Accessible Surface Research Articles

Enhancing Efficiency and Stability in Carbon-Based Perovskite Solar Cells by Double Passivation with Ultralow-Cost Coal-Derived Graphene and Its Derivatives.

Coal-derived carbon nanomaterials possess numerous superior features compared to other classic carbon, such as readily accessible surfaces, tunable pore structure, and facile and precise surface functionalization. Therefore, the controllable preparation of coal-derived carbon nanomaterials is anticipated to be of great significance for the performance improvement and commercialization process of carbon-based perovskite solar cells (C-PSCs). In this study, we successfully synthesized highly stable and commercially valuable graphene oxide (GO) and reduced graphene oxide (rGO) utilizing coal. Compared to traditional methods and commercial graphene, the chemical oxidation and pyrolysis process used in this study is mild and simple, offering the advantages of controlled composition and the absence of other impurities. GO or rGO was incorporated into the top of the SnO2 electron transport layer (ETL) of C-PSCs. Under optimized conditions and ultraviolet-ozone (UVO) irradiation, the ultimate power conversion efficiency (PCE) increased from the unmodified 12.4 to 14.04% (based on rGO) and 15.18% (based on GO), representing improvements of 22 and 31%, respectively. The improved photovoltaic performance is mainly owing to enhanced charge transport capabilities, denser interfacial contacts, improved carrier separation properties, increased conductivity, and abundance of hydrophilic functional groups in GO, which can form more stable hydrogen bonds with SnO2. After being stored at room temperature and ambient humidity for 30 days, the modified, unpacked devices retained 87% of the highest power conversion efficiency (PCE). This study introduces a practical and manageable method to enhance the performance of C-PSCs by using functional carbon nanomaterials derived from coal.

Best practices in the characterization of bulk catalyst properties

Bulk characterization of a solid provides us with a spatially-averaged description of its physical and chemical properties. These properties are not site-specific, but they are critical for categorizing materials and understanding their catalytic performance. Important bulk chemical properties include elemental composition, crystal structure, atomic coordination environment, and the oxidation states of elements comprising the catalyst. Significant physical properties include accessible surface area, pore volume, pore diameter, and particle size distributions that exist at the various length scales of catalysis. Each physicochemical property is sensitive to the conditions employed for catalyst synthesis, storage, pre-treatment, activation, and characterization. Thus, it is imperative that authors fully describe materials and methods in publications as this metadata provides context for observed phenomena and allows others to recreate the exact conditions that are essential for reproducibility. Such protocols are necessary for a meaningful interpretation of differences in catalyst performance observed across laboratories. This perspective article defines bulk characterization, provides guidance on bulk characterization methods, and emphasizes important considerations and best practices. Our aim is to build a more nuanced understanding of catalyst characterization. We hope that awareness and application of the principles outlined herein will improve rigor and reproducibility in catalysis science.

Hierarchical nanocomposites of redox covalent organic frameworks nanowires anchored on graphene sheets for super stability supercapacitor

Covalent organic frameworks (COFs) have shown significant potential as ideal electrode materials for supercapacitors (SCs) due to their highly accessible surface areas and tunable active sites. However, their poor electrochemical properties hinder their application prospects in electrochemical energy storage devices. Herein, we successfully synthesized two-dimensional COF (TpPa-(OH)2) nanowires anchored on the surface of reduced graphene oxide (TpPa-(OH)2/rGO) using a facile hydrothermal method in aqueous solution. The anchored COFs nanowires effectively prevent graphene sheets from stacking, thereby enhancing the electronic double layer capacitor of rGO and introducing pseudo-capacitance contributed by the redox COFs. Additionally, rGO's inherent conductivity facilitates electron transfer and ion migration, improving electrochemical properties. By regulating the content ratio of graphene and COF, the optimal TpPa-(OH)2/rGO shows obvious COFs nanowires structure anchored on graphene sheets and exhibits exceptional electrochemical performance, with a high specific capacitance of 371.1 F/g at 0.5 A/g and excellent cycle stability of 93% after 20,000 cycles at 10 A/g. Furthermore, we assembled symmetric SCs (SSCs) using TpPa-(OH)2/rGO-3, achieving a specific capacitance of 197.1 F/g at 0.2 A/g and delivering a maximum energy density of 16.6 Wh/kg at a power density of 158.7 W/kg. These results unambiguously indicate the significant potential of TpPa-(OH)2/rGO as a high-performance electrode material in energy-storage devices.

Molecular dynamics of structural effects of reactive carbonyl species derivate of lipid peroxidation on bovine serum albumin

BackgroundSerum albumin is the most abundant protein in the Mammalia blood plasma at where plays a decisive role in the transport wide variety of hydrophobic ligands. BSA undergoes oxidative modifications like the carbonylation by the reactive carbonyl species (RCSs) 4-hydroxy-2-nonenal (HNE), 4 hydroxy-2-hexenal (HHE), malondialdehyde (MDA) and 4-oxo-2-nonenal (ONE), among others. The structural and functional changes induced by protein carbonylation have been associated with the advancement of neurodegenerative, cardiovascular, metabolic and cancer diseases. MethodsTo elucidate structural effects of protein carbonylation with RCSs on BSA, parameters for six new non-standard amino acids were designated and molecular dynamics simulations of its mono‑carbonylated-BSA systems were conducted in the AMBER force field. Trajectories were evaluated by RMSD, RMSF, PCA, RoG and SASA analysis. ResultsAn increase in the conformational instability for all proteins modified with local changes were observed, without significant changes on the BSA global three-dimensional folding. A more relaxed compaction level and major solvent accessible surface area for modified systems was found. Four regions of high molecular fluctuation were identified in all modified systems, being the subdomains IA and IIIB those with the most remarkable local conformational changes. Regarding essential modes of domain movements, it was evidenced that the most representatives were those related to IA subdomain, while IIIB subdomain presented discrete changes. ConclusionsRCSs induces local structural changes on mono‑carbonylated BSA. Also, this study extends our knowledge on how carbonylation by RCSs induce structural effects on proteins.

The strategy of three-dimensional Covalent Organic Frameworks to exclude dye contaminants in aqueous solutions

The development of effective solid adsorbents is necessary to remove organic pollutants from wastewater in response to the global water crisis. The present study investigates the adsorption behavior of dye pollutants on a 1, 3, 6, 8-tetrakis (4formylphenyl) pyrene (TFPPy) for the self-assembly of an innovative three-dimensional (3D) covalent organic frameworks (COFs). Molecular dynamics (MD) and the well-tempered metadynamics simulation were used to evaluate the ability of COFs to adsorb seven types of dye pollutants (DPs). These include methyl orange (MO), gentian violet (GV), brilliant green (BG), tolonium chloride (TC), methylene blue (MB), anionic congo red (CR), and rhodamine B (Rh B). To examine this process, several descriptors are calculated from the simulation trajectories, including interaction energies, root-mean-square deviation, radial distribution function, solvent-accessible surface area, mean square displacement, and the number of hydrogen bonds to figure out the process. After analyzing the data, it was found that the MO/COFs system displayed exceptional stability. It was confirmed by a significant value of −448.54 KJmol−1 for total interaction energy. The density profile of dye molecules in the MO and Rh B-COFs systems exhibits the highest peaks at approximately 325.79, and 26.75 kg/m³, respectively. The free energy values for the DPs/COFs complexes at their global minima reached about, −512.127, −435.603, −381.244, −300.313, and −283.230 kJmol-1 for MO/GV/BG/TC/ and Rh B with the COFs, respectively. The nature of the design of TFFPy-COF’s unique, ultrafast kinetics, high adsorption capacity, and good reusability endow them with great potential for removing dyes in an aqueous environment.

The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity.

The generally observed decrease of the electrostatic energy in the complex with increasing solvent polarity has led to the assumption that the stability of the complexes with ion-pair hydrogen bonds decreases with increasing solvent polarity. Besides, the smaller solvent-accessible surface area (SASA) of the complex in comparison with the isolated subsystems results in a smaller solvation energy of the latter, leading to a destabilization of the complex in the solvent compared to the gas phase. In our study, which combines Nuclear Magnetic Resonance, Infrared Spectroscopy experiments, quantum chemical calculations, and molecular dynamics (MD) simulations, we question the general validity of this statement. We demonstrate that the binding free energy of the ion-pair hydrogen-bonded complex between 2-fluoropropionic acid and n-butylamine (CH3CHFCOO-…NH3But+) increases with increased solvent polarity. This phenomenon is rationalized by a substantial charge transfer between the subsystems that constitute the ion-pair hydrogen-bonded complex. This unexpected finding introduces a new perspective to our understanding of solvation dynamics, emphasizing the interplay between solvent polarity and molecular stability within hydrogen-bonded systems.

Exotic self-assembly of hard spheres in a morphometric solvent

The self-assembly of spheres into geometric structures, under various theoretical conditions, offers valuable insights into complex self-assembly processes in soft systems. Previous studies have utilized pair potentials between spheres to assemble maximum contact clusters in simulations and experiments. The morphometric approach to solvation free energy that we utilize here goes beyond pair potentials; it is a geometry-based theory that incorporates a weighted combination of geometric measures over the solvent accessible surface for solute configurations in a solvent. In this paper, we demonstrate that employing the morphometric model of solvation free energy in simulating the self-assembly of sphere clusters results, under most conditions, in the previously observed maximum contact clusters. Under other conditions, it unveils an assortment of extraordinary sphere configurations, such as double helices and rhombohedra. These exotic structures arise specifically under conditions where the interactions take multibody potentials into account. This investigation establishes a foundation for comprehending the diverse range of geometric forms in self-assembled structures, emphasizing the significance of the morphometric approach in this context.

Advancements in Noble Metal-Decorated Porous Carbon Nanoarchitectures: Key Catalysts for Direct Liquid Fuel Cells.

Noble-metal nanocrystals have emerged as essential electrode materials for catalytic oxidation of organic small molecule fuels in direct liquid fuel cells (DLFCs). However, for large-scale commercialization of DLFCs, adopting cost-effective techniques and optimizing their structures using advanced matrices are crucial. Notably, noble metal-decorated porous carbon nanoarchitectures exhibit exceptional electrocatalytic performances owing to their three-dimensional cross-linked porous networks, large accessible surface areas, homogeneous dispersion (of noble metals), reliable structural stability, and outstanding electrical conductivity. Consequently, they can be utilized to develop next-generation anode catalysts for DLFCs. Considering the recent expeditious advancements in this field, this comprehensive review provides an overview of the current progress in noble metal-decorated porous carbon nanoarchitectures. This paper meticulously outlines the associated synthetic strategies, precise microstructure regulation techniques, and their application in electrooxidation of small organic molecules. Furthermore, the review highlights the research challenges and future opportunities in this prospective research field, offering valuable insights for both researchers and industry experts.

Morphological Transformation and Surface Engineering of Glycovesicles Driven by Bioinspired Hydrogen Bonds of Nucleobases.

Glycopolymer-based supramolecular glycoassemblies with signal-driven cascade morphological deformation and accessible surface engineering toward bioinspired functional glycomaterials have attracted much attention due to their diverse applications in fundamental and practical scenarios. Herein, we achieved the cascade morphological transformation and surface engineering of a nucleobase-containing polymeric glycovesicle through exploiting the bioinspired complementary multiple hydrogen bonds of complementary nucleobases. First, the synthesized thymine-containing glycopolymers (PGal30-b-PTAm249) are capable of self-assembling into well-defined glycovesicles. Several kinds of amphiphilic adenine-containing block copolymers with neutral, positive, and negative charges were synthesized to engineer the glycovesicles through the multiple hydrogen bonds between adenine and thymine. A cascade of morphological transformations from vesicles to ruptured vesicles with tails, to worm-like micelles, and finally to spherical micelles were observed via continuously adding the adenine-containing polymer into the thymine-containing glycovesicles. Furthermore, the surface charge properties of these glyconano-objects can be facilely regulated through incorporating various adenine-containing polymers. This work demonstrates the potential application of a unique bioinspired approach to precisely engineer the morphology and surface properties of glycovesicles for boosting their biological applications.

Molecular Dynamics Simulations of the Short-Chain Fluorocarbon Surfactant PFHXA and the Anionic Surfactant SDS at the Air/Water Interface.

The research and development of alternatives to long-chain fluorocarbon surfactants are desperately needed because they are extremely toxic, difficult to break down, seriously harm the environment, and limit the use of conventional aqueous film-forming foam fire extinguishing agents. In this study, mixed surfactant systems containing the short-chain fluorocarbon surfactant perfluorohexanoic acid (PFHXA) and the hydrocarbon surfactant sodium dodecyl sulfate (SDS) were investigated by molecular dynamics simulation to investigate the microscopic properties at the air/water interface at different molar ratios. Some representative parameters, such as surface tension, degree of order, density distribution, radial distribution function, number of hydrogen bonds, and solvent-accessible surface area, were calculated. Molecular dynamics simulations show that compared with a single type of surfactant, mixtures of surfactants provide superior performance in improving the interfacial properties of the gas-liquid interface. A dense monolayer film is formed by the strong synergistic impact of the two surfactants. Compared to the pure SDS system, the addition of PFHXA caused SDS to be more vertically oriented at the air/water interface with a reduced tilt angle, and a more ordered structure of the mixed surfactants was observed. Hydrogen bonding between SDS headgroups and water molecules is enhanced with the increasing PFHXA. The surface activity is arranged in the following order: PFHXA/SDS = 1:1 > PFHXA/SDS = 3:1 > PFHXA/SDS = 1:3. These results indicate that a degree of synergistic relationship exists between PFHXA and SDS at the air/water interface.

Taste Mechanism of Umami Molecules from Fermented Broad Bean Paste Based on In Silico Analysis and Peptidomics.

In this study, in silico analysis and peptidomics were performed to examine the generation mechanism of the umami taste of fermented broad bean paste (FBBP). Based on the information from peptidomics, a total of 470 free peptides were identified from FBBP, most of which were increased after fermentation. Additionally, the increase of the content of umami peptides, organic acids, and amino acids during fermentation contributed to the perception of umami taste in FBBP. Molecule docking results inferred that these umami molecules were easy to connect with Ser, Glu, His, and Gln in the T1R3 subunit through hydrogen bonds and electrostatic interaction force. The binding sites His145, Gln389, and Glu301 particularly contributed to the formation of the ligand-receptor complexes. The aromatic interaction, hydrogen bond, hydrophilicity, and solvent-accessible surface (SAS) played key roles in the receptor-peptide interaction. Sensory evaluation and electronic tongue results showed that EDEDE, DLSESV, SNGDDE, DETL, CDLSD, and TDEE screened from FBBP had umami characteristics and umami-enhancing effects (umami threshold values ranging from 0.131 to 0.394 mmol/L). This work provides new insight into the rapid and efficient screening of novel umami peptides and a deeper understanding of the taste mechanisms of umami molecules from FBBP.

A Three-Dimensional AgNPs/TiO2/Ti3C2Tx Composite for Label-Free Thrombin Aptamer Sensor

A one-step hydrothermal method was employed to synthesize a three-dimensional (3D) AgNPs/TiO2/Ti3C2Tx composite. Hydrothermal conditions were used to promote the growth of TiO2 nanorods on the Ti3C2Tx sheet, resulting in the formation of a three-dimensional composite nanomaterial. Glutamic acid served as both a reducing agent and a stabilizer to load Ag nanoparticles (AgNPs) onto the 3D composite nanomaterial. The structure of the composite material provided a large accessible surface area, facilitating the anchoring of Ag NPs. Thrombin aptamers were then linked to Ag NPs through Ag-S bonds, establishing a sensitive and label-free aptasensor for thrombin detection. The proposed aptasensor demonstrated excellent electrochemical performance, with a broad linearity range of 5.0 fM to 500 nM and a relatively low detection limit of 2.0 fM (S/N = 3). These findings indicate the potential of Ag NPs/TiO2/Ti3C2Tx in the development of promising electrochemical biosensors.

Ultrasmall Pd nanocrystals confined into Co-based metal organic framework-decorated MXene nanoarchitectures for efficient methanol electrooxidation

The natural scarcity and insufficient utilization of noble metal-based catalysts bring a heavy block in the way of the widespread applications of direct methanol fuel cells. Herein, we propose a feasible bottom-up approach to the construction of ultrasmall Pd nanocrystals confined into Co-based metal organic framework-decorated Ti3C2Tx MXene (Pd/MOF-MX) nanoarchitectures via a controllable solvothermal process. The ultrathin MXene nanolamellas and porous Co-based MOFs constitute an ideal hybrid carrier with high electron conductivity and large accessible surface areas, which not only facilitates the size restriction and uniform dispersion of Pd nanocrystals, but also ameliorates their intrinsic catalytic activity through the direct electronic interactions. By virtue of the pronounced synergistic coupling effects, the newly-developed Pd/MOF-MX nanoarchitectures exhibit markedly enhanced electrocatalytic properties towards the methanol oxidation reaction, including a large electrochemically active surface area of 116.7 m2 g−1, a high mass activity of 1700.4 mA mg−1 as well as a satisfactory long-term durability, which are superior to those of traditional Pd electrocatalysts anchored on carbon blacks, carbon nanotubes, graphene, and undecorated MXene matrixes.

Investigating with molecular dynamics, self-assembly of enantiomeric forms of PLA/functionalized-PLA in different solvent conditions

Poly-lactic acid is a versatile biopolymer with excellent mechanical and biological properties, making it suitable for various industrial applications. Enantiomeric forms of PLA can self-assemble into macromolecular nanoparticles with tunable functionalities, further enhancing their potential applications. In this study, the solvated behavior of single and multiple chains of enantiomeric forms of native and functionalized PLA chains in different solvents is investigated via MD simulations to understand the molecular level interactions between them. Self-assembled polymeric structures are analyzed based on the evaluation of their radius of gyration and solvent accessible surface area. Molecular interactions between PLA-PLA and PLA-solvent are explored by examining the number of inter-molecular h-bonds, radial distribution functions and PLA-solvent vdW/coulombic interactions. Outcomes provide insights into the comparative stability of PLA enantiomeric forms in different solvents, the role of solvents in self-assembly, the anticipated impact of functionalization on the self-assembly process and the favorability of stereocomplexation in different solvents.

GEFormerDTA: drug target affinity prediction based on transformer graph for early fusion

Predicting the interaction affinity between drugs and target proteins is crucial for rapid and accurate drug discovery and repositioning. Therefore, more accurate prediction of DTA has become a key area of research in the field of drug discovery and drug repositioning. However, traditional experimental methods have disadvantages such as long operation cycles, high manpower requirements, and high economic costs, making it difficult to predict specific interactions between drugs and target proteins quickly and accurately. Some methods mainly use the SMILES sequence of drugs and the primary structure of proteins as inputs, ignoring the graph information such as bond encoding, degree centrality encoding, spatial encoding of drug molecule graphs, and the structural information of proteins such as secondary structure and accessible surface area. Moreover, previous methods were based on protein sequences to learn feature representations, neglecting the completeness of information. To address the completeness of drug and protein structure information, we propose a Transformer graph-based early fusion research approach for drug-target affinity prediction (GEFormerDTA). Our method reduces prediction errors caused by insufficient feature learning. Experimental results on Davis and KIBA datasets showed a better prediction of drugtarget affinity than existing affinity prediction methods.

The Roles of Impurities and Surface Area on Thermal Stability and Oxidation Resistance of BN Nanoplatelets.

This study considers the influence of purity and surface area on the thermal and oxidation properties of hexagonal boron nitride (h-BN) nanoplatelets, which represent crucial factors in high-temperature oxidizing environments. Three h-BN nanoplatelet-based materials, synthesized with different purity levels and surface areas (~3, ~56, and ~140 m2/g), were compared, including a commercial BN reference. All materials were systematically analyzed by various characterization techniques, including gas pycnometry, scanning electron microscopy, X-ray diffraction, Fourier-transform infrared radiation, X-ray photoelectron spectroscopy, gas sorption analysis, and thermal gravimetric analysis coupled with differential scanning calorimetry. Results indicated that the thermal stability and oxidation resistance of the synthesized materials were improved by up to ~13.5% (or by 120 °C) with an increase in purity. Furthermore, the reference material with its high purity and low surface area (~4 m2/g) showed superior performance, which was attributed to the minimized reactive sites for oxygen diffusion due to lower surface area availability and fewer possible defects, highlighting the critical roles of both sample purity and accessible surface area in h-BN thermo-oxidative stability. These findings highlight the importance of focusing on purity and surface area control in developing BN-based nanomaterials, offering a path to enhance their performance in extreme thermal and oxidative conditions.

Unrevealing the influence of reagent properties on disruption and digestibility of lignocellulosic biomass during alkaline pretreatment

Beyond the conventional consideration of pretreatment severity (PS) responsible for biomass disruption, the influence of reagent properties on biomass (LCB) disruption is often overlooked. To investigate the LCB disruption as a function of reagent properties, reagents with distinct cations (NaOH and KOH) and significantly higher delignification potential were chosen. NaOH solution (3 % w/v) with a measured pH of 13.05 ± 0.01 is considered the reference, against which a KOH solution (pH = 13.05 ± 0.01) was prepared for LCB pretreatment under the same PS. Despite comparable lignin content, varying glucose yield of NaOH (68.76 %) and KOH (46.88 %) pretreated residues indicated the presence of heterogeneously disrupted substrate. Holocellulose extracted from raw poplar (ASC, control) and alkaline pretreated residues (C-NaOH and C-KOH) were analyzed using HPLC, XRD, SEM, TGA/DTG, XPS, and 13CP MAS NMR to investigate the pretreatment-induced structural modification. Results revealed that, despite the same pretreatment severity, better disruption in C-NaOH (higher accessible fibril surface and less-ordered region) leading to higher digestibility than C-KOH, likely due to the smaller ionic radius of Na+, facilitates better penetration into dense LCB matrix. This study elucidates the importance of considering the reagent properties during LCB pretreatment, eventually enhancing consciousness while selecting reagents for efficient LCB utilization.

Diastereoselective Hydrogenation of Tetrasubstituted Olefins using a Heterogeneous Pt-Ni Alloy Catalyst.

Stereoselective hydrogenation of tetrasubstituted olefins is an attractive method to access compounds with two contiguous stereocenters. However, homogeneous catalysts for enantio- and diastereoselective hydrogenation exhibit low reactivity toward tetrasubstituted olefins due to steric crowding between the ligand scaffold and the substrate. Monometallic heterogeneous catalysts, on the other hand, provide accessible surface active sites for hindered olefins but exhibit unpredictable and inconsistent stereoinduction. In this work, we develop a Pt-Ni bimetallic alloy catalyst that can diastereoselectively hydrogenate unactivated, sterically-bulky tetrasubstituted olefins, utilizing the more oxophilic Ni atoms to adsorb a hydroxyl directing group and direct facially-selective hydrogen addition to the olefin via the Pt atoms. Structure-activity studies on several Pt-Ni compositions underscore the importance of exposing a uniform PtNi alloy surface to achieve high diastereoselectivity and minimize side reactions. The optimized Pt-Ni/SiO2 catalyst exhibits good functional group tolerance and broad scope for tetrasubstituted olefins in a cyclopentene scaffold, generating cyclopentanol products with three contiguous stereocenters. The synthetic utility of the method is demonstrated in a four-step synthesis of (1R,2S)-(+)-cis-methyldihydrojasmonate with high yield and enantiopurity.

A review of current practices on lead ions removal from different aqueous streams

Toxic heavy metals like Lead are destructive to humans and the environment when existing above their threshold limits. Several conventional lead abatement methods are used in wastewater treatment plants to restore the ecology, food supply, and human and animal health. Many tactics are used to remove harmful Pb metals, like ion exchange, chemical precipitation, membrane filtration, and coagulation. These have a few principal approaches for removing metal ions from used water. Rapid developments in tailor-made materials science have proved to remove Lead metal using ion exchange resins, zeolite, polymeric membranes, and ionic liquids due to their low cost, surface accessibility, and unique benefits. This review paper has studied the detailed benefits and shortcomings of removing lead ions from wastewater using numerous materials, processes of production, possibly destructive properties on public health, and potential hybrid routes. In addition, this work observes the present advancements and developments in lead mitigation tools using different techniques for the past five years. Furthermore, this research review opens up to study of other materials' diverse applications in removal processes.

Abstract 2345: Docking and molecular dynamic simulations of mithramycin against Sp1, Sp3, and survivin

Abstract Purpose: Therapeutic targeting of transcription factors, Specificity protein (Sp)1 and Sp3 and their downstream effectors, such as survivin, are studied in various cancers. Due to role in in poorer cancer prognoses in several cancers their downregulation has been investigated as an effective treatment approach. Mithramycin (Mit) showed innate anti-cancer properties by targeting Sp proteins through GC/GT DNA binding interference. Recent studies have given new insights into further mechanisms of action of Mit, however in-depth binding and mechanistic studies are lacking. Our objective is to investigate Mit’s specific binding interactions with Sp1, Sp3, and survivin. Methods: Protein structures and sequences for Sp1, Sp3, and survivin (ID: P08047, Q02447, and O153392, respectively) were retrieved from UniProtKB database. Experimental predicted structures for Sp1 and Sp3 were obtained from AlphaFold. Sequence lengths of Sp1 and Sp3 were 785 and 781 amino acids (aa), domain regions of Sp1 (619-785) and Sp3 (461-781) were note. Survivin structure was obtained from PDB and was comprised of 142 aa. Co-crystallized compounds were removed during analyses using BIOVIA Discovery Studio 4.5 Visualizer. Prediction of binding sites and docking were performed using CASTp, GHECOM, DEPTH tools, glide, and AutoDock 4.2 software. Energy minimization and Molecular dynamics simulations were performed in the Schrödinger suite. Results: Binding sites were identified for Sp1, Sp3, and survivin. Simulated docking demonstrated multiple binding complexes and varying binding energies. The most efficient binding was seen with Sp1 and Sp3. RMSF and RMSD simulations revealed stabilization of Sp1-, Sp3-, and survivin-Mit complexes. This shows Mithramycin can potentially inhibit all three proteins, with slightly more stability with Sp1 and Sp3. Radius of gyration (rGyr), H-bond analysis, and solvent accessible surface area (SASA) support docking findings with Mit-protein complexes remaining stable in the binding pocket, forming new H-bonds, and altering hydrophilic and hydrophobic interaction areas. Conclusion: Our findings warrant further in vitro testing of the ability of Mit to interact with a wider range of oncogenic targets. While we only tested the ability of Mit to interact with Sp1, Sp3 and survivin, similar model can be used to evaluate the interaction with other critical proteins associated with cancer and to further elucidate mechanisms of action. These finding are crucial to understanding base mechanistic abilities and can be useful to test additional agents for their ability to interact with Sp1 or survivin. Citation Format: Christoffer Briggs Lambring, Santosh K. Behera, Riyaz Basha. Docking and molecular dynamic simulations of mithramycin against Sp1, Sp3, and survivin [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2024; Part 1 (Regular Abstracts); 2024 Apr 5-10; San Diego, CA. Philadelphia (PA): AACR; Cancer Res 2024;84(6_Suppl):Abstract nr 2345.