Spectroscopic Methods Research Articles

Detecting rare earth elements using EnMAP hyperspectral satellite data: a case study from Mountain Pass, California

Rare earth elements (REEs) exhibit diagnostic absorption features in the visible-near infrared region, enabling their detection and identification via spectroscopic methods. Satellite-based remote sensing mapping of REEs, however, has not been attainable so far due to the necessity for high-quality hyperspectral data to resolve their narrow absorption features. This research leverages EnMAP hyperspectral satellite data to map REEs in Mountain Pass, California—a mining area known to host bastnaesite-Ce ore in sövite and beforsite carbonatites. By employing a polynomial fitting technique to characterize the diagnostic absorption features of Neodymium (Nd) at ∼740 and ∼800 nm, the surface occurrence of Nd was successfully mapped at a 30m pixel resolution. The relative abundance of Nd was represented using the continuum-removed area of the 800 nm feature. The resulting map, highlighting hundreds of anomalous pixels, was validated through laboratory spectroscopy, surface geology, and high-resolution satellite imagery. This study marks a major advancement in REE exploration, demonstrating for the first time, the possibility of directly detecting Nd in geologic environments using the EnMAP hyperspectral satellite data. This capability can offer a fast and cost-effective method for screening Earth’s surfaces for REE signature, complementing the existing exploration portfolio and facilitating the discovery of new resources.

Self-Assembled Nanostructure of Ionic Sn(IV)porphyrin Complex Based on Multivalent Interactions for Photocatalytic Degradation of Water Contaminants.

[Sn(H2PO4)2(TPyHP)](H2PO4)4∙6H2O (2), an ionic tin porphyrin complex, was synthesized from the reaction of [Sn(OH)2TPyP] (1) with a dilute aqueous solution of a polyprotic acid (H3PO4). Complex 2 was fully characterized using various spectroscopic methods, such as X-ray single-crystal crystallography, 1H NMR spectroscopy, elemental analysis, FTIR spectroscopy, UV-vis spectroscopy, emission spectroscopy, EIS mass spectrometry, PXRD, and TGA analysis. The crystal structure of 2 reveals that the intermolecular hydrogen bonds between the peripheral pyridinium groups and the axially coordinated dihydrogen phosphate ligands are the main driving force for the supramolecular assembly. Simultaneously, the overall association of these chains in 2 leads to an open framework with porous channels. The photocatalytic degradation efficiency of methyl orange dye and tetracycline antibiotic by 2 was 83% within 75 min (rate constant = 0.023 min-1) and 75% within 60 min (rate constant = 0.018 min-1), respectively. The self-assembly of 2 resulted in a nanostructure with a huge surface area, elevated thermodynamic stability, interesting surface morphology, and excellent catalytic photodegradation performance for water pollutants, making these porphyrin-based photocatalytic systems promising for wastewater treatment.

VOC-Certifire: Certifiably Robust One-Shot Spectroscopic Classification via Randomized Smoothing.

Spectroscopic methods are advantageous for gas detection with applications ranging from safety to operational efficiency. Despite the potential of laser-based sensors, real-world challenges, such as noise, interference and unseen conditions, hinder the accurate identification of species. The use of conventional machine learning (ML) models is constrained by extensive data requirements and their limited adaptability to new conditions. Although augmentation-based strategies have proven to improve the robustness of machine learning models, they still do not offer a complete defense. To address these challenges, this study focuses on three primary goals: first, to detect pressure-induced spectral broadening using simple yet effective augmentations; second, to bypass the need for extensive data sets by deploying a one-shot learning approach that can identify up to 12 volatile organic compounds (VOCs); and third, to provide a provable certification for the one-shot learning model predictions via randomized smoothing. To assess the effectiveness of our proposed augmentations and randomized smoothing, we perform a comparative study with four distinct models: VOC-net, VOC-lite, VOC-plus, and VOC-certifire. Remarkably, the one-shot learning model proposed herein, VOC-certifire, delivers predictions that match the baseline model VOC-net. The VOC-certifire predictions not only exhibit robustness and reliability but are also certified within a predefined norm radius. Such a certification is particularly useful for gas detection, where the robustness, precision and consistency are key to well-informed decision-making.

Unlocking the Multistage Redox Property of Graphenic Radicals by π‐Extension

AbstractDelocalized organic π‐radicals are intrinsically amphoteric redox systems; however, achieving their multistage redox capability presents a challenge. In addition, their instability often hampers their synthesis, isolation, and characterization. Herein, we report the synthesis of a stable π‐extended nanographene π‐radical (NR1) and its isolation in the crystalline form. NR1 exhibits an unusual four‐stage amphoteric redox behavior, as revealed by cyclic voltammetry measurements. The stable charged species, including a cation and a radical dication, are characterized using spectroscopic methods. This study demonstrates that π‐extension could serve as a viable approach to unlock the multistage redox ability of delocalized organic radicals.

Unlocking the Multistage Redox Property of Graphenic Radicals by π-Extension.

Delocalized organic π-radicals are intrinsically amphoteric redox systems; however, achieving their multistage redox capability presents a challenge. In addition, their instability often hampers their synthesis, isolation, and characterization. Herein, we report the synthesis of a stable π-extended nanographene π-radical (NR1) and its isolation in the crystalline form. NR1 exhibits an unusual four-stage amphoteric redox behavior, as revealed by cyclic voltammetry measurements. The stable charged species, including a cation and a radical dication, are characterized using spectroscopic methods. This study demonstrates that π-extension could serve as a viable approach to unlock the multistage redox ability of delocalized organic radicals.

Analysis of dissolved organic matter characteristics in pharmaceutical wastewater via spectroscopy combined with Fourier-transform ion cyclotron resonance mass spectrometry

Studying the changes in organic matter and characteristic pollutants during the treatment of penicillin-containing pharmaceutical wastewater, which can be reflected by changes in dissolved organic matter (DOM), is crucial for improving the effectiveness of wastewater treatment units and systems. Herein, water quality indicators, spectroscopic methods, and Fourier-transform ion cyclotron resonance mass spectrometry were utilized to characterize the general molecular compositions and specific molecular changes in DOM during the treatment of typical penicillin-containing pharmaceutical wastewater, including in each of the influent, physicochemical treatment, biological treatment, oxidation treatment, and effluent stages. The influent exhibited a high organic matter content (concentration of dissolved organic carbon >10,000 mg·L−1), its DOM mainly contained protein- and lignin-like substances composed of CHON and CHONS molecules, and the relative intensity (RI) of penicillin was extremely high (RI = 0.220). Compared with the influent, the abundance of CHON and CHONS molecules detected after physicochemical treatment decreased by 70.3 % and 62.5 %, respectively, and the RI of penicillin decreased by 85.5 %. Biological treatment caused substantial changes in DOM components through oxidation, dealkylation, and denitrification reactions, accounting for 36.8 %, 28.9 %, and 14.8 % of the total identified reactions, respectively. Additionally, lignin-like substances were generated in large quantities, the overall humification level significantly increased, and the RI value increased for the penicillin intermediate, 6-aminopenicillanic acid (6-APA). Oxidation treatment effectively removed phosphorus-containing substances and some lignin-like substances produced by biological treatment; however, it was not effective in removing characteristic pollutants such as 6-APA. Such characteristic substances continued to be present in the effluent, and the DOM mainly contained protein- and humus-like substances, accounting for 30.8 % and 47.3 %, respectively. The study findings reveal the changes in organic matter and characteristic pollutants during the treatment of penicillin-containing wastewater from the perspective of the general molecular composition and specific molecular changes in DOM, providing support for further exploration of wastewater treatment mechanisms and improvements in treatment unit efficiency.

The evolution of structural characteristics and redox properties of humin during the composting of sludge and corn straw.

Humins (HMs), the insoluble faction of humic substances (HSs), play a pivotal role in the bioremediation of pollutants by acting as electron shuttles that modulate the interactions between microorganisms and pollutants. This crucial function is intricately linked to their structural composition and electron transfer capabilities. However, the dynamics of the electron transfer capacity (ETC) of HM extracted during the composting process and its determinants have yet to be fully elucidated. This study undertakes a comprehensive analysis of the ETC of HM derived from composting, employing electrochemical techniques alongside spectroscopic methods and elemental analysis to explore the influencing factors, including the electron accepting capacity (EAC), electron donating capacity (EDC), and electron reversible rate (ERR). Our findings reveal substantial variations in the EAC and EDC of HM throughout the composting process, with EAC values ranging from 133.03-220.98 μmol e- gC-1 and EDC values from 111.17-229.33 μmol e- gC-1. Notably, the composting process enhances the ERR and EDC of HM while diminishing their EAC. This shift is accompanied by an augmented presence of aromatic structures, polar functional groups, quinones, and nitrogen - and sulfur-containing moieties, thereby boosting the HM's EDC. Conversely, the reduction in EAC is associated with a decline in lignin carbon content and the abundance of oxygen-containing moieties, as well as the diminishment of visible fulvic-like and protein-like substances within HM. Importantly, humic-like substances and nitrogen-containing moieties within HM demonstrated the capacity for repeated electron transfer, underscoring their significance in the context of environmental remediation.

Organic Heterostructures with Dendrimer Based Mixed Layer for Electronic Applications.

Recently, much research has focused on the search for new mixed donor-acceptor layers for applications in organic electronics. Organic heterostructures with layers based on the generation 1 poly(propylene thiophenoimine) (G1PPT) dendrimer, N,N'-diisopropylnaphthalene diimide (MNDI), and a combination of the two were prepared and their electrical properties were investigated. Single layers of G1PPT and MNDI and a mixed layer (G1PPT:MNDI) were obtained via spin coating on quartz glass, silicon, and glass/ITO substrates, using chloroform as a solvent. The absorption mechanism was investigated, the degree of disorder was estimated, and the emission properties of the layers were highlighted using spectroscopic methods (UV-Vis transmission and photoluminescence). The effects of the concentration and surface topographical particularities on the properties of the layers were analyzed via atomic force microscopy. All of the heterostructures realized with ITO and Au electrodes showed good conduction, with currents of the order of mA. Additionally, the heterostructure with a mixed layer exhibited asymmetry in the current-voltage curve between forward and reverse polarization in the lower range of the applied voltages, which was more significant at increased concentrations and could be correlated with rectifier diode behavior. Consequently, the mixed-layer generation 1 poly(propylene thiophenoimine) dendrimer with N,N'-diisopropylnaphthalene diimide can be considered promising for electronic applications.

Investigation of the interaction mechanism and enzyme activity of trypsin with cerium oxide nanoparticles

In this study, the interaction mechanism and native conformational variation of trypsin (Try) affected by CeO2 nanoparticles (NPs) were systematically studied via various spectroscopic methods. The results of fluorescence spectroscopy revealed that CeO2 NPs markedly quenched the endogenous fluorescence of Try via the mechanism of static quenching. The main forces that contributed to the binding of Try and CeO2 NPs were van der Waals forces, hydrogen bonds, and electrostatic forces, as observed by the binding constants and significant thermodynamic characteristics of the two substances. The incorporation of CeO2 NPs lead to a slight change in the structure of Try, as shown by synchronized fluorescence spectroscopy, three-dimensional fluorescence spectroscopy and circular dichroism (CD) spectroscopy. Moreover, the enzyme activity of Try decreased with the addition of CeO2 NPs. This study is highly important for fully evaluating the use of CeO2 NPs in biomedical sciences and is helpful for clarifying the mechanism between Try and CeO2 NPs at the molecular level.

The hydrosilylation of allyl-modified terpenoids and malonates – New biogenic silane coupling agents for “Green Tire” production

A robust method for the synthesis of new bio-based silane coupling agents (SCAs) by iridium-catalyzed hydrosilylation of naturally-occurring terpenoids and malonates modified with allyl groups is described. Iridium catalyst promotes regio- and chemoselective addition of triethoxysilane to allyl moieties in the presence of di- and trisubstituted C=C bonds, leading to the exclusive formation of β-silylated products. The application of easily accessible and cheap terpenoid substrates in place of fossil fuel sources complies with the Agenda 2030 for Sustainable Development, established by the United Nations. All synthesized bifunctional silanes were fully characterized by spectroscopic methods. Obtained products formed a new class of SCAs based on raw materials of natural origin. They showed potential as effective, biogenic SCAs for the preparation of silica-reinforced styrene-butadiene composites with improved essential parameters (rolling resistance, dry handling predictors, and elongation at break) for the production of “Green Tires” characterized by lower fuel consumption and increased driving safety.

Discovery of a Uracil‐Derived Small Organic Ligand with Cytotoxic Effect on Human PC‐3 Cell Lines via Apoptosis

AbstractA series of novel 6‐amino‐5‐salicylidene uracils (1–19) were efficiently synthesized from the condensation reaction of 5,6‐diamino‐1,3‐dimethyluracil with substituted salicylaldehydes. The structural characterization of the compounds was performed with spectroscopic methods and elemental analysis. All compounds were evaluated for their in vitro cytotoxic activity against PC‐3 (human prostate adenocarcinoma), A549 (human alveolar adenocarcinoma) and SHSY‐5Y (human neuroblastoma) cancer cell lines. 3,5‐di‐tert‐Butylsalicylaldehyde derived salicylideneuracil (6ASU‐8) showed promising cytotoxic activity against PC‐3 cells with an IC50 value of 1.53±1.01 μM, compared to doxorubicin, which had an IC50 value of 3.77±1.34 μM. 6ASU‐8 induced cell cycle arrest at the G2/M phase and promoted apoptosis in PC‐3 cells (p<0.05*). Molecular docking results supported the experimental data, indicating that 6ASU‐8 is more effective than doxorubicin. Additionally, in silico ADME analysis revealed that 6ASU‐8 possesses acceptable predictive physicochemical properties.

Novel Cosmetic Ingredient CS-AA Polyion Complex and Skin Moisturizing Effect.

The study explored the enhanced skin moisturizing capabilities and moisture retention effects achieved by forming a polyion complex using sulfated glycosaminoglycan (GAG), specifically chondroitin sulfate (CS), and amino acids (AA) such as glutamine (Q) and arginine (R). The overall hydration effect of this CS-AA complex was examined. After analyzing the CS-AA polyion complex structure using spectroscopic methods, the ex vivo moisture retention ability was assessed under dry conditions using porcine skin samples. Additionally, the efficacy of the CS-AA polyion complex in reducing transepidermal water loss (TEWL) and improving skin hydration was evaluated on human subjects using a digital evaporimeter and a corneometer, respectively. Validating a systematic reduction in particle size, the following order was observed: CS>CS/AA simple mixture>CS-AA complex based on dynamic light scattering (DLS) and transmission electron microscopy (TEM) analysis. Furthermore, observations revealed that the CS-AA complex exhibits negligible surface charge. Additionally, Fourier-transform infrared spectroscopy (FT-IR) analysis demonstrated a distinct peak shift in the complex, confirming the successful formation of the CS-AA complex. Subsequently, the water-holding effect through porcine skin was assessed, revealing a notable improvement in moisture retention (weight loss) for the CS-Q complex: 40.6% (1h), 20.5% (2h), and 18.7% (4h) compared to glycerin. Similarly, the CS-R complex demonstrated enhancements of 50.2% (1h), 37.5% (2h), and 33% (4h) compared to glycerin. Furthermore, TEWL improvement efficacy on human skin demonstrated approximately 25% improvement for both the CS-Q complex and CS-R complex, surpassing the modest 12.5% and 18% improvements witnessed with water and glycerin applications, respectively. Finally, employing a corneometer, hydration changes in the skin were monitored over 4 weeks. Although CS alone exhibited nominal alterations, the CS-Q complex and CS-R complex showed a significant increase in moisture levels after 4weeks of application. In this study, polyion complexes were successfully formed between CS, a sulfated GAG, and AA. Comparisons with glycerin, a well-known moisturizing agent, confirmed that the CS-AA complex exhibits superior moisturizing effects in various aspects. These findings suggest that the CS-AA complex is a more effective ingredient than CS or AA alone in terms of efficacy.

Bioactive secondary metabolites from an endophytic fungus Aspergillus sp. CCH-1E from Catharanthus roseus

This study focused on the bioactive secondary metabolites of an endophytic fungus Aspergillus sp. CCH-1E from Catharanthus roseus. The secondary metabolites from Aspergillus sp. CCH-1E were isolated by using various chromatographic methods [such as normal-phase and reversed-phase chromatography and high-performance liquid chromatography(HPLC)], and their structures were identified by various spectroscopic methods [e.g., ultraviolet(UV) spectroscopy, infrared(IR) spectroscopy, nuclear magnetic resonance(NMR) spectroscopy, and high-resolution electrospray ionization mass spectrometry(HR-ESI-MS)]. Twelve compounds were yielded and identified from Aspergillus sp. CCH-1E, which are chermesinone H(1), chermesinone I(2), chermesinone B(3), 8,11-didehydrochermesinone B(4), chermesinone C(5), chermesinone A(6), chevalone B(7), barbacenic acid(8), 3,6,8-trihydroxy-3,5,7-trimethyl-3,4-dihydroisocoumarin(9), 5-hydroxy-2-methoxy-7-methyl-1,4-naphthoquinone(10), 1-hydroxy-6,8-dimethoxy-3-methylanthracene-9,10-dione(11), and 7-drimen-9α,11,12-triol(12). Among them, compounds 1 and 2 are new compounds. The growth inhibition effects of all compounds were evaluated against non-small cell lung cancer cell lines A549 and NCI-H1650, as well as human cervical cancer cell line HeLa by using methylthiazolyldiphenyl-tetrazolium bromide(MTT). Compound 7 significantly inhibited the growth of three tumor cells with the IC_(50) values of 1.22-2.43 μmol·L~(-1), respectively. Compounds 1-6 showed moderate cell growth inhibition with the IC_(50) values of 16.24-35.28 μmol·L~(-1).

Glasesterterpenoids A−C: three sesterterpenoids with 7-cyclohexyldecahydronaphthalene carbon skeleton isolated from the root of Lindera glauca

Three novel sesterterpenoids glasesterterpenoids A−C (1−3), featuring an unprecedented 7-cyclohexyldecahydronaphthalene carbon skeleton, were isolated from the root of Lindera glauca (L. glauca). Their structures were elucidated by quantum chemical calculations and spectroscopic methods. The biogenetic pathway for 1−3 is proposed. In the bioassay, glasesterterpenoid C exhibited DNA topoisomerase 1 (Top1) inhibitory activity compared with the positive control, camptothecin. These findings represent the first examples of sesterterpenoids with a 7-cyclohexyldecahydronaphthalene carbon skeleton from the root of L. glauca.

Effect of polarization on spectroscopic characterization of laser produced aluminium plasma

Laser-induced breakdown spectroscopy (LIBS) is a well-established technique widely used in fundamental research and diverse practical fields. Polarization-resolved LIBS, a variant of this technique, aims to improve the sensitivity, which is a critical aspect in numerous scientific domains. In our recent work we demonstrated that the degree of polarization (DOP) in the emission depends on the spatial location and time in a nano second laser generated aluminium plasma1. Present study investigates the effect of polarized emission on the estimation of plasma parameters. The plasma parameters are estimated using the conventional spectroscopic methods such as Boltzmann plot and line intensity ratio for the estimation of electron temperature and Stark broadening for estimating the electron density. The estimated plasma temperature using Boltzmann plot method shows large errors in electron temperature for the locations where DOP is higher. However, the electron density estimated using the Stark width does not show such variation. The observed ambiguity in temperature estimation using the Boltzmann plot method appears to be a consequence of deviation from expected Maxwell Boltzmann distribution of population of the involved energy levels. These findings highlight the need of assessing the DOP of the plasma before selecting the polarization for PRLIBS or temperature estimation using Boltzmann plots in elemental analysis.

Selective cyanide ion detection using hydrazine carbothioamide probe: A fluorescence turn-on approach

This study reports the synthesis of various hydrazine carbothioamide derivatives through a Schiff base reaction, confirmed by FT-IR, NMR (1H and 13C), and HRMS spectroscopic methods. Among the synthesized derivatives, probe L ((4-fluorobenzylidene)-2-(1-phenylethylidene)hydrazine-1-carbothioamide) was identified as a highly selective fluorometric chemosensor based on its absorbance and emission spectra. Probe L showed a CN− ion-specific turn-on fluorescence response, with very little interference from other anions. Job's method established a 1:1 binding stoichiometry among probe L and the cyanide ion. The detection limits (LOD) and quantification (LOQ) were observed to be 0.639 µM and 2.116 µM, respectively. With the use of FT-IR spectroscopy, 1H NMR titration, 13C NMR and HRMS, the binding mechanism was clarified. Moreover, probe L was employed effectively for detecting CN− ions in water and food samples, highlighting its potential as a practical sensor for cyanide detection.

Functionalized Adenine-based Receptors for Monocarboxylic Acids’ Recognition

: Three receptors 1-3, built on adenine, have been synthesized, structurally characterized, and successfully employed for the recognition of monocarboxylic acids. The adenine- based receptors 1-3 have been found to bind monocarboxylic acids via the Hoogsteen (HG) binding site or the Watson-Crick (WC) binding site and form 1:1 complexes in CHCl3. Detailed binding of the receptors 1-3, in the presence of the monocarboxylic acids, corroborates that there is a distinct propensity of the HG site for aromatic carboxylic acids, for example, (S)-mandelic acid and benzoic acid. Aliphatic acids, for example, propanoic acid and rac-lactic acid, on the other hand, prefer to bind at the WC site. The monocarboxylic acid bindings to 1-3 were examined by UV–Vis, fluorescence, and 1H NMR spectroscopic methods, and DFT study.

Functionalization of ZnO nanoparticles and their antimicrobial activity: In vitro

The precipitation process was used to synthesize ZnO nanoparticles (ZnO NPs), which were functionalized with fifteen amino acids and three surfactants. X-ray diffraction (XRD), field emission scanning microscopy (FESEM) with energy-dispersive X-ray spectroscopy, Fourier transformed infrared spectroscopy (FTIR), Raman spectroscopy, and UV-Vis spectroscopy were used to evaluate the synthesized and functionalized ZnO NPs. The characterization of the produced ZnO using XRD and FESEM revealed the development of a nanoscale hexagonal crystal, and the spectroscopic methods validated the presence of IR functional groups, Raman phase mode, and UV optical absorbance. The ZnO samples that had been functionalized demonstrated deformation in a surface morphology while maintaining chemical stability. The functionalization procedure effectively increases the inhibitory efficacy of NPs against Aspergillus Niger (Accession No. MZ435922) and Aspergillus Fumigatus (Accession No. MZ435863), as demonstrated by the antifungal activity. The findings of current work provide a foundation for improving the biological activity of NPs against fungi by modifying them with active medium and boosting their anti-microorganism and antioxidant activity.

Biological activities of novel 2-pyrazolin-5-one derivatives and their toxicity on certain pests infesting field crops in laboratory conditions

A variety of highly potent derivatives of 2-pyrazoline-5-one, including chromene-3-carbohydrazide 2, 2-thioxothiazole-5-carbohydrazide 3, 2-oxopyridine-3-carbonitriles (4–6), 3-aryl-2-cyanoacrylohydrazide (7, 8), and 3-amino-5-arylpyrazole-4-carbohydrazide (9, 10), were synthesized as pesticide agents using acetohydrazide 1, a versatile and easily obtainable compound. The compounds structures were entirely ascertained utilizing different spectroscopic methods, including Fourier-transform infrared (FTIR), nuclear magnetic resonance spectroscopy, and analysis of elements. In the laboratory, we assessed the impact of nine 2-pyrazoline-5-one derivatives on the fourth larval stage of the cotton leaf worm (Spodoptera littorals), Monacha obstructa, and Tetranychus urticae adults. We used abamectin as the reference compound. The LC50 values of compound 3 for S. littorals, M. obstructa, and T. urticae are 0.90, 0.70, and 0.52 mg a.i./L, respectively. The LC50 values for the same compound for S. littorals, M. obstructa, and T. urticae are 0.80, 0.60, and 0.45 mg a.i./L, respectively. Therefore, it is a remarkably potent compound. Compound 6 exhibited lower levels of danger, as indicated by LC50 values of 1.94, 1.90, and 1.83 mg a.i./L against the three tested pests. Ten days after treatment, all three pests were moderately toxic to the remaining 2-pyrazolin-5-one derivatives, 1, 2, 4, 5, and 7–10. Conversely, the mortality rate of the tested compounds increased when the treated individuals were exposed to high concentrations. These 2-pyrazolin-5-one derivatives are suggested as suitable alternatives and foundational structures for developing novel insecticides.

Spectroscopic and computational study of molecular interaction of Pexidartinib with homologous mammalian transport proteins

Binding of biologically important molecules with plasma proteins highly influence its availability, distribution, and metabolism, and thus has great significance in determining its therapeutic efficiency. Hence, studying its interaction with plasma proteins is prime and inevitable. Herein, we have investigated the molecular interaction of Pexidartinib, a novel, primitive and highly selective therapeutical agent against CSF-1R overexpression, with human serum albumin (HSA) and bovine serum albumin (BSA) using various spectroscopic methods, docking and simulations. The intrinsic fluorescence of the proteins considerably quenched on PEX addition accompanied by a slight blue shift. The complex formation between PEX and BSA/HSA induced some alterations in the molecular milieu of the tryptophan residues. The active binding locus was found to be within the hydrophobic cavity of Sudlow site I of both BSA and HSA. The binding dynamics suggest the interplay of hydrogen bonding and hydrophobic interactions in complex stabilisation. MD simulations provides valuable insights into the dynamic facets of the molecular recognition processes involved and governs the stability factor of protein post ligand complexation.