Results in Chemistry最新文献

{"title":"Synthesis of carbon dots using wild Citrullus lanatus var citroides for drug delivery applications","authors":"Ketumile Ishmael Magowe ,&nbsp;Pogisego Dinake ,&nbsp;Lesedi Lebogang","doi":"10.1016/j.rechem.2025.102412","DOIUrl":"10.1016/j.rechem.2025.102412","url":null,"abstract":"<div><div>Nanomaterials are widely explored in the various fields such as medicine and biomedical engineering, catalysis and environmental pollution detection. Research in nanotechnology has led to the discovery of fluorescent carbon dots (CDs), which are biocompatible, resistant to photobleaching and have high fluorescence intensity compared to traditional fluorescent probes. CDs may be synthesized from cheap carbon material and herein, this study reports an economical and environmentally friendly hydrothermal synthesis of CDs using wild melon (<em>Citrullus lanatus var citroides</em>) peels. The as-prepared CDs were spherical with an amorphous structure and possessed an average size of 1.2 nm. The CDs were also successfully used for bacterial cell labelling of <em>E. coli</em> and <em>S. aureus</em>, which indicated that the CDs were able to attach and possibly penetrate the cells. The interaction of bacterial cells with CDs resulted in fluorescence increase of the cells. Finally, AMP-Na was successfully conjugated to the as-prepared CDs and the conjugate (AMP-Na/CDs) exhibited enhanced antibacterial activity compared to bare CDs and bare AMP<img>Na. The conjugate showed capability of bacterial inhibition for both Gram-positive (<em>S. aureus</em>) and Gram-negative (<em>E. coli</em>, <em>P. aeruginosa</em>) as well as AMP-Na resistant <em>P. aeruginosa</em>, where in all cases the conjugate showed substantial zones of inhibition. For this study, fluorescing CDs with good physicochemical properties, excellent bacteria labelling, and as antibacterial conjugate were successfully synthesized. Antibiotic-conjugated CDs could be used as more efficient, targeted antimicrobial drug delivery systems. Biological applications of CDs should also be extended to use in vivo in animal models as an imaging entity.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102412"},"PeriodicalIF":2.5,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144179467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular structure, vibrational spectra, RDG, biological activities and experimental and theoretical investigation: N-(4-(−4-(2-(4- Hydroxyphenyl)-4, 5-diphenyl-1H-imidazol-1-yl) phenylsulphonyl) phenyl) acetamide","authors":"R. Geetha ,&nbsp;V. Balachandran ,&nbsp;N. Thirughanasambantham ,&nbsp;S. Suresh ,&nbsp;D. Pradhabhan ,&nbsp;P. Saravanan ,&nbsp;B. Narayana ,&nbsp;D. Mohan Radheep","doi":"10.1016/j.rechem.2025.102409","DOIUrl":"10.1016/j.rechem.2025.102409","url":null,"abstract":"<div><div>A novel imidazole derivative, N-(4-(−4-(2-(4-Hydroxyphenyl)-4,5-diphenyl-1H-imidazol-1-yl) phenylsulphonyl) phenyl) acetamide acronyms as a NHIA, has been reckoned using quantum chemical calculations with B3LYP/6-31G (d, p) and 6–311++G (d, p) basis sets.</div><div>Gaussian 09 W software was used to optimize the molecular shape and vibrational spectra theoretically. The IR and Raman spectra of the NHIA compound were recorded in order to conduct the experimental investigations. The functional groups assignment and fundamental vibrations were done by based on the potential energy distribution (PED). The molecular properties, including bond length, bond angle, and dihedral angle, were computed using an identical level of theoretical analysis. In addition, HOMO – LUMO gap, molecular electrostatic potential (MEP) and Mulliken charge calculations conducted to assess the charge transfer occurring inside the molecules and identify the reactive regions of the molecules. Topological analysis was done for the header molecule to know the weak interaction. Molecular docking is used to analyze the biological activity of the NHIA molecule. The distribution of torsional angles in a protein structure is viewed by the Ramachandran plots of the molecules. The biological impact has been determined based on the predicted outcomes of molecular docking.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102409"},"PeriodicalIF":2.5,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microwave-assisted 1-decene oligomerization: In-depth analysis, kinetic insights, and thermodynamic perspectives with HY zeolite catalyst","authors":"Muhammad Nadeem Arshad ,&nbsp;Muhammad Faisal Irfan ,&nbsp;Malik Abdul Rub ,&nbsp;Mohammad Asad ,&nbsp;Khalid A. Alzahrani ,&nbsp;Aman Ullah","doi":"10.1016/j.rechem.2025.102410","DOIUrl":"10.1016/j.rechem.2025.102410","url":null,"abstract":"<div><div>Oligomerization of 1-olefins is a promising method for creating high-quality synthetic fuels and base oils. The optimization of 1-decene oligomerization was conducted in a micro-wave-assisted batch reactor using HY-zeolite as a catalyst. The Box-Behnken design, a response surface methodology, was employed to optimize the reaction by varying catalyst dose (0.02–0.15 g), reaction time (5–60 min), and temperature (100–250 °C). A quadratic regression model with an R² value above 91 % indicated a strong correlation between experimental and predicted data. The study revealed that higher temperatures and catalyst doses enhanced conversion, while extended reaction time initially boosted conversion but later caused a decline. Temperature and catalyst dose were identified as the most significant factors, while time had a statistically insignificant effect. The maximum conversion was obtained at optimal conditions of 175 °C, 30 min, and 0.11 g of catalyst. Product analysis using Gas Chromatography Mass Spectrometry, Fourier Transform Infrared Spectroscopy (FTIR), and Gel Permeation Chromatography (GPC) confirmed the formation of oligomers, with FTIR showing the disappearance of monomeric double bonds and GPC confirming oligomers with a molecular weight of approximately 700 g/mol. The kinetic study revealed an activation energy of 13.4 kJ/mol, and a reaction order of 1. The oligomerization process was determined to be endothermic, with positive adsorption enthalpy values for both dimerization and trimerization reactions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102410"},"PeriodicalIF":2.5,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144194984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Next generation sequencing identified bio-active peptides: Evaluation of its in vitro, in vivo and in silico anti-inflammatory activities","authors":"Megha Gowri Thippeswamy ,&nbsp;Rajeshwara Achur ,&nbsp;Ravikumar Hemagirigowda ,&nbsp;Manjunatha Daddayya ,&nbsp;Thoyajakshi Ramasamudhra Siddaraju ,&nbsp;Shridhar Mathad ,&nbsp;Shridhar Malladi ,&nbsp;Huda Wazzan ,&nbsp;Mohammad A. Wazan ,&nbsp;Ahmed H. Abduljabbar ,&nbsp;Anish Khan ,&nbsp;Nagaraju Shivaiah","doi":"10.1016/j.rechem.2025.102372","DOIUrl":"10.1016/j.rechem.2025.102372","url":null,"abstract":"<div><div>Recent advances in bioinformatics and next-generation sequencing (NGS) offer extensive molecular data for studying an organism's transcriptome and whole genome. <em>Solanum virginianum</em>, called wild eggplant, is found in India, Australia, used in traditional medicine, it offers antibacterial, antiviral, antioxidant, hemolytic, and anti-inflammatory benefits. In this study, we have identified and synthesized bioactive peptides from <em>S. virginianum</em> fruit's transcriptome to assess antibacterial, antioxidant, and anti-inflammatory properties. The <em>S. virginianum</em> bioactive peptides (SVBPs) were evaluated for antibacterial effects against <em>E. coli</em>, <em>P. aeruginosa</em>, and <em>S. aureus.</em> Antioxidant properties were assessed through Total antioxidant activity (TAA), Ferric reducing antioxidant power (FRAP), 2,2-diphenyl-1-picrylhydrazyl (DPPH), and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays. Lipoxygenase (LOX) and Cyclooxygenase (COX) inhibition and <em>in vivo</em> paw edema assay were conducted for anti-inflammatory potential. SVBP-4 exhibited the strongest antibacterial activity against <em>E. coli</em>, with a zone of inhibition measuring 17.1 ± 0.98 mm in diameter. Docking studies confirmed that SVBP-4 interacts most strongly with <em>S. aureus</em>, heme oxygenase 1, LOX, and COX. In contrast, SVBP-1 demonstrated the highest antioxidant activity and showed significant <em>in vitro</em> anti-inflammatory effects, as evidenced by a marked reduction in edema percentage. The potential of these SVBPs as antioxidant, anti-inflammatory and antibacterial agents highlight the need for further clinical investigation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102372"},"PeriodicalIF":2.5,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasonication versus magnetic stirring influence on optimal process parameters for FAME biodiesel production from Croton Macrostachyus seed oil","authors":"Adem Siraj Mohammed ,&nbsp;Venkata Ramayya Ancha ,&nbsp;Samson Mekbib Atnaw","doi":"10.1016/j.rechem.2025.102398","DOIUrl":"10.1016/j.rechem.2025.102398","url":null,"abstract":"<div><div>In this study, the biodiesel production process optimization was performed based on a Box-Behnken design (BBD), and the experimental data were analyzed via analysis of variance (ANOVA), leading to the development of a quadratic regression model. The novelty of this work lies in its comparative assessment of biodiesel production from <em>Croton macrostachyus</em> (CMS) seed oil using both ultrasonic-assisted (USM) and magnetic stirring methods (MSM) based on critical parameters such as biodiesel yield, reaction time, energy consumption, and cost of production within the Ethiopian context. The CaO heterogeneous catalyst, derived from eggshells, was synthesized and characterized for surface morphology and elemental composition, functional group, and surface area. Under optimized conditions, ultrasonic-assisted conversion of CMS seed oil reached 95.15 % biodiesel yield (6.42:1 M ratio, 3.10 % catalyst, 25.6 min. Reaction time). Comparatively, MSM achieved a higher yield of 98.314 % (8.44:1 M ratio, 2.78 % catalyst, 108 min reaction time). However, the USM was 6.8 times more energy-efficient (85 % energy reduction), used 23.8 % less methanol, was 4 times faster, and had a 25 % lower production cost, despite requiring 11.5 % more CaO catalyst. However, it is noteworthy that the biodiesel conversion efficiency of the USM was approximately 3 % lower than that achieved with MSM. The reason could be that the extended time in the magnetic stirring method helped complete the conversion. The biodiesel's physicochemical characteristics met the international ASTM D6751 standards, confirming the biodiesel's suitability for IC engine use.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102398"},"PeriodicalIF":2.5,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advances in YIG thin films: Deposition strategies and substrate effects","authors":"N. Askarzadeh,&nbsp;H. Shokrollahi","doi":"10.1016/j.rechem.2025.102390","DOIUrl":"10.1016/j.rechem.2025.102390","url":null,"abstract":"<div><div>Yttrium Iron Garnet (YIG) thin films are key materials for advanced microwave, spintronic, and optoelectronic devices due to their ultra-low ferromagnetic losses, high electrical resistivity, and broad functional bandwidth. However, achieving high-quality YIG films with optimized microstructure and minimal defects remains a significant challenge. This review provides a comprehensive examination of recent advancements in deposition techniques, comparing precise physical methods such as pulsed laser deposition (PLD), laser thermal layer growth (LHPG), sputtering, and aerosol-assisted deposition with scalable chemical approaches like liquid-phase epitaxy (LPE), spin coating, dip coating, chemical vapor deposition (CVD), hydrothermal synthesis, spray pyrolysis, and polymer assisted deposition (PAD). Additionally, the impact of substrate selection, ranging from gadolinium gallium garnet (GGG), quartz, alumina (Al₂O₃), to yttrium aluminum garnet (YAG), on lattice strain, defect formation, and magnetic performance is analyzed. By addressing the interplay between deposition processes, substrate selection, and functional performance, this review offers insights into optimizing YIG thin films for next-generation technological applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102390"},"PeriodicalIF":2.5,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185732","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biogenic Ag-based bimetallic nanoparticle for extraordinary medicinal and photocatalytic application","authors":"Abdu Hussen Ali ,&nbsp;Aklilu Melese Mengesha ,&nbsp;Walelign Wubet Melkamu ,&nbsp;Atakilt Abebe","doi":"10.1016/j.rechem.2025.102395","DOIUrl":"10.1016/j.rechem.2025.102395","url":null,"abstract":"<div><div>This review focuses on the biogenic synthesis, medicinal and photocatalytic applications of Ag-based bimetallic nanoparticles. Bimetallic nanoparticles are nanoscale particles composed of two different metal elements. These nanoparticles have gained significant attention in recent years due to their unique properties and wide range of applications. The importance of bimetallic nanoparticles stems from their distinct characteristics resulting from the combination of two different metals. Therefore, bimetallic nanoparticles offer a wealth of opportunities due to their enhanced catalytic activity, tunable properties, improved stability, unique electromagnetic characteristics, and versatile applications. The biogenic methods (green synthesis method) are alternate method to overcome the drawback of physical or chemical methods for Ag-based BMNP synthesis like tedious, costly, expensive, hazardous to the ecosystem, and further, they produce highly toxic by-products, require a high energy demand and pose a potential threat to human health, which limits its applicability. Therefore, the utilization of biogenic methods for Ag-based BMNPs synthesis, such as biological extracts and microorganisms, provides an eco-friendly and cost-effective approach. The medicinal applications of Ag-based bimetallic nanoparticles encompass their extraordinary antibacterial, antioxidant, anticancer, and antifungal activity. Furthermore, the photocatalytic potential of these Ag-Based BMNPs has been explored for environmental remediation, water purification, and degradation of organic pollutants. The main aim of this brief article is to give an idea about the most cost-effective and environment friendly green synthetic protocols for Ag-based bimetallic nanoparticles of different size, shape, composition, and their various application.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102395"},"PeriodicalIF":2.5,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Respirable particles from cutting and grinding ceramic tiles: A Scanning Electron Microscopy investigation","authors":"Silvia Contessi ,&nbsp;Francesca Borghi ,&nbsp;Francesca Graziosi ,&nbsp;Francesco S. Violante","doi":"10.1016/j.rechem.2025.102400","DOIUrl":"10.1016/j.rechem.2025.102400","url":null,"abstract":"<div><div>The ceramic sector is one of the regulated industrial field where potentially hazardous particles-generating activities occur, <em>e.g.</em> during the installation of tiles. The concentration of airborne respirable crystalline silica released during these tasks is a standardized measure of workers' exposure. However, there is a lack of knowledge about the physical and chemical characteristics of the emitted particles, whose comprehension could provide a wider understanding of silica toxicity, which could be relevant also for the general population. This study aims to provide a morpho-chemical characterization with scanning electron microscopy of the respirable particles generated during tiles processing activities, realized by simulating an occupational exposure worst-case scenario. An automated microscopy workflow based on image analysis with a trained deep learning algorithm was applied. The findings revealed that a consistent proportion of the respirable particles were smaller than 1 μm. Single-particles elemental analysis provided the identification of silica particles and permitted to distinguish them from particles composed of other ceramic phases. The practical observations of size, shape and surface topography of the respirable particles presented in this work could suggest that, once inhaled, in addition to targeting the lung, the dust generated by tiles cutting and grinding could have an impact also on other human body districts, where particles can potentially translocate because of their size. Future investigations could be addressed by evaluating the presence of silica in human tissues, in addition to lungs, and assessing the reactivity of the freshly cut surfaces of ceramic particles.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102400"},"PeriodicalIF":2.5,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144205267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and capacitor optimization of MnO2/AC using I-optimal coordinate exchange model","authors":"Tilahun Temesgen ,&nbsp;Eneyew Tilahun Bekele ,&nbsp;Bedasa Abdisa Gonfa ,&nbsp;C.R. Ravikumar ,&nbsp;Lemma Teshome Tufa ,&nbsp;Syed Khasim ,&nbsp;Dereje Tsegaye ,&nbsp;H.C. Ananda Murthy ,&nbsp;Yilkal Dessie","doi":"10.1016/j.rechem.2025.102383","DOIUrl":"10.1016/j.rechem.2025.102383","url":null,"abstract":"<div><div>In this study, to improve the poor electrical conductivity and low stability performance of MnO₂, which affects its charge storage performance, nanostructured MnO₂ decorated water hyacinth (<em>Eichhornia crassipes</em>) stem-based activated carbon (AC) composites were synthesized using simple mixing of AC in KMnO₄ solution by employing three factors with three level of designed model. The I-optimal Coordinate Exchange model was designed to optimize MnO₂/AC composites for high-performance capacitors (supercapacitors). For these optimized responses, KMnO₄ concentration, water hyacinth leaf extract, and mass loading effects of AC observed at 0.68 M, 19.6 mL, and 0.47 g, respectively, were found to be selected as optimized values. At these optimized values, a maximum of 161.18 F g⁻¹ specific capacitance was achieved. To address the correlation, significance, and acceptability of the model design, the regression coefficient (R²), adjusted (R²), adequate precision, and <em>p</em>-values were found to be 0.9973, 0.9892, 27.904, and 0.0081, respectively. This indicates the strong correlation between the actual and predicted values, and the proposed model is statistically significant. The structural, optical, surface topography, and electrochemical properties of the optimized MnO₂/AC composites were characterized by XRD, BET, UV–Vis, FTIR, SEM-EDX, TEM, HRTEM, SAED, CV, EIS, and GCD techniques. The final optimized composites exhibited an excellent performance with a high specific capacitance of 153.12 F g⁻¹ at the current density of 2 A g⁻¹ after 2000 cycles with an excellent cycling performance of ≈ 95 % capacitive retention in 6 M KOH electrolyte.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102383"},"PeriodicalIF":2.5,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insight into rifampicin resistance behind discordant mutations in RpoB of Mycobacterium tuberculosis: A molecular dynamics simulations study","authors":"Muhammad Tahir Khan ,&nbsp;Elise Dumont ,&nbsp;Jialou Zhu ,&nbsp;Kashif Iqbal Sahibzada ,&nbsp;Madeeha Shahzad Lodhi ,&nbsp;Mehmood Qadir ,&nbsp;Dongqing Wei","doi":"10.1016/j.rechem.2025.102380","DOIUrl":"10.1016/j.rechem.2025.102380","url":null,"abstract":"<div><div>The discordance between phenotypic and molecular methods of rifampicin (RIF) drug susceptibility testing may lead to misdiagnosis and mistreatment. In this study, we aimed to find the effects of discordant mutations on RNA polymerase (RNAP) β-subunit (RpoB) thermodynamic properties leading RIF resistance. We selected one wild type (WT) and twelve discordant RpoB mutants (MTs), including seven singles (L430P, L430R, D435G, T444A, H445N, H445L, and H445C), four double MTs (H445W/L452P, L430P/C701W, S428R/H445Y, and S428T/D435G) and one triple MT (H445N/S491A/F424V). The WT and MTs were subjected to 500 ns all-atom molecular dynamic (MD) simulations. The results revealed considerable variations in discordant MTs and WT dynamic, including root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), dynamic cross-correlation matrix (DCCM), principal component analysis (PCA), and free energy using the molecular mechanics Poisson–Boltzmann surface area continuum solvation (MMPBSA) approach. The MMPBSA binding free energies revealed that discordant mutations generally decreased the binding affinity with RIF. Based on DCCM and PCA, highest negatively-correlated motion was found for L430 &gt; P/C701 &gt; W followed by S428T/D435G, H445W/L452, and S428/H445Y. The role of the loop 431–447 of RpoB flexibility was found to be correlated to RIF binding. MTs retain interactions with key residues (R154, R181A, V153A, P256A, G257A, E258A, R255A, D344A, R440A, I343A, L436A) seen in the WT, indicating these are crucial for structural stability. Each mutant exhibited some unique interactions that were not present in the WT, potentially altering the protein's structure and function. In the presence of RIF, the WT exhibits 42 DNA-residue interactions, one weak DNA-residue interaction, a total binding surface area of 1658 Å², 27 hydrogen bonds, and 140 van der Waals interactions, with a hydrophobicity score of −1.348 which was significantly lower than the MTs. The study confirmed that the structural and dynamic changes induced by discordant mutations may significantly impact RIF binding and resistance.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102380"},"PeriodicalIF":2.5,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}