Efficient Ligand Research Articles

State-of-the-Art Molecular Dynamics Simulation Studies of RNA-Dependent RNA Polymerase of SARS-CoV-2.

Molecular dynamics (MD) simulations are powerful theoretical methods that can reveal biomolecular properties, such as structure, fluctuations, and ligand binding, at the level of atomic detail. In this review article, recent MD simulation studies on these biomolecular properties of the RNA-dependent RNA polymerase (RdRp), which is a multidomain protein, of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are presented. Although the tertiary structures of RdRps in SARS-CoV-2 and SARS-CoV are almost identical, the RNA synthesis activity of RdRp of SARS-CoV is higher than SARS-CoV-2. Recent MD simulations observed a difference in the dynamic properties of the two RdRps, which may cause activity differences. RdRp is also a drug target for Coronavirus disease 2019 (COVID-19). Nucleotide analogs, such as remdesivir and favipiravir, are considered to be taken up by RdRp and inhibit RNA replication. Recent MD simulations revealed the recognition mechanism of RdRp for these drug molecules and adenosine triphosphate (ATP). The ligand-recognition ability of RdRp decreases in the order of remdesivir, favipiravir, and ATP. As a typical recognition process, it was found that several lysine residues of RdRp transfer these ligand molecules to the binding site such as a “bucket brigade.” This finding will contribute to understanding the mechanism of the efficient ligand recognition by RdRp. In addition, various simulation studies on the complexes of SARS-CoV-2 RdRp with several nucleotide analogs are reviewed, and the molecular mechanisms by which these compounds inhibit the function of RdRp are discussed. The simulation studies presented in this review will provide useful insights into how nucleotide analogs are recognized by RdRp and inhibit the RNA replication.

Fabrication of a porous polyacrylonitrile nanofiber adsorbent for removing radioactive 60Co.

A Co2+ adsorbent was prepared using electrospun porous polyacrylonitrile (PAN) nanofibers, featuring easy recovery for reuse compared with a nanoparticle-based adsorbent. As an efficient ligand for Co2+, ethylenediaminetetraacetic acid (EDTA) was introduced on the surface of porous PAN nanofibers with the aid of a branched polyethyleneimine (PEI) linker to obtain an adsorbent with carboxylic acid groups. On the adsorbent surface, the carboxylic acid and amine groups from EDTA could adsorb Co2+ via ion exchange and chelation, and amine groups from PEI that remained after EDTA functionalization played a role in coordinating Co2+. The amine and carboxylic acid groups were simultaneously involved in the adsorption on the surface, making it possible to remove Co2+ over a wide pH range. An investigation of the adsorption isotherms and kinetics of the nanofibrous adsorbent indicated that monolayer chemisorption was achieved with a maximum Co2+ adsorption capacity of 8.32mg/g. In addition, radioactive 60Co was efficiently removed by the adsorbent with a removal extent of more than 98%. Considering the easy separation from Co2+ solution and regeneration of the nanofibrous adsorbent and its availability in a wide pH range, the adsorbent has great advantages in practical applications.

A novel cocrystal of metformin hydrochloride with citric acid: Systematic synthesis and computational simulation

Pharmaceutical cocrystals have matured into an effective technique for tuning the physicochemical and mechanical properties of drugs in solid form simultaneously. Herein, in order to provide a novel cocrystal form of oral medicine metformin hydrochloride (MH), citric acid (CA) was selected as an efficient ligand after screening a variety of inorganic and organic acids. Thus, based on the principle of crystal engineering, we report a novel cocrystal: metformin hydrochloride - citric acid (MHCA) after the systematic screening, which was experimentally proved to be constituted with 1:1 stoichiometry. Compared with pure MH, MHCA has been proved higher solubility in water, methanol, and ethanol from 283.15 to 313.15 K. Through single-crystal X-ray diffraction (SC-XRD), the particular molecular structure of MHCA has been determined as the orthorhombic system and Pbca space group. Besides, the binding model of MH-CA was built for investigating the binding energy and stability between two components at 278, 298, and 318 K, which were found to be essential for the prediction and analysis of cocrystals. The contribution of different intermolecular interactions and the strength of molecular packing in the cocrystal also have been investigated by Hirshfeld surface analysis. It was found that the cocrystal structure was mainly stabilized by intermolecular hydrogen bonds existing as N—H···O between components, which indicated that the diffusion-combination trend of molecules enhanced the regular array of cocrystal. The results revealed that the molecules of MH and CA formed supramolecular cocrystals mainly induced by hydrogen bonds after passive contacts, such as co-crystallization or grind.

Breaking through the Separation Barrier of Zr(IV) and Hf(IV): Magical Effect of the Bisamide Ligand

The fundamental safety improvement of the nuclear industry depends on two important elements: Zr(IV) and Hf(IV). However, the elementary knowledge is that separation processes of the two are difficult, so there are few existing methods to meet the requirement. Furthermore, the process is highly contaminated. The development of green and efficient ligands for the separation of Zr(IV) and Hf(IV) is beneficial to the stable development of the nuclear industry. A bisamide ligand D001 was reported for the extraction and separation of Zr(IV) and Hf(IV). D001 utilizes an anionic association mechanism to extract Zr(IV) and Hf(IV) by coordinating amide groups with metals to form complexes H2ZrCl6·2 D001 and H2HfCl6·2 D001. Using quantum chemical calculations, we illuminate the extraction mechanism of bisamide ligands and the reasons for their better coordination ability than monoamide ligands and carboxylic acid ligands. A process of bisamide extraction and separation of Zr(IV) and Hf(IV) was established, and the thermodynamic parameters of the process were investigated.

Luminescence and Length Control in Nonchelated d8 -Metallosupramolecular Polymers through Metal-Metal Interactions.

Supramolecular polymers (SPs) of d8 transition metal complexes have received considerable attention by virtue of their rich photophysical properties arising from metal‐metal interactions. However, thus far, the molecular design is restricted to complexes with chelating ligands due to their advantageous preorganization and strong ligand fields. Herein, we demonstrate unique pathway‐controllable metal‐metal‐interactions and remarkable 3MMLCT luminescence in SPs of a non‐chelated PtII complex. Under kinetic control, self‐complementary bisamide H‐bonding motifs induce a rapid self‐assembly into non‐emissive H‐type aggregates (1A). However, under thermodynamic conditions, a more efficient ligand coplanarization leads to superiorly stabilized SP 1B with extended Pt⋅⋅⋅Pt interactions and remarkably long 3MMLCT luminescence (τ 77 K=0.26 ms). The metal‐metal interactions could be subsequently exploited to control the length of the emissive SPs using the seeded‐growth approach.

Grafting Copper Atoms and Nanoparticles on Double-Walled Carbon Nanotubes: Application to Catalytic Synthesis of Propargylamine.

The decoration of carbon nanotubes (CNTs) by metal nanoparticles (NPs) combines the advantages of a high specific surface material with catalytic properties of metal nanocrystals. Little work has been devoted to the decoration of CNTs with copper NPs, and no evidence of copper atomic decoration of CNTs has shown up until now. Herein, we demonstrate that the strong acidic oxidation of double-walled CNTs (dwCNTs) is very efficient for the decoration of the carbon surface by copper NPs and atoms. This treatment severely degraded the CNT walls and generated a large amount of disordered sp3 carbon. This amorphous carbon film bears many chemically active functions like carboxyl and hydroxyl ones. In such conditions, the CNT walls behave as very efficient ligands for the stabilization of copper obtained by the thermolysis of the mesityl precursor in organic solution under mild dihydrogen pressure. In addition to copper NPs, we evidenced the presence of a regular coverage with copper atoms over the dwCNTs. This nanocomposite catalyzes the quantitative synthesis of propargylamines via one A3-type coupling reaction. Five consecutive catalytic cycles with 100% yield could be performed with no loss of activity, and the combination of Cu supported on dwCNTs allows a facile recycling of the catalytic material.

Do the acid/base modifiers in solvothermal synthetic conditions influence the formation of Zr-Tyr MOFs to be amorphous?

Synthesis of MOFs with properties like pore size, rigidity, reusability, chemical, and mechanical stability is the most modern research in coordination chemistry. Controlling the choice of organic ligand, and metal centre which acts as bridging point, are the two prominent aspects during the synthesis of MOFs. Herein we report, the synthesis of MOFs using a transition metal zirconium ion and amino acid L-tyrosine as a metal centre and organic ligand, respectively. The Zr-Tyr MOFs are synthesized with different conditions (specifically, extreme pH conditions) such as, with Conc. HCl, neutral, and with Conc. NaOH, because of the crucial influence of pH in the structural properties of the MOFs. The resultant properties such as crystallinity, surface area, pore diameter and volume of synthesized Zr-Tyr MOFs using efficient, zwitterionic, bifunctional, and eco-friendly organic ligand L-tyrosine are discussed. Though the aim is to synthesize crystalline MOF, surprisingly, the resulted MOFs depicted amorphous to partially crystalline nature at the basic condition. They have potent applications due to their thermal and chemical stability. Among the three resultant MOFs, Zr-Tyr MOF synthesized with Conc. NaOH possesses increased specific surface area, average pore diameter, and total pore volume of 294 m2/g, 8.15 nm, and 0.6 cm3/g respectively. This best resulted Zr-Tyr MOF synthesized with Conc. NaOH exhibits improved crystallinity and multilayer pore formation.

Synthesis and evaluation of a novel adapter lipid derivative for preparation of cyclic peptide-modified PEGylated liposomes: Application of cyclic RGD peptide

Peptide ligand modified nanoparticles can simply prepared by post-insertion method to mix pre-formed nanoparticles with peptide-lipid conjugates in an aqueous solution at an optimal temperature. Therefore, water dispersibility of peptide-lipid conjugates is a very important factor for implementing the post-insertion method. We proposed that highly water dispersible peptide-lipid conjugates can be easily synthesized by separately designing novel adapter lipids with different water dispersibility and reacting them with ligands in a highly efficient manner. Adapter lipids have three critical roles; as spacers of ligand-conjugated lipids for efficient ligand presentation, as structures that form discrete molecular weight distributions, and as providing water dispersibility. In this study, we developed a novel adapter-lipid derivative that enables a variety of cyclic peptide modifications using the click reaction. The integrin αvβ3-targeted cyclic RGDfK (cRGD) peptide was selected as the cyclic peptide ligand. We designed a novel alkyne-tagged lipid with a discrete peptide spacer and bound the cRGD peptide using a click reaction to synthesize a cRGD-conjugated lipid with good water dispersibility for the preparation of cRGD-modified PEGylated liposomes using the post-insertion method. We also revealed that cRGD-modified PEGylated liposomes are efficiently associated with integrin αvβ3-expressing murine colon carcinoma (Colon-26) cells in a modification amount- and peptide sequence-dependent manner, showing high cytotoxicity upon loading with doxorubicin. This novel adapter lipid derivative can be used to synthesize various cyclic peptides by click reactions and will provide useful insights for the future development of cyclic peptide-modified PEGylated liposomes.

Predissociation spectroscopy of cold CN−H2 and CN−D2

The vibrational predissociation spectra of the CN–H2 and CN–D2 complexes are measured in regions between 450 and 3100 cm in an ion trap at different temperatures at the free electron lasers for infrared experiments (FELIX) Laboratory. Strong differences between the vibrational spectra of the two para and ortho nuclear spin isomers (CN–(p-H2) or CN–(o-H2) and CN–(p-D2) or CN–(o-D2)) are detected. In the case of CN–H2 we could assign the observed bands with the help of an accurate quantum calculation. The spectrum is dominated by the first overtone of the hindered H2 rotation in combination with the hindered CN rotation of the CN–(o-H2) nuclear spin isomer. The energetically higher-lying CN–(p-H2) isomer was not observed due to efficient ortho-para ligand exchange. The C–N stretching mode was recorded at 2040(1) cm. For the CN–D2 system several vibrational modes of both spin isomers overlap in their low-lying intermonomer streching and bending region, but the main observed bands are attributed to the more stable CN–(p-D2) spin isomer. The D–D stretching vibration was found to be at 2898(1) cm.

Enantioselective Synthesis of Atropisomeric Biaryl Phosphorus Compounds by Chiral‐Phosphonium‐Salt‐Enabled Cascade Arene Formation

AbstractAxially chiral biaryl monophosphorus molecules, exemplified by atropisomeric 1,1′‐biaryl aminophosphines, are significant motifs in numerous chiral ligands/catalysts. Developing efficient methods for preparing phosphorus compounds with these privileged motifs is an important endeavor in synthetic chemistry. Herein, we develop an effective, modular method by a chiral‐phosphonium‐salt‐catalyzed novel cascade between phosphorus‐containing nitroolefins and α,α‐dicyanoolefins, leading to a great diversity of atropisomeric biaryls bearing phosphorus groups in high yields with excellent stereoselectivities. The reaction features include a Thorpe‐type cycloaddition/oxidative hydroxylation/aromatization cascade pathway with a central‐to‐axial chirality transfer process. Insight gained from our studies is expected to advance general efforts towards the catalytic synthesis of atropisomeric biaryl phosphorus compounds, offering a platform for developing new efficient chiral ligands and catalysts.

Enantioselective Synthesis of Atropisomeric Biaryl Phosphorus Compounds by Chiral-Phosphonium-Salt-Enabled Cascade Arene Formation.

Axially chiral biaryl monophosphorus molecules, exemplified by atropisomeric 1,1'-biaryl aminophosphines, are significant motifs in numerous chiral ligands/catalysts. Developing efficient methods for preparing phosphorus compounds with these privileged motifs is an important endeavor in synthetic chemistry. Herein, we develop an effective, modular method by a chiral-phosphonium-salt-catalyzed novel cascade between phosphorus-containing nitroolefins and α,α-dicyanoolefins, leading to a great diversity of atropisomeric biaryls bearing phosphorus groups in high yields with excellent stereoselectivities. The reaction features include a Thorpe-type cycloaddition/oxidative hydroxylation/aromatization cascade pathway with a central-to-axial chirality transfer process. Insight gained from our studies is expected to advance general efforts towards the catalytic synthesis of atropisomeric biaryl phosphorus compounds, offering a platform for developing new efficient chiral ligands and catalysts.

In Silico Modeling and Docking Analysis of CTX-M-5, Cefotaxime-Hydrolyzing β-Lactamase from Human-Associated Salmonella Typhimurium

Objective: To computationally model the CTX-M-5 β-lactamase and establish its structure, which is exclusively present in human-associated Salmonella. Methods: The CTX-M-5 aminoacid sequence (Uniprot ID:O65975) of Salmonella enterica subsp. enterica serovar typhimurium was retrieved from UniProt database and subjected to homology modeling using MODELLER 9v7. The homology models were duly validated using RAMPAGE tool by generating Ramachandran plots, ERRAT graphs, and ProSA score. DoGSiteScorer server and ConSurf server were used to detect the cavities, pockets, and clefts to identify conserved amino acid sites in the predicted model. Subsequently, the modeled structure was docked using CLC Drug Discovery Workbench against proven drugs and known inhibitors. Results: Obtained high-quality homology model with 91.7% of the residues in favorable regions in Ramachandran plot and qualified in other quality parameters. Docking studies resulted in a higher dock score for PNK (D-benzylpenicilloic acid) molecule when compared to other reported inhibitors. Conclusion: This in silico study suggests that the compound PNK could be an efficient ligand for CTX-M-5 β-lactamase and serve as a potent inhibitor of CTX-M-5.

The Release of a Highly Cytotoxic Paullone Bearing a TEMPO Free Radical from the HSA Hydrogel: An EPR Spectroscopic Characterization.

This study shows the potential of a thermally induced human serum albumin (HSA) hydrogel to serve as a drug depot for sustained release of a highly cytotoxic modified paullone ligand bearing a TEMPO free radical (HL). The binding of HL to HSA was studied by electron paramagnetic resonance (EPR) spectroscopy and imaging. The EPR protocol was also implemented for the study of matrix degradation, and ligand diffusion rate, in two additional spin-labeled hydrogels, containing 5-doxylstearate and 3-carbamoyl-proxyl. The results showed that the hydrogel is an efficient HL reservoir as it retained 60% of the ligand during 11 days of dialysis in physiological saline. Furthermore, upon incubation with Colo 205 human colon adenocarcinoma cells for 3 days, the HL/HSA hydrogel did not exhibit cytotoxic activity, demonstrating that it is also an efficient ligand depot in the presence of living cells. It was observed that the percentage of HL release is independent of its initial concentration in the hydrogel, suggesting that HSA possesses a specific binding site for the ligand, most likely Sudlow site 2, as predicted by molecular docking. The intrinsic property of albumin to bind and transport various substances, including hydrophobic drugs, may be fine-tuned by appropriate physical/chemical hydrogel preparation procedures, providing optimal drug delivery.

Investigating the interaction of E6/E6AP heterodimer with p53‐DBD by fluorescence resonance energy transfer

Human papilloma viruses (HPV) are small DNA viruses, among which the type 16 is the most prevalent and responsible for about 50% of human cervical carcinomas. The E6 oncoprotein of HPV‐16 interacts with numerous host proteins by recognizing their LXXLL motifs. One of the HPV‐16 E6 cellular binding targets is the E3 ubiquitin ligase E6AP. Once binding, the E6/E6AP heterodimer recruits and ubiquitinates p53, leading to subsequent degradation of p53. Importantly, neither E6 nor E6AP interacts with p53 alone. Therefore, blocking the interaction between E6 and E6AP could stabilize p53. Indeed, a LQELL peptide has been found capable to interact with E6 and suppress degradation of p53. Interaction of ligands with p53 may also reduce or inhibit binding of p53 with E6. While the crystal structure of E6/E6AP/p53 has been determined, efficient ligands targeting E6/E6AP/p53 are still missing. In this work, we studied the interactions between E6/E6AP fusion protein and p53 DNA binding domain using fluorescence resonance energy transfer (FRET). E6/E6AP fused to YFP and p53 fused to CFP were expressed from E. coli and purified using Ni affinity chromatography. We characterized the complex stability and obtained a dissociation constant consistent with previously determined by isothermal titration calorimetry. We further obtained the rate constant for dissociation of p53 from E6/E6AP using unlabeled p53 protein. Since the intensity of FRET signal is related to the amount of E6/E6AP/p53 complex, we further investigated the effect of p28, a p53 binding peptide, on the stability of E6/E6AP/p53 complex. Our preliminary results showed that p28 interferes with the binding of p53 to E6/E6AP.

Cu-Modified Magnetic Creatine as an Efficient Catalyst for Regioselective Preparation of 1,2,3-Triazoles Derivatives

The present study focuses on Fe3O4@Creatine@Cu catalyzed one three-component reaction called “click reaction” to synthesize 1,2,3-triazoles. Therefore, a mild and green synthesis was developed for 1,3-dipolar cycloaddition reactions of several various azides and alkynes. This cycloaddition is a strong synthetic instrument in the creation of a heterocyclic ring, with wide usages in various fields. Creatine derivative functional groups were linked to the magnetic nanostructure as an efficient ligand by high amounts of oxygen and nitrogen to improve the catalyst action. Afterwards, Cu(II) ions were attached to the surface of the magnetic creatine structure to gain the last catalyst; then, this catalyst was characterized using some analysis methods, including scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), X-ray diffraction (XRD), and energy-dispersive X-ray analysis (EDX). The recycled catalyst was performed five times without any considerable decrease in catalytic magnetic properties and efficiency. Significant advantages of this procedure include high speed, mild condition, reusability, high yield, and affordability which make this method attractive.

Theoretically exploring the bonding properties of trivalent transuranic elements with 2‐(2‐amino‐2‐oxyethoxy) acetic acid

AbstractIn recent years, the extraction of actinides from high‐level liquid waste is a key step in nuclear waste disposal. However, it is difficult to separate and extract adjacent trivalent actinides An (III) due to similar electron configuration in outer layers. Therefore, studying the law of the bonding between ligands and actinides is essential for designing robust ligands. Here, we demonstrate the in‐group transuranic actinides separation ability of 2‐(2‐amino‐2‐oxoethoxy) acetic acid (HL) through quasi‐relativistic density functional theory (DFT). In the acidic environment of HCl, the extraction of An (III) is governed by cation‐exchange mechanism, forming the complexes [ML2 (H2O)2]+(M = Np, Pu, Am, Cm, Bk) with the deprotonated L− anion during the extraction process. Through calculating the molecular structure and thermodynamic properties of the complexes [ML2 (H2O)2]+, it shows that there exists weak covalent interaction between trivalent transuranic metal ions and ligands L−. Both electrostatic potential and molecular orbital analyses of the ligand L− indicate that the n‐dodecane is an excellent organic solvent for extraction of actinide ions than cyclohexanone. Bonding nature analysis validates that the interaction between An (III) and ligand L− gradually weakens from Np to Cm, and then strengthens from Cm to Bk. The peculiar extraction property of Cm3+ may be connected with its unique electronic structure. Our study may provide reference for understanding the bonding between actinides and ligands, and explore the extraction properties of ligands in different organic solvents, aiming at designing more efficient ligands for the separation of actinides.

A novel fluorescence sensor based on a tripodal carboxylic acid for detection and measurement of Cu2+ in tomato: Experimental and computational studies

A tripod organic compound, (4,4′,4''-[1,3,5-Triazine-2,4,6-triyltris(oxy)] tribenzoic acid, TCPT), with donor triazine core and multiple fluorophore carboxylic motives, was prepared as an efficient ligand with high emission properties. The TCPT fluorescence emission properties as a chemical sensor were studied (λex = 370 nm) upon the addition of an appropriately diverse set of metal cations. The obtained results revealed the highly selective and efficient role of Cu2+ in quenching of TCPT, even with relevant interfering metal ions. The emission of TCPT was independent of the pH. The interaction of the sensor with Cu2+ and followed by absorption spectra and linear trend of the Stern-Volmer diagram, suggested a static quenching process. The density functional theory calculations were carried out to explore the identity of the electronic transition levels, HOMO-LUMO, and bandgap energies of TCPT. The linear range 1.00 × 10−7-1.00 × 10−6 M was obtained by fluorescence titration of a TCPT solution with Cu2+ ions at optimum conditions. The detection limit was calculated as 5.45 × 10−8 M from the established calibration of titration data. The effect of various ions was studied, and there was no significant interference from the studied metal ions. For the real sample analysis, trace levels of Cu2+ ions were successfully determined in the tomato.

Discovery and development of ferrocene-based tetradentate ligands for Ir-catalysed asymmetric hydrogenation of ketone

The development of highly active and enantioselective ligands and catalysts for the asymmetric hydrogenation of ketone has been the goal of synthetic chemists for more than fifty years. Herein, a series of ferrocene-based tetradentate ligands were developed and applied in Ir-catalysed asymmetric hydrogenation of ketone. The hydrolytic ring-opening of the oxazoline moiety of ligand f-amphox leads to the accidental discovery of a highly efficient and enantioselective tetradentate ligand f-phamidol which showed extraordinarily high reactivity and enantioselectivity (up to 99% yield, up to >99% ee and up to 1,000,000 TON). In addition, two types of other tetradentate ligands f-phamida and f-phamide were also synthesized and evaluated.

Water-soluble meso-ester substituted BODIPY with aggregation-induced emission property for ratiometric detection of carboxylesterases in living hepatoma cell

The sensing of carboxylesterases (CESs) activity in living systems is of great importance for drug design and biomedical research. Herein, water-soluble AIE-active fluorescent organic nanoparticles (2B3OTs) containing hydrophilic lactose and hydrophobic BODIPY-conjugated tetraphenylethene moieties were rationally designed for ratiometrically fluorescent sensing of CESs with the meso-ester BODIPY as the recognition unit. 2B3OTs were cell membrane permeable and successfully applied to detect the real activities of endogenous CESs in living cells. More importantly, 2B3OTs could preferentially recognize hepatoma cells rather than normal liver cells, since the lactose is an efficient ligand for asialoglycoprotein receptors which are over expressed in tumor liver cells. It is first time that water-soluble AIE-active fluorescence organic nanoparticle were designed and utilized for real-time sensing of CESs activities in living cells.

Surface chemistry modification of core-shell structured SiO2@LaOF:Eu3+/Li+ nanophosphors for advanced forensic applications

The fabrication of core–shell structured SiO 2 @LaOF:Eu 3+ , Li + nanophosphors and its surface functionalization with oleic acid (OA) by an ultrasonication route are reported. The X-ray diffraction profiles were well indexed to the tetragonal phase of LaOF. The energy band gap of the prepared samples was found in the range ∼4.32–4.21 eV. The morphological studies evidenced the spherical core–shell structure of the prepared nanophosphors. The photoluminescence emission spectra were found to consist of characteristic emission peaks at ∼591 nm ( 5 D 0 → 7 F 1 ), 610 nm ( 5 D 0 → 7 F 2 ), 651 nm ( 5 D 0 → 7 F 3 ) and 707 nm ( 5 D 0 → 7 F 4 ). The enhancement of about 3 times (3-fold) of the photoluminescence emission in the surface functionalized samples is ascribed as due to the efficient ligand energy transfer. The powder dusting technique was adopted to visualize the latent fingerprints using nanophosphor on several porous and non-porous surfaces under sunlight and ultraviolet (254 nm) light excitation. The developed fingerprints display the high sensitivity, selectivity and contrast by enabling up to two levels of friction ridge details. The above-mentioned results revealed that the surface functionalized core–shell structured nanophosphor can be successfully engaged in the area of solid state display and forensic science applications. • Intense red emitting surface functionalized core–shell SiO 2 @LaOF:Eu 3+ ,Li + nanophosphors via grafting oleic acid. • The 3-fold enhancement in the PL emission upon surface functionalized samples due to efficient ligand energy transfer. • Well defined fluorescence fingerprint images on variety of surfaces by revealing type I-II ridge characteristics. • Developed latent fingerprints shows superior contrast, sensitivity, selectivity and negligible background hindrance. • Fabricated invisible security ink and make it highly suitable for dip-pen mode.