material can be proposed as a promising medication for treating breast cancer but after an extensive biological and pharmaceutical research.

Synthesis of 2-amino-5-methylpyridinium tetrachloridocadmate(II) (C6H9N2)2[CdCl4]: Structure, DFT-calculated descriptors and molecular docking study

In this research paper, (C6H9N2)2[CdCl4], was effectively synthesized using the slow solvent evaporation procedure. Single crystal X-ray diffraction (scXRD) analysis revealed that the compound crystallizes in the triclinic system, specifically in the space group P1¯. Powder XRD (PXRD) of the bulk material showed some minor impurities. The atomic arrangement of the title structure comprises discrete tetrahedral groups [CdCl4]2− linked to the organic entities through weak N(C)H…Cl hydrogen bonds. Solid-state contacts were further studied through Hirshfeld surface analyses, complemented by 2D fingerprint plots. Computational results, obtained using the B3LYP tool with 6-311++G(d,p) + LANL2DZ mixed basis set, demonstrated consistent geometrical, vibrational, and electronic features to the experimental data. Non-covalent interactions were explored in depth using Atoms-In-Molecule (AIM) and Reduced Density Gradient (RDG) analyses. Thermogravimetry (TG) and Differential Scanning Calorimetry (DSC) analyses showed melting at 378 K and decomposition at around 540 K. Furthermore, the inhibition activity of the examined compound was explored in-silico through molecular docking studies targeting the inducible Nitric Oxide Synthase (iNOS) enzymes.