Highly sensitive SERS detection of melamine based on 3D Ag@porous silicon photonic crystal.

The stability, reproducibility and engineering of SERS substrate faces a great challenge in melamine SERS assay. In this work, a simple, highly sensitive, stable and cost-efficient SERS detection platform for melamine was established based on its Raman fingerprints spectrum. The Ag@ porous silicon photonic crystal (Ag@PPC) was prepared as the 3D SERS substrate by electrochemical etching and magnetron sputter technology. The main influence factors for the preparation of SERS substrate were investigated in detail. The analytical enhancement factor of the 3D SERS substrate can reach to 2.6 × 108. The 3D SERS detection platform showed a wide linear detection range of 10-4∼10 mg L-1 and a low limit of detection of 0.1 µg L-1 for melamine. Moreover, such detection platform showed good stability, high reproducibility and high recovery rates for melamine. The 3D Ag@PPC SERS substrate can be easily prepared and engineered, displaying a great potential application in food safety field.

Texture of cooked germinated brown rice subjected to freeze-thaw treatment and its improvement by magnetic field treatment.

This study aimed to investigate the textural changes of cooked germinated brown rice (GBR) during freeze-thaw treatment and propose a strategy for enhancing its texture using magnetic field (MF). Seven freeze-thaw cycles exhibited more pronounced effects compared to 7 days of freezing, resulting in increases in GBR hardness by 85.59 %-164.36 % and decreases in stickiness by 10.34 %-43.55 %. Water loss, structural damage of GBR flour, and starch retrogradation contributed to the deterioration of texture. MF mitigated these effects by inhibiting the transformation of bound water into free water, reducing water loss by 0.39 %-0.57 %, and shortening the phase transition period by 2.0-21.5 min, thereby diminishing structural damage to GBR flour and hindering starch retrogradation. Following MF treatment (5 mT), GBR hardness decreased by 21.00 %, while stickiness increased by 45.71 %. This study elucidates the mechanisms through which MF enhances the texture, offering theoretical insights for the industrial production of high-quality frozen rice products.

Structural Basis for Evasion of New SARS-CoV-2 Variants from the Potent Virus-Neutralizing Nanobody Targeting the S-Protein Receptor-Binding Domain.

COVID-19 has caused millions of deaths and many times more infections worldwide, emphasizing the unpreparedness of the global health system in the face of new infections and the key role for vaccines and therapeutics, including virus-neutralizing antibodies, in prevention and containment of the disease. Continuous evolution of the SARS-CoV-2 coronavirus has been causing its new variants to evade the action of the immune system, which highlighted the importance of detailed knowledge of the epitopes of already selected potent virus-neutralizing antibodies. A single-chain antibody ("nanobody") targeting the SARS-CoV-2 receptor-binding domain (RBD), clone P2C5, had exhibited robust virus-neutralizing activity against all SARS-CoV-2 variants and, being a major component of the anti-COVID-19 formulation "GamCoviMab", had successfully passed Phase I of clinical trials. However, after the emergence of the Delta and XBB variants, a decrease in the neutralizing activity of this nanobody was observed. Here we report on the successful crystal structure determination of the RBD:P2C5 complex at 3.1 Å, which revealed the intricate protein-protein interface, sterically occluding full ACE2 receptor binding by the P2C5-neutralized RBD. Moreover, the structure revealed the developed RBD:P2C5 interface centered around residues Leu452 and Phe490, thereby explaining the evasion of the Delta or Omicron XBB, but not Omicron B.1.1.529 variant, as a result of the single L452R or F490S mutations, respectively, from the action of P2C5. The structure obtained is expected to foster nanobody engineering in order to rescue neutralization activity and will facilitate epitope mapping for other neutralizing nanobodies by competition assays.

Defining physicochemical properties of urinary proteins that determine their inhibitory activities against calcium oxalate kidney stone formation.

We have recently reported a set of urinary proteins that inhibited calcium oxalate (CaOx) stone development. However, physicochemical properties that determine their inhibitory activities remained unknown. Herein, human urinary proteins were chromatographically fractionated into 15 fractions and subjected to various CaOx crystal assays and identification by nanoLC-ESI-Qq-TOF MS/MS. Their physicochemical properties and crystal inhibitory activities were subjected to Pearson correlation analysis. The data showed that almost all urinary protein fractions had crystal inhibitory activities. Up to 128 proteins were identified from each fraction. Crystallization inhibitory activity correlated with percentages of Ca2+-binding proteins, stable proteins, polar amino acids, alpha helix, beta turn, and random coil, but inversely correlated with number of Ox2--binding motifs/protein and percentage of unstable proteins. Crystal aggregation inhibitory activity correlated with percentage of stable proteins but inversely correlated with percentage of unstable proteins. Crystal adhesion inhibitory activity correlated with percentage of stable proteins and GRAVY, but inversely correlated with pI, instability index and percentages of unstable proteins and positively charged amino acids. However, there was no correlation between crystal growth inhibitory activity and any physicochemical properties. In summary, some physicochemical properties of urinary proteins can determine and may be able to predict their CaOx stone inhibitory activities.

Compounds Designs of CK2α Inhibitors Derived from Virtual Screening Hit Compounds by Computational Chemistry with Crystallography.

Protein kinase CK2 type α (CK2α) inhibitors are expected to be a new anticancer drug and a treatment for nephritis. Virtual screening for CK2α inhibitors has been conducted and active compounds with various scaffolds have been obtained. Research on compound optimization is currently in progress for some of them with the aim of improving their activity. This process involves the combination of various computational chemistry methods and crystal analyses. In this review, case studies of structure-based compound designs that have efficiently improved the activity of screening hit compounds, including compounds with a thiadiazole ring and a purine scaffold, are introduced.

Enhanced Interfacial Modification by Ordered Discotic Liquid Crystals for Thermotolerance Perovskite Solar Cells.

Traditionally used phenylethylamine iodide (PEAI) and its derivatives, such as ortho-fluorine o-F-PEAI, in interfacial modification, are beneficial for perovskite solar cell (PSC) efficiency but vulnerable to heat stability above 85 °C due to ion migration. To address this issue, we propose a composite interface modification layer incorporating the discotic liquid crystal 2,3,6,7,10,11-hexa(pentoxy)triphenylene (HAT5) into o-F-PEAI. The triphenyl core in HAT5 promotes π-π stacking self-assembly and enhances its interaction with o-F-PEAI, forming an oriented columnar phase that improves hole extraction along the one-dimensional direction. HAT5 repairs structural defects in the interfacial layer and retains the layered structure to inhibit ion migration after annealing. Ultimately, our approach increases the efficiency of solar cells from 23.36% to 25.02%. The thermal stability of the devices retains 80.1% of their initial efficiency after aging at 85 °C for 1008 hours without encapsulation. Moreover, the optimized PSCs maintained their initial efficiency of 82.4% after aging under one sunlight exposure for 1008 hours. This study provides a novel strategy using composite materials for interface modification to enhance the thermal and light stability of semiconductor devices.

K0.72Na1.71Ca5.79Si6O19 - the first oligosilicate based on [Si6O19]-hexamers and its stability compared to cyclosilicates.

Synthesis experiments were conducted in the quaternary system K2O-Na2O-CaO-SiO2, resulting in the formation of a previously unknown compound with the composition K0.72Na1.71Ca5.79Si6O19. Single crystals of sufficient size and quality were recovered from a starting mixture with a K2O:Na2O:CaO:SiO2 molar ratio of 1.5:0.5:2:3. The mixture was confined in a closed platinum tube and slowly cooled from 1150°C at a rate of 0.1°C min-1 to 700°C before being finally quenched in air. The structure has tetragonal symmetry and belongs to space group P4122 (No. 91), with a = 7.3659 (2), c = 32.2318 (18) Å, V = 1748.78 (12) Å3, and Z = 4. The silicate anion consists of highly puckered, unbranched six-membered oligomers with the composition [Si6O19] and point group symmetry 2 (C2). Although several thousands of natural and synthetic oxosilicates have been structurally characterized, this compound is the first representative of a catena-hexasilicate anion, to the best of our knowledge. Structural investigations were completed using Raman spectroscopy. The spectroscopic data was interpreted and the bands were assigned to certain vibrational species with the support of density functional theory at the HSEsol level of theory. To determine the stability properties of the novel oligosilicate compared to those of the chemically and structurally similar cyclosilicate combeite, we calculated the electronegativity of the respective structures using the electronegativity equalization method. The results showed that the molecular electronegativity of the cyclosilicate was significantly higher than that of the oligostructure due to the different connectivities of the oxygen atoms within the molecular units.

Comparison of two crystal polymorphs of NowGFP reveals a new conformational state trapped by crystal packing.

Crystal polymorphism serves as a strategy to study the conformational flexibility of proteins. However, the relationship between protein crystal packing and protein conformation often remains elusive. In this study, two distinct crystal forms of a green fluorescent protein variant, NowGFP, are compared: a previously identified monoclinic form (space group C2) and a newly discovered orthorhombic form (space group P212121). Comparative analysis reveals that both crystal forms exhibit nearly identical linear assemblies of NowGFP molecules interconnected through similar crystal contacts. However, a notable difference lies in the stacking of these assemblies: parallel in the monoclinic form and perpendicular in the orthorhombic form. This distinct mode of stacking leads to different crystal contacts and induces structural alteration in one of the two molecules within the asymmetric unit of the orthorhombic crystal form. This new conformational state captured by orthorhombic crystal packing exhibits two unique features: a conformational shift of the ß-barrel scaffold and a restriction of pH-dependent shifts of the key residue Lys61, which is crucial for the pH-dependent spectral shift of this protein. These findings demonstrate a clear connection between crystal packing and alternative conformational states of proteins, providing insights into how structural variations influence the function of fluorescent proteins.

Functional characterization, structural basis, and protein engineering of a rare flavonoid 2'-O-glycosyltransferase from Scutellaria baicalensis.

Glycosylation is an important post-modification reaction in plant secondary metabolism, and contributes to structural diversity of bioactive natural products. In plants, glycosylation is usually catalyzed by UDP-glycosyltransferases. Flavonoid 2'-O-glycosides are rare glycosides. However, no UGTs have been reported, thus far, to specifically catalyze 2'-O-glycosylation of flavonoids. In this work, UGT71AP2 was identified from the medicinal plant Scutellaria baicalensis as the first flavonoid 2'-O-glycosyltransferase. It could preferentially transfer a glycosyl moiety to 2'-hydroxy of at least nine flavonoids to yield six new compounds. Some of the 2'-O-glycosides showed noticeable inhibitory activities against cyclooxygenase 2. The crystal structure of UGT71AP2 (2.15 Å) was solved, and mechanisms of its regio-selectivity was interpreted by pK a calculations, molecular docking, MD simulation, MM/GBSA binding free energy, QM/MM, and hydrogen‒deuterium exchange mass spectrometry analysis. Through structure-guided rational design, we obtained the L138T/V179D/M180T mutant with remarkably enhanced regio-selectivity (the ratio of 7-O-glycosylation byproducts decreased from 48% to 4%) and catalytic efficiency of 2'-O-glycosylation (k cat/K m, 0.23 L/(s·µmol), 12-fold higher than the native). Moreover, UGT71AP2 also possesses moderate UDP-dependent de-glycosylation activity, and is a dual function glycosyltransferase. This work provides an efficient biocatalyst and sets a good example for protein engineering to optimize enzyme catalytic features through rational design.

The optical properties of nano-structural α-Fe2O3 dependence on the shape.

Three different crystal morphologies of α-Fe2O3, including uniform hexagonal, square, and rhombic shapes, were prepared according to the aqueous-thermal reaction. The hexagonal-shaped α-Fe2O3 was enclosed by the 104 plane, while the square and rhombic structures were enclosed by the 110 plane. Two absorption peaks at 455 and 532 cm-1 were found for the perpendicular (⊥) modes, and one absorption peak at 650 cm-1 appeared for the parallel (||) mode for hexagon-shaped α-Fe2O3 during analysis by Fourier-transform infrared spectroscopy. However, the peaks of square- and rhombic-shaped α-Fe2O3 for perpendicular (⊥) mode blueshifted, and the former two peaks merged together forming a broad band at approximately 480 cm-1. For Raman spectra determination, the peaks arose from the Brillouin zone center, and two additional peaks were observed at 660 and 1320 cm-1, belonging to 1 longitudinal optical (1LO) and 2 longitudinal optical (2LO) modes. All three materials exhibited higher intensities when excited at a wavelength of 633 cm-1. Furthermore, in the polarization state, the centers of all peak positions slightly shifted for hexagon-shaped α-Fe2O3, but all peak positions for square-shaped and rhombic-shaped α-Fe2O3 exhibited a significant blueshift. The structure of hexagon-shaped α-Fe2O3 was relatively tolerant regarding the polarization properties of vibration modes; however, the symmetry of crystal square-shaped and rhombic-shaped α-Fe2O3 changed, subsequently revealing different optical properties. RESEARCH HIGHLIGHTS: The hexagon-shaped, square-shaped, and rhombic-shaped α-Fe2O3 enclosed by different planes were synthesized. The Fourier Transform Infrared spectrometer peaks of α-Fe2O3 depended on their hexagon, square and rhombic shapes. Compared with hexagon-shaped α-Fe2O3, the Raman peaks for square and rhombi ones significantly shifted. The hexagon-shaped α-Fe2O3 is relatively tolerant regarding the polarization properties.

Characterization of lignin degrading enzyme PmdC, which catalyzes a key step in the synthesis of polymer precursor 2-pyrone-4,6-dicarboxylic acid (PDC).

Pyrone-2,4-dicarboxylic acid (PDC) is a valuable polymer precursor that can be derived from the microbial degradation of lignin. The key enzyme in the microbial production of PDC is CHMS dehydrogenase, which acts on the substrate 4-carboxy-2-hydroxymuconate-6-semialdehyde (CHMS). We present the crystal structure of CHMS dehydrogenase (PmdC from Comamonas testosteroni) bound to the cofactor NADP, shedding light on its three-dimensional architecture, and revealing residues responsible for binding NADP. Using a combination of structural homology, molecular docking, and quantum chemistry calculations we have predicted the binding site of CHMS. Key histidine residues in a conserved sequence are identified as crucial for binding the hydroxyl group of CHMS and facilitating dehydrogenation with NADP. Mutating these histidine residues results in a loss of enzyme activity, leading to a proposed model for the enzyme's mechanism. These findings are expected to help guide efforts in protein and metabolic engineering to enhance PDC yields in biological routes to polymer feedstock synthesis.

Near Stochiometric LiNbO3 Crystal: the Piezoelectric Features and the Shear Horizontal Guided Wave Transducer for Structural Health Monitoring up to 650 °C.

The application of shear horizontal (SH) guided wave transducers in high-temperature structural health monitoring (SHM) is a topic of significant interest across various industrial engineering sectors. In this study, we utilized the novelty piezoelectric crystal of near stoichiometric lithium niobate (NSLN), which exhibited a robust piezoelectric response (d15 = 77.6 pC/N@room temperature). Next, the pure thickness shear vibration mode d15' through size optimization was designed. It was demonstrated that the NSLN-based ultrasonic guided wave transducers utilizing the optimum d15' mode were proficient in transmitting and receiving pure fundamental SH wave (SH0 wave) along two orthogonal main directions (0° and 90°) over a wide frequency range (100-350 kHz), exhibiting strong response to the SH0 wave. Under the driving voltage of 100 V, the signal voltages of the NSLN-based transducer were found to be on the order of 200.3 and 11.8 mV at room temperature and high temperature of 650 °C, respectively. Moreover, the NSLN-based SH0 transducer showcased its better defect localization ability, and the signal-to-noise ratio (SNR) sensitivity of NSLN-based transducer was evaluated to be 16.1 dB at high temperature of 650 °C. To sum up, the ultrasonic wave transducer based on NSLN crystal demonstrated higher potential applications for in situ SHM under elevated temperatures.

Structural insights into binding of polyglutamylated tetrahydrofolate by serine hydroxymethyltransferase 8 from soybean.

Tetrahydrofolate and its derivatives participate in one-carbon transfer reactions in all organisms. The cellular form of tetrahydrofolate (THF) is modified by multiple glutamate residues and polyglutamylation plays a key role in organellar and cellular folate homeostasis. In addition, polyglutamylation of THF is known to increase the binding affinity to enzymes in the folate cycle, many of which can utilize polyglutamylated THF as a substrate. Here, we use X-ray crystallography to provide a high-resolution view of interactions between the enzyme serine hydroxymethyltransferase (SHMT), which provides one carbon precursors for the folate cycle, and a polyglutamylated form of THF. Our 1.7 Å crystal structure of soybean SHMT8 in complex with diglutamylated 5-formyl-THF reveals, for the first time, a structural rearrangement of a loop at the entrance to the folate binding site accompanied by the formation of novel specific interactions between the enzyme and the diglutamyl tail of the ligand. Biochemical assays show that additional glutamate moieties on the folate ligand increase both enzyme stability and binding affinity. Together these studies provide new information on SHMT structure and function and inform the design of anti-folate agents.

An Updated Structure of Oxybutynin Hydrochloride.

Oxybutynin (Ditropan), a widely distributed muscarinic antagonist for treating the overactive bladder, has been awaiting a definitive crystal structure for ≈50 years due to the sample and technique limitations. Past reports used powder X-ray diffraction (PXRD) to shed light on the possible packing of the molecule however their model showed some inconsistencies when compared with the 2D chemical structure. These are largely attributed to X-ray-induced photoreduction. Here microcrystal electron diffraction (MicroED) is used to successfully unveil the experimental 3D structure of oxybutynin hydrochloride showing marked improvement over the reported PXRD structure. Using the improved model, molecular docking is applied to investigate the binding mechanism between M3 muscarinic receptor (M3R) and (R)-oxybutynin, revealing essential contacts/residues and conformational changes within the protein pocket. A possible universal conformation is proposed for M3R antagonists, which is valuable for future drug development and optimization. This study underscores the immense potential of MicroED as a complementary technique for elucidating unknown pharmaceutical structures, as well as for protein-drug interactions.

Interfacial Robustness and Improved Kinetics of Single-Crystal Ni-Rich Co-Free Cathodes Enabled by Surface Crystal-Facet Modulation.

The elimination of Co from Ni-rich layered cathodes is critical to reduce the production cost and increase the energy density for sustainable development. Herein, a delicate strategy of crystal-facet modulation is designed and explored, which is achieved by simultaneous Al/W-doping into the precursors, while the surface role of the crystal-facet is intensively revealed. Unlike traditional studies on crystal structure growth along a certain direction, this work modulates the crystal-facet at the nanoscale based on the effect of W-doping dynamic migration with surface energy, successfully constructing the core-shell (003)/(104) facet surface. Compared to the (003) plane, the induced (104) facet at the surface can provide more space for Li+-activity, enabling lower interfacial polarization and higher Li+-transport rate. Additionally, bulk Al-doping is beneficial for enhancing the Li+-diffusion from the exterior surface to the interior lattice. With improved interfacial stability and restrained surface erosion, the product exhibits superior capacity retention and boosted rate performance under the elevated temperature.

Two-Orders-of-Magnitude Enhancement of SERS Activity via a Simple Surface Engineering of Quasi-Metal Single-Crystal Frameworks.

Beyond noble metals and semiconductors, quasi-metals have recently been shown to be noteworthy substrates for surface enhanced Raman spectroscopy, and their excellent quasi-metal surface-enhanced Raman spectroscopy (SERS) sensing has demonstrated a wider range of application scenarios. However, the underlying mechanism behind the enhanced Raman activity is still unclear. Here, we demonstrate that surface hydroxyls play a crucial role in the enhancement of the SERS activity of quasi-metal nanostructures. As a demonstration material, quasi-metallic MoO2 single-crystal frameworks rich in surface hydroxyls have been shown to have 100 times higher SERS activity than MoO2 single-crystal frameworks without hydroxyl functionalization, with a Raman enhancement factor of up to 7.6 × 107. Experimental and first-principles density-functional theory calculation results show that the enhanced Raman activity can be attributed to an effective interfacial charge transfer within the MoO2/OH/molecule system.

Oriented Alignment of CsPbBr3 Single-Crystal Arrays for Flexible X-ray Imaging.

The utilization of perovskite materials in flexible optoelectronics is experiencing distinct diversification including X-ray detection applications. Here, we report the oriented alignment of cesium lead bromide (CsPbBr3) single-crystal arrays on flexible polydimethylsiloxane (PDMS) substrates. By precisely confining the crystallization process within spatially delimited precursor droplets, we achieve a well-oriented crystal alignment through the spontaneous rotation of the CsPbBr3 microcuboids. This approach allows for precise control over the microcuboid morphologies by varying the growth temperature. We design flexible X-ray detector arrays by seamlessly integrating CsPbBr3 microcuboids with electrode arrays. The flexible X-ray detector can output a high sensitivity of 1.97 × 105 µC·Gyair-1·cm-2 and a low detection limit of 89 nGyair·s-1 after the surface passivation process. The excellent mechanical properties, outstanding X-ray detection capabilities, and high pixel uniformity are also demonstrated in conformal X-ray imaging of curved surfaces.

Flexible Single-Crystal Perovskite Photodetectors via Polymer-Controlled Transfer.

The large-sized perovskite single-crystal sheet (SCS) serves as the ideal research platform for perovskite photodetectors due to its outstanding carrier photophysics, pronounced geometric aspect ratio, and ultrahigh material utilization rate. However, its performance in flexible device applications is relatively lackluster due to the rigid and brittle nature of the three-dimensional cubic lattices. In this work, the indium tin oxide (ITO)-based multimillimeter-sized MAPbBr3 SCS is transformed into MAPbI3 SCS via ion exchange strategy. Significantly, we proposed and implemented a polymer-controlled transfer strategy─utilizing the dichloromethane (DCM) solution of poly(methyl methacrylate) (PMMA)─to nondestructively transfer the whole perovskite SCS off the ITO substrates and subsequently adhere it onto a flexible polyethylene terephthalate (PET) substrate of interdigital electrode, thereby fabricating a lateral-structured photodetector with a PMMA-SCS-Au-PET multilayer configuration. The tight self-encapsulation between the top PMMA membrane and the bottom PET substrate imparts excellent waterproof stability and concurrently excellent mechanical flexibility to these devices; additionally, the MAPbI3 device exhibits comprehensively superior performance to the MAPbBr3 one. This work represents a proactive attempt and exploration of the high-performance advancement of large-sized SCS photodetectors, undoubtedly introducing novel momentum and solutions to this domain.

Surface-mutagenesis strategies to enable structural biology crystallization platforms.

A key prerequisite for the successful application of protein crystallography in drug discovery is to establish a robust crystallization system for a new drug-target protein fast enough to deliver crystal structures when the first inhibitors have been identified in the hit-finding campaign or, at the latest, in the subsequent hit-to-lead process. The first crucial step towards generating well folded proteins with a high likelihood of crystallizing is the identification of suitable truncation variants of the target protein. In some cases an optimal length variant alone is not sufficient to support crystallization and additional surface mutations need to be introduced to obtain suitable crystals. In this contribution, four case studies are presented in which rationally designed surface modifications were key to establishing crystallization conditions for the target proteins (the protein kinases Aurora-C, IRAK4 and BUB1, and the KRAS-SOS1 complex). The design process which led to well diffracting crystals is described and the crystal packing is analysed to understand retrospectively how the specific surface mutations promoted successful crystallization. The presented design approaches are routinely used in our team to support the establishment of robust crystallization systems which enable structure-guided inhibitor optimization for hit-to-lead and lead-optimization projects in pharmaceutical research.

Organotin(IV) complexes derived from 2,6-diacetylpyridine bis(2-hydroxybenzoylhydrazone) as prospective anti-proliferative agents: Synthesis, characterization, structures and in vitro anticancer activity.

Six organotin(IV) complexes, viz., [Me2Sn(L)] (1), [n-Bu2Sn(L)] (2), [n-Oct2Sn(L)] (3), [Bz2Sn(L)]·0.5C7H8 (4), [n-BuSn(L)Cl] (5), and [PhSn(L)Cl] (6), were synthesized using a 2,6-diacetylpyridine bis(2-hydroxybenzoylhydrazone), H2L. Compounds were characterized by Fourier transform infrared (FT-IR), High-resolution mass spectrometry (HRMS), and solutions Fourier transform nuclear magnetic resonance (FT-NMR) spectroscopies. The structures 1-6 were established by single-crystal X-ray diffraction (SC-XRD) analysis. Diffraction results evidenced that complexes 1-6 were seven-coordinated mononuclear species with the equatorial plane comprising the pentagonal N3O2 chelate ring of the doubly deprotonated L and two axial ligands, either R (R = Me, n-Bu, n-Oct, Bz) or R (n-Bu or Ph) and Cl ligands. Additionally, the photophysical properties were examined due to the enhanced conjugation and rigidity of the molecules while thermogravimetric analysis was carried out to evaluate the thermal stabilities of compounds. The anti-proliferative activity of the complexes 1-6 was tested against prostate cancer cells (DU-145) and normal human embryonic kidney cells (HEK-293). Among the compounds, dibutyltin compound 2 exhibited increased anti-proliferative activity, with an IC50 value of 6.16 ± 1.56 µM. The investigation of its mechanism of action involves using AO/EB (acridine orange/ethidium bromide) and ROS (reactive oxygen species) generation assays. This likely detects apoptotic morphological alterations in the nucleus of the cells, with ROS generation ultimately leading to apoptosis and cell death. The superior activity of 2 may be attributed to the C···H contacts and respective higher de outside and di inside distances from the Hirshfeld surface. Thus, these compounds could be a promising alternative to classical chemotherapy agents.