Catalytic Reaction Research Articles

MGT: Machine Learning Accelerates Performance Prediction of Alloy Catalytic Materials.

The application of deep learning technology in the field of materials science provides a new method for predicting the adsorption energy of high-performance alloy catalysts in hydrogen evolution reactions and material discovery. The activity and selectivity of catalytic materials are mainly influenced by the properties and positions of active sites and adsorption sites. However, current deep learning models have not sufficiently focused on the importance of active atoms and adsorbates, instead placing more emphasis on the overall structure of the catalytic materials. In this paper, the overall molecular graph and a masked graph, which ignores fixed atoms, are separately input into the Masked Graph Transformer (MGT) network to enhance the model's ability to recognize key sites in catalytic reactions. Second, we introduce a nonlinear message-passing mechanism to improve the dot-product attention in the Transformer and capture the directional information on the relative positions of nodes by integrating molecular geometric information through deep tensor products. Subsequently, we constructed the NLMP-TransNet framework, which combines MPNN and Transformer and optimizes the model's learning and prediction capabilities through weight sharing and residual connections. The MGT achieves an error rate of 0.5447 eV on the small data set OC20-Ni, surpassing existing technologies. Ablation studies confirm the necessity of focusing on site features for accurate adsorption energy prediction. Code is available at https://github.com/KristinSun/OCP-MGT.git.

Catalysis under electric-/magnetic-/electromagnetic-field coupling.

The ultimate goal of catalysis is to control the cleavage and formation of chemical bonds at the molecular or even atomic level, enabling the customization of catalytic products. The essence of chemical bonding is the electromagnetic interaction between atoms, which makes it possible to directly manipulate the dynamic behavior of molecules and electrons in catalytic processes using external electric, magnetic and electromagnetic fields. In this tutorial review, we first introduce the feasibility and importance of field effects in regulating catalytic reaction processes and then outline the basic principles of electric-/magnetic-/electromagnetic-field interaction with matter, respectively. In each section, we further summarize the relevant important advances from two complementary perspectives: the macroscopic molecular motion (including translation, vibration and rotation) and the microscopic intramolecular electron state alteration (including spin polarization, transfer or excitation, and density of states redistribution). Finally, we discuss the challenges and opportunities for further development of catalysis under electric-/magnetic-/electromagnetic-field coupling.

Glass Vials Coated with Polymer‐Supported‐Catalysts as Reaction Vessels: Stir, Pour, Rinse and Reuse

AbstractLightly crosslinked polymeric gel‐supported catalysts have the potential to retain the recyclability and ease of product isolation of traditional polymer‐supported catalysts, while at the same time, they can provide greater homogeneity of catalytic sites and improved reaction rates, especially in the solvent‐swollen state. In the present study, a strategy is devised to covalently anchor a film of swellable crosslinked polymer onto a suitably surface‐derivatized glass vial, and have utilized this coating to bind to Cu, Pd, and Au catalysts; these coated vials are then utilized for azide‐alkyne click, Suzuki coupling and catalytic reduction reactions, respectively. In all cases, simply stirring the reactant mixture in the vial delivers high yields, and the vials can be rinsed and reused several times with little loss of activity. Several control experiments confirm that the catalysis largely occurred within the coated gel film and is not due to leached‐out metal in the reaction medium. Importantly, this strategy can be very useful, when adapted for critical labeling reactions of biomolecules, wherein reactions are often carried out on very small scales, and ease of product isolation with zero contamination is critical.

Photocatalytic Generation of β-Fluoroalkylated α-Carbonyl Carbocations.

Nucleophilic addition to α,β-unsaturated carbonyl compounds normally occurs at the carbonyl carbon or β-carbon. The direct α-nucleophilic addition at the α-carbon can hardly be achieved due to electronic mismatch. In this work, we report the nucleophilic addition of β-fluoroalkyl α-carbonyl carbocations that are prepared via CBZ6-induced redox-neutral photocatalysis. In this process, the photocatalytic oxidation of the β-fluoroalkyl α-carbonyl radical to the corresponding carbocation is the key step. The β-fluoroalkyl α-carbonyl radical is generated in situ by the addition of a polyfluoroalkyl radical, which is generated by the photocatalytic fragmentation of polyfluoroalkyl sulfonyl chloride, to α,β-unsaturated carbonyls. The high E00 value of CBZ6 (3.19 V vs the saturated calomel electrode), which corresponds with the absorbed photoenergy, contributes to the high catalytic reactivity.

Theoretical Design and Synthesis of Metal–Inorganic Frameworks Using Host Atom‐Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites

AbstractThe modular assembly of organic molecules commonly guides the design of metal–organic frameworks (MOFs), yet the systematic exploration of inorganic building blocks remains limited. Given the promising applications in catalytic reactions and topological materials, the study of metal–inorganic frameworks (MIFs)—which fundamentally differ from the well‐established MOFs—has become urgent. This study introduces a strategy for designing MIFs using host atom‐centered building blocks, applied to the platinum–Phosphorus (Pt–P) system. By combining experimental observations with theoretical calculations, a Pt18P18 framework utilizing PtP3 building blocks, demonstrating significant energetic benefits is proposed. PtP3 units are employed to characterize Pt3P6 clusters within the pores, leading to a “compass” model that aligns with experimental findings. To address computational challenges associated with the large periodicity of the superstructure, a robust machine learning force field is developed. The analysis, combining surface nucleation studies, first‐principles calculations, and machine learning techniques, provides a comprehensive understanding of MIF structure. This validated Pt–P MIF exhibits exceptional catalytic properties with diverse reaction sites, significantly outperforming Pt(111) in the hydrogen evolution reaction. The findings not only present additional candidates for practical applications of metal phosphides but also highlight the vast potential of MIFs, paving the way for the discovery of numerous promising materials.

MXenes: Exploiting their Unique Properties for Designing Next-Generation Thermal Catalysts and Photocatalysts

Abstract MXenes possess a range of exceptional properties that can be harnessed in catalyst design for thermal and photocatalytic reactions. Herein, we share our perspective on how these properties can beexploited to address challenges in different catalytic reactions, thereby highlighting the potential of the material in catalysis. For thermal catalysis, key properties include their layered structure, reducibility of their surface, partial oxidation ability, basicity/acidity, and electrophilicity. In photocatalysis, MXenes exhibit beneficial properties such as transparency, electrical conductivity, tunable Fermi level, photo-corrosion resistance, and plasmonic resonance. Two fundamental characteristics that underpin MXene’s superiority over many other traditional catalysts are the tunability of its properties to meet specific application needs and the low dimensionality of its structure, which enables nanoscale phenomena to be harnessed. While reasonable progress has been made in this field, we assert that the potential for MXenes in catalytic applications is vast and largely underexplored. As we mark a decade of MXene research, we anticipate significant advancements in their catalytic applications, positioning them as key materials for future breakthroughs in this field.

Copper‐Catalyzed Enantioselective Skeletal Editing through a Formal Nitrogen Insertion into Indoles to Synthesize Atropisomeric Aminoaryl Quinoxalines

Skeletal editing represents an attractive strategy for adding complexity to a given molecular scaffold in chemical synthesis. Isodesmic reactions provide a complementary skeletal editing approach for the redistribution of chemical bonds in chemical synthesis. However, catalytic enantioselective isodesmic reaction is extremely scarce and enantioselective isodesmic reaction to synthesize atropisomeric compounds is unknown. Herein, we report a facile method to synthesize axially chiral aminoaryl quinoxalines through Cu(I)‐catalyzed dearomatization and sequential chiral phosphoric acid (CPA) catalyzed enantioselective isodesmic C‐N bond formation and cleavage from indoles and 1,2‐diaminoarenes under mild reaction conditions. In this process, the five‐membered ring of the indole scaffold was broken and a novel quinoxaline skeleton was constructed. This method allows the practical and atom‐economical synthesis of valuable axially chiral aminoaryl quinoxalines in high yields (up to 95%) and generally excellent enantioselectivities (up to 99% ee). Notably, this novel type of quinoxaline atropisomers has promising applications in developing axially chiral ligand in asymmetric catalysis. This strategy represents the first example of CPA‐catalyzed enantioselective isodesmic reaction to form axially chiral compounds.

Design, Synthesis, and Performance of Novel Nano‐CoO/NiO‐loaded and Sulfonation‐Modified ZSM‐5 Composite Catalyst for In Situ Conversion of Oil Shale

ABSTRACTA novel composite catalyst with readily preparation and good catalytic performance was designed and synthesized using sulfonation‐modified zeolite socony mobil‐5 (ZSM‐5) as the carrier and nano‐CoO/NiO as the active components. Compared with traditional in situ conversion, the composite catalyst could effectively reduce the activation energy of catalytic reactions, improve the efficiency of oil and gas conversion, and ameliorate the quality of oil products. When the loading amount of nano‐CoO/NiO was 20 wt% and the silicon/aluminum ratio of ZSM‐5 was 40–50, the required activation energy for oil shale cracking was as low as 43.64 kJ/mol, the yield of oil products was as high as 15.46 wt%, and the content of organic compounds in medium‐/low‐carbon hydrocarbon was as high as 71.50%. The prepared composite catalysts had low preparation cost, environmental friendliness, and significant catalytic effects, providing a feasible approach for the effective exploitation and utilization of oil shale.

Basic-Functionalized Ionic Porous Organic Polymers: Triple Roles in One for Highly Efficient and Recyclable Carboxylative Cyclization of CO2 under Mild Conditions.

The transformation of carbon dioxide (CO2) into high-value chemicals is a significant step towards achieving the goal of "carbon neutrality". α-methylene cyclic carbonate, as an intermediate for the synthesis of many important organic compounds, is widely employed in industrial productions. In this work, a series of ionic porous organic polymers (IPOPs) with different basic-functionalized anions were successfully synthesized and adjusted to have certain BET surface areas and high contents of ion sites by post-modification. These basic-functionalized IPOPs could exhibit excellent catalytic performance for carboxylative cyclization of CO2 at 30 °C and 1 bar in presence of silver salts, eliminating the use of the extra organic bases. In the whole catalytic reaction, the basic-functionalized anions could play triple roles: enriching CO2 for further transformation, activating the hydroxyl groups of substrates to improve the catalytic performance, while coordinating with Ag atom to stabilize and regenerate catalyst. Notably, the catalytic system of DCX-4-Tet/Ag2O exhibited excellent recyclability, and the yield of α-alkylidene cyclic carbonate was well maintained at 99 % after 5 cycles. To the best of our knowledge, the catalytic system was the first example of basic-functionalized IPOPs that played multiple roles for highly efficient CO2 cyclization under mild conditions without any extra organic bases.

Novel S-scheme based nanocomposite of MXene/V2O5 for environmental remediation towards sustainable development: An insight into influencing parameters.

In this study, a novel 2D/2D nanocomposite of MXene and V2O5 was synthesized using a facile hydrothermal approach for the efficient removal of crystal violet (CV), a textile dye from contaminated water to achieve Sustainable Development Goal (SDG) 14; "Save Lives Below Water". Here, the catalytic performance of pristine MXene was prominently boosted with the introduction of ball milled V2O5 as an electron generating agent. The degradation efficiency of synthesized nanocomposite significantly enhanced from 57 % to 92 %, 41 % to 76 % and 7 % to 58 % with an error of ±2 % as compared to pristine MXene at 10, 20 and 30 ppm concentrations of CV, respectively. The effective degradation of pollutants is ascribed to the electron-transfer via S-scheme based mechanism and helps in reducing recombination rate of photogenerated carriers, which could produce hydroxyl radicals ) as primary species for effectively degradation of pollutants. The superior performance of nanocomposite is attributed to: (i) the optimized surface charge (-27.8 mV), (ii) small value of charge transfer resistance (Rct = 1.3 Ω), (iii) enhanced value of carrier concentration (6.3 X 1032 cm-3), (iv) small recombination rate of excitons and (v) high specific surface area as compared to pristine samples. Moreover, to strengthen the findings, scavenger study and electron paramagnetic resonance (EPR) study were carried out and concluded that hydroxyl radicals ) are the primary species in the mineralization of CV dye. The values of lande g-factor are calculated using EPR plots which comes out to be 2.03 and 2.04 for and ) radicals, respectively and demonstrates the formation of free radicals during catalytic reactions. The Chemical Oxygen Demand (COD) analysis was carried out before and after the removal of CV using MV nanocomposite and confirms the reduction in COD of 81.60 %. The reusability experiment confirms stability of synthesized sample and provides a good shred for industrial applications in the treatment of wastewater and getting out cleaner productions and to save marine ecosystem.

Suspending Light-Absorbing Nanoparticles in Silica Aerogel Enables Numerous Superblacks.

Current strategies for constructing sparse nanostructures for fabricating superblacks are only suitable for a few light-absorbing materials, severely limiting their applications. Herein, ultra-low reflective silica aerogels with ultra-high light transparency are used as solid smokes to individually or simultaneously suspend at least 100 species of light-absorbing nanoparticles with a volume fraction as low as 0.005%, for creating > 100 superblacks in practice and one billion superblacks in theory if taken permutation and combination among these 0D, 1D, or 2D nanoparticles into account. Depending on the composition of suspended nanoparticles and the structure of solid smoke, the resulting mechanically robust superblacks with supplementary properties including magnetism, full-spectrum absorption, high thermal stability, and excellent mechanical strength, are first observed. The wide choice of metallic or semiconductive LNs allows as-made superblacks to glitter in different catalytic reactions, and the resulting superblacks have been on-demand modified for endowing the self-cleaning performance in some contaminable environments. Benefiting from the superblack feature and porous network, these superblack monoliths have shown high-efficiency solar-heat conversion in some emerging light harvesting and managing fields. This powerful synthetic strategy for superblacks is expected to inspire researchers to conduct in-depth investigations on super-black optics, functional materials, etc.

Spatial resolution of a velocity-selected ion imaging microscope for surface reaction kinetics mapping.

Experimental validation of complex microkinetic models derived from quantum chemistry is crucial for the advancement of bottom-up approaches to heterogeneous catalysis. State-of-the-art velocity-resolved kinetics experiments have made tremendous progress in this arena but integrate reactivity over centimeter-scale single-crystal catalytic surfaces even when complex spatial phenomena may perturb the kinetic results. We report a new design, optimization, and analysis of an ion imaging microscope that can collect spatially resolved kinetic data from a catalytic surface. In its simplest configuration, gaseous reaction products are ionized by a laser line or sheet above a catalytic surface. The resulting ions are extracted and strongly lensed to an intermediate velocity-mapped plane where a pinhole of radius r only transmits ions produced from reaction products with desorption velocities within a narrow solid angle centered on the surface normal. Transmitted ions re-expand through an electrostatic zoom lens to form a spatial image of the initial reaction product distribution with reduced blur from desorption velocity components parallel to the surface. The ion hits that define the magnified and deblurred spatial image can be used to determine spatiotemporal flux and speed-distributions of gas leaving the catalyst surface. Electrostatic trajectory simulations are performed and verify that transmission is ∝r2/TSurface. However, calculated global point spread functions acting on the magnified image have a width that is ∝r and largely independent of TSurface. Thus, velocity-filtered ion imaging microscopy can deliver a consistent resolution as the TSurface is varied, which is a great advantage because many catalytic reactions require elevated temperatures.

A Review on Biomass-Derived Carbon Quantum Dots: Emerging Catalysts for Hydrogenation Catalysis.

The circular economy and the depletion of Earth's resources highlight the need to transform waste into value-added emerging materials like carbon quantum dots (CQDs), which show great promise in energy storage, catalysis, and other applications. The production of catalytically active CQDs from biomass garners significant attention due to their unique advantages, such as ease of availability, natural abundance, renewability, low cost, and environmental friendliness. This review addresses the synthesis of CQDs from biomass, the factors influencing their properties and performance, and their diverse applications in catalytic hydrogenation reactions, selective reduction of nitroaromatic compounds, and azo dyes. Recent studies demonstrate that biomass-derived CQDs exhibit significantly improved catalytic activity, selectivity, and stability, effectively addressing the long-standing challenges of low activity and poor stability in catalysts derived from conventional sources.

N-Doped Carbon-Incorporated Cobalt-Iron Mixed-Metal Phosphide Nanoboxes as Efficient Bifunctional Catalysts for Overall Water Splitting.

Optimizing the composition and structure of nanocatalysts is an efficient approach to achieving the top electrocatalytic performance. However, the construction of hollow nanocomposites composed of metal phosphides and highly conductive carbon to promote the electrocatalytic performance of metal phosphide-based catalysts is rarely reported. Herein, a CoFeP/C nanobox nanocomposite consisting of Co-Fe mixed-metal phosphides and N-doped carbon was successfully fabricated through an ion-exchange phosphidation strategy derived from ZIF-67 nanocubes. Benefiting from the synergistic effects between multiple components and the unique hollow structure, CoFeP/C nanoboxes can catalyze the alkaline oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) with high activity and stability. Furthermore, in the construction of an alkaline water electrolyzer using CoFeP/C nanoboxes as both OER and HER catalysts, they were capable of efficiently splitting water with a current density of 10 mA cm-2 achieved by applying only 1.62 V of cell voltage and exhibited outstanding durability. Density functional theory calculations demonstrate that synergistic effects among multiple components in CoFeP/C nanoboxes can lower the hydrogen adsorption free energy of the HER and OER energy barrier of the rate-determining step, thus promoting the catalytic reactions. The design and synthesis of CoFeP/C nanoboxes highlight the importance of the composition and structural characteristics in achieving high-performance water electrolysis.

Self-organization of Janus particles: Impact of hydrodynamic interactions in substrate consumption for structure formation.

We show that the formation of active matter structures requires them to modify their surroundings by creating inhomogeneities such as concentration gradients and fluid flow around the structure constituents. This modification is crucial for the stability of the ordered structures. We examine the formation of catalytic Janus particle aggregates at low volumetric fractions in the presence of hydrodynamic interactions (HIs). Our study shows the types of structures formed for various values of the kinetic constant of the catalytic reaction. The presence of HI causes the aggregate particles to have higher mobility than in the case of the absence of such interactions, which is reflected in the behavior of the pair distribution function. Although HI decreases energy conversion efficiency, they play a significant role in the formation of complex structures found in nature. Self-organization of these structures is driven by direct feedback loops between structure formation and the surrounding medium. As the structures alter the medium by consuming substrate and perturbing fluid flow, the substrate concentration, in turn, dictates the kinetics and configuration of the structures.

Hydrogen Release from Ammonia: Size and Support Effects in Heterogeneous Transition Metal Catalysis

Ammonia can serve as a promising renewable energy carrier based on its high hydrogen content and energy density as well as its full‐fledged transportation infrastructure. Renewable hydrogen can be converted in ammonia synthesis, stored and/or transported bound in ammonia and released on demand by ammonia decomposition. The most active catalysts for this reaction are Ru‐based due to its optimal nitrogen binding energy compared to other transition metals. However, the development of alternative non‐noble transition metal catalysts such as Fe, Ni or Co is attractive. For supported metal catalysts, size and support effects play important roles in many catalytic reactions resulting in a change of geometric and/or electronic properties. In this review, we first discuss existing studies of size and support effects on Ru, Fe, Ni, Co catalysts in ammonia decomposition from an experimental and theoretical viewpoint. Afterwards, we compare the available catalytic data in the form of TOFH2 and reaction rate for each metal catalyst supported on different supports and as a function of particle size, attempting to identify an optimum particle size and a trend for the different supports. Finally, we discuss the challenges and perspectives of future research on the size and support effect in ammonia decomposition.

Recent Advances in Direct Amidation via Organocatalysis

The formation of amide bonds is essential for a wide range of applications in biological and organic systems, including proteins, pesticides, polymers, and pharmaceuticals. Moreover, it plays a critical role in the synthesis of numerous bioactive compounds with anticancer, antibacterial, and antifungal properties. Due to the limitations of conventional coupling reagents for amide synthesis, there is a growing demand for environmentally sustainable methodologies, particularly the direct formation of amides from carboxylic acids and amines. Over recent years, we have developed several catalytic reactions based on organocatalysis, advancing sustainable synthetic methods in both organic and medicinal chemistry. This review comprehensively discusses catalytic amidation reactions published up to January 2024, focusing on both organocatalysis and boron‐based catalysis for the direct condensation of carboxylic acids and amines. Additionally, it highlights our recent contributions to sustainable amidation protocols, which are progressively replacing traditional catalytic approaches in modern synthetic chemistry.

Solution Process–Based Facile Flame–Boosted Low‐Valence Transition Metal Doping on Pristine Oxide for Highly Enhanced Photoelectrochemical Solar Water Oxidation Reaction

ABSTRACTAs for the high sustainable solar hydrogen production via water splitting, transition metal doping on an oxide photoanode in photoelectrochemical (PEC) cells has been recognized as an effective approach. However, conventional thermal‐diffusion‐mediated doping strategies face the challenge of resolving sluggish catalytic kinetics for oxygen evolution reaction (OER) and its practical utilization for the synthesis of photoanode films. Herein, we introduce facile ultrafast flame‐boosted doping of Mo into a BiVO4 (FL MoBVO) film for 20 s to achieve an efficient PEC OER. Mo elements in a low‐valence state (i.e., Mo6−δ) and Mo6+ are successfully doped into the photoanode, which manipulate the energy band structure, facilitating the downward shift of band edges and promoting the surface catalytic kinetics. Consequently, the flame‐boosted Mo‐doping results in superior PEC performance in a mild environment with neutral electrolyte without introducing any other additives or co‐catalysts, where the photocurrent density at 1.23 VRHE under 1 sun illumination in pH 7 is outstandingly enhanced, over 9‐fold higher than that of a pristine BiVO4. The flame‐boosted doping induces significantly enhanced photoexcited charge transport and catalytic reaction kinetics performances simultaneously. Our report provides the effective strategy boosting both the thermodynamic and kinetic charge migration properties for sustainable materials.

Recent Advances in the Hydroxylation of Boronic Acids

Hydroxylated compounds represent a significant and diverse class of substances in the field of chemistry. These compounds play critical roles in various chemical reactions and are essential components in numerous industrial applications. Recent years have witnessed remarkable advancements in the synthesis of hydroxylated compounds, especially those derived from boronic acids. The synthesis of hydroxylated compounds from boronic acids typically involves the utilization of various types of catalysts, which are essential for enhancing reaction rates and selectivity, including metal catalysts such as CuFe₂O₄, Cu@C₃N₄, AgNPs, and Ti0.97Ni0.3O1.97, as well as non‐metal catalysts like polycaprolactone (PCL), TFB‐BMTH COF materials, C70, and graphene oxide (GO). These catalytic reactions often require the addition of oxidants such as hydrogen peroxide (H₂O₂) or molecular oxygen, which serve as critical reagents in the hydroxylation process. In certain cases, organic bases act as electron donors to propel the reaction. Furthermore, some studies have reported oxidative hydroxylation reactions that are catalyst‐free.This review aims to summarize the recent advancements and breakthroughs in the synthesis of hydroxylated compounds from boronic acids, with a particular focus on research conducted from 2014 to 2024.

Exploring Mycolactone—The Unique Causative Toxin of Buruli Ulcer: Biosynthetic, Synthetic Pathways, Biomarker for Diagnosis, and Therapeutic Potential

Mycolactone is a complex macrolide toxin produced by Mycobacterium ulcerans, the causative agent of Buruli ulcer. The aim of this paper is to review the chemistry, biosynthetic, and synthetic pathways of mycolactone A/B to help develop an understanding of the mode of action of these polyketides as well as their therapeutic potential. The synthetic work has largely been driven by the desire to afford researchers enough (≥100 mg) of the pure toxins for systematic biological studies toward understanding their very high biological activities. The review focuses on pioneering studies of Kishi which elaborate first-, second-, and third-generation approaches to the synthesis of mycolactones A/B. The three generations focused on the construction of the key intermediates required for the mycolactone synthesis. Synthesis of the first generation involves assignment of the relative and absolute stereochemistry of the mycolactones A and B. This was accomplished by employing a linear series of 17 chemical steps (1.3% overall yield) using the mycolactone core. The second generation significantly improved the first generation in three ways: (1) by optimizing the selection of protecting groups; (2) by removing needless protecting group adjustments; and (3) by enhancing the stereoselectivity and overall synthetic efficiency. Though the synthetic route to the mycolactone core was longer than the first generation, the overall yield was significantly higher (8.8%). The third-generation total synthesis was specifically aimed at an efficient, scalable, stereoselective, and shorter synthesis of mycolactone. The synthesis of the mycolactone core was achieved in 14 linear chemical steps with 19% overall yield. Furthermore, a modular synthetic approach where diverse analogues of mycolactone A/B were synthesized via a cascade of catalytic and/or asymmetric reactions as well as several Pd-catalyzed key steps coupled with hydroboration reactions were reviewed. In addition, the review discusses how mycolactone is employed in the diagnosis of Buruli ulcer with emphasis on detection methods of mass spectrometry, immunological assays, RNA aptamer techniques, and fluorescent-thin layer chromatography (f-TLC) methods as diagnostic tools. We examined studies of the structure–activity relationship (SAR) of various analogues of mycolactone. The paper highlights the multiple biological consequences associated with mycolactone such as skin ulceration, host immunomodulation, and analgesia. These effects are attributed to various proposed mechanisms of actions including Wiskott–Aldrich Syndrome protein (WASP)/neural Wiskott–Aldrich Syndrome protein (N-WASP) inhibition, Sec61 translocon inhibition, angiotensin II type 2 receptor (AT2R) inhibition, and inhibition of mTOR. The possible application of novel mycolactone analogues produced based on SAR investigations as therapeutic agents for the treatment of inflammatory disorders and inflammatory pain are discussed. Additionally, their therapeutic potential as anti-viral and anti-cancer agents have also been addressed.