Frontiers in ChemistryPub Date : 2025-07-10eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1633850
Zhang Xiaowei, Wang Shuqi, Zhang Ke, Feng Liang, Xu Anchuan, Zhong Risheng, Chen Dan, Wang Chunqiong, Zhang Jiwu, Wan Yueying, Long Jie, Chen Haitao
{"title":"Decoding key aroma components of three cigar tobacco leaves based on molecular sensory science.","authors":"Zhang Xiaowei, Wang Shuqi, Zhang Ke, Feng Liang, Xu Anchuan, Zhong Risheng, Chen Dan, Wang Chunqiong, Zhang Jiwu, Wan Yueying, Long Jie, Chen Haitao","doi":"10.3389/fchem.2025.1633850","DOIUrl":"10.3389/fchem.2025.1633850","url":null,"abstract":"<p><p>Cigar is a flavor-dependent cash crop. However, the key aroma compounds of tobacco leaves are less studied. In this study, we used molecular sensory science to explore the key aroma compounds of cigar tobacco leaves from three different origins in Yunnan, China. The results showed that a total of 33 aroma compounds were quantitatively analyzed in the three tobaccos, among which there were eight key aroma components in YXYY, eight in DHYY, and four in PEYY with odor activity value (OAV)≥1 and flavor dilution (FD)≥2. Through recombination and omission experiments, the key aroma actives were further identified as phytol, acetic acid, isovaleric acid, 3-methylpentanoic acid, and (E)-5-isopropyl-8-methylnona-6,8-dien-2-one in YXYY, styrene, (E)-5-isopropyl-8-methylnona-6,8-dien-2-one, irisone, and phytol in DHYY, and acetic acid, styrene, and phytol in PEYY. In conclusion the present study revealed the key aroma compounds and their differences in cigar tobacco from three different origins. It provides insights for a comprehensive exploration of the unique flavors of cigars.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1633850"},"PeriodicalIF":4.2,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12287006/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144706960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-07-08eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1624736
Adriana Lara, Erika Cely, Edwin Gómez-Pachón, Andres Rubiano-Navarrete, Alex López, Adrian Krzysztof Antosik, Xavier Vendrell, Jarosław Serafin
{"title":"Cannabis-derived cellulose acetate electrospun membranes for therapeutic dressings: extraction, characterization, and prototype development.","authors":"Adriana Lara, Erika Cely, Edwin Gómez-Pachón, Andres Rubiano-Navarrete, Alex López, Adrian Krzysztof Antosik, Xavier Vendrell, Jarosław Serafin","doi":"10.3389/fchem.2025.1624736","DOIUrl":"10.3389/fchem.2025.1624736","url":null,"abstract":"<p><p>This work reports the development of electrospun cellulose acetate (CA) membranes derived from <i>Cannabis sativa</i> biomass for potential use in therapeutic dressings. Cellulose was extracted from cannabis stalks using alkaline pulping and bleaching, followed by homogeneous acetylation to obtain CA with controlled substitution. CA solutions (13%-25%) were electrospun under varying parameters, and the 17% formulation yielded the most homogeneous, bead-free nanofibers. The resulting membranes were characterized using FTIR, XRD, Raman spectroscopy, UV-Vis spectrophotometry, and SEM. FTIR and Raman confirmed acetylation through characteristic ester and methyl group vibrations. XRD revealed reduced crystallinity in CA compared to native cellulose. SEM analysis showed uniform fiber networks with diameters between 500 and 800 nm. A bilayer dressing prototype was fabricated by integrating the electrospun membrane with a medical-grade silicone adhesive. Adhesion performance was evaluated on synthetic skin using a FINAT-standardized 180° peel test. The membranes demonstrated adequate mechanical cohesion and conformability, supporting their application as sustainable, plant-based biomedical patches.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1624736"},"PeriodicalIF":3.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12279836/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-07-08eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1634637
Celine Cammarere, Jaeden Cortés, T Grant Glover, Randall Q Snurr, Joseph T Hupp, Jian Liu
{"title":"Water-enhanced CO<sub>2</sub> capture in metal-organic frameworks.","authors":"Celine Cammarere, Jaeden Cortés, T Grant Glover, Randall Q Snurr, Joseph T Hupp, Jian Liu","doi":"10.3389/fchem.2025.1634637","DOIUrl":"10.3389/fchem.2025.1634637","url":null,"abstract":"<p><p>CO<sub>2</sub> capture from post-combustion flue gas originating from coal or natural gas power plants, or even from the ambient atmosphere, is a promising strategy to reduce the atmospheric CO<sub>2</sub> concentration and achieve global decarbonization goals. However, the co-existence of water vapor in these sources presents a significant challenge, as water often competes with CO<sub>2</sub> for adsorption sites, thereby diminishing the performance of adsorbent materials. Selectively capturing CO<sub>2</sub> in the presence of moisture is a key goal, as there is a growing demand for materials capable of selectively adsorbing CO<sub>2</sub> under humid conditions. Among these, metal-organic frameworks (MOFs), a class of porous, highly tunable materials, have attracted extensive interest for gas capture, storage, and separation applications. The numerous combinations of secondary building units and organic linkers offer abundant opportunities for designing systems with enhanced CO<sub>2</sub> selectivity. Interestingly, some recent studies have demonstrated that interactions between water and CO<sub>2</sub> within the confined pore space of MOFs can enhance CO<sub>2</sub> uptake, flipping the traditionally detrimental role of moisture into a beneficial one. These findings introduce a new paradigm: water-enhanced CO<sub>2</sub> capture in MOFs. In this review, we summarize these recent discoveries, highlighting examples of MOFs that exhibit enhanced CO<sub>2</sub> adsorption under humid conditions compared to dry conditions. We discuss the underlying mechanisms, design strategies, and structural features that enable this behavior. Finally, we offer a brief perspective on future directions for MOF development in the context of water-enhanced CO<sub>2</sub> capture.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1634637"},"PeriodicalIF":3.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12279785/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-07-08eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1632046
Hyundo Lee, Jisan Kim, Ji-Woon Kim, Yoonji Lee
{"title":"Recent advances in AI-based toxicity prediction for drug discovery.","authors":"Hyundo Lee, Jisan Kim, Ji-Woon Kim, Yoonji Lee","doi":"10.3389/fchem.2025.1632046","DOIUrl":"10.3389/fchem.2025.1632046","url":null,"abstract":"<p><p>Toxicity, defined as the potential harm a substance can cause to living organisms, requires the implementation of stringent regulatory standards to ensure public safety. These standards involve comprehensive testing frameworks, including hazard identification, dose-response evaluation, exposure assessment, and risk characterization. In drug discovery and development, these processes are often complex, time-consuming, and also resource-intensive. Toxicity-related failures in the later stages of drug development can lead to substantial financial losses, underscoring the need for reliable toxicity prediction during the early discovery phases. The advent of computational approaches has accelerated a shift toward <i>in silico</i> modeling, virtual screening, and, notably, artificial intelligence (AI) to identify potential toxicities earlier in the pipeline. Ongoing advances in databases, algorithms, and computational power have further expanded AI's role in pharmaceutical research. Today, AI models are capable of predicting wide range of toxicity endpoints, such as hepatotoxicity, cardiotoxicity, nephrotoxicity, neurotoxicity, and genotoxicity, based on diverse molecular representations ranging from traditional descriptors to graph-based methods. This review provides an in-depth examination of AI-driven toxicity prediction, emphasizing its transformative impact on drug discovery and its growing importance in improving safety assessments.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1632046"},"PeriodicalIF":3.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12279745/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144689786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Phomaderide, a unique (6/5/4/5/6) spiro-cyclic dimer from the desert plant endophytic fungus <i>Phoma betae</i> A. B. Frank (Didymellaceae).","authors":"Hao-Di Sun, Yan-Duo Wang, Hui-Qi Fang, Jian Yang, Yu-Tong Hua, Gang Ding, Lan-Ping Guo","doi":"10.3389/fchem.2025.1583666","DOIUrl":"10.3389/fchem.2025.1583666","url":null,"abstract":"<p><strong>Introduction: </strong>Endophytic fungi from desert plants are prolific producers of structurally unique stress-responsive metabolites. This study investigates the secondary metabolites of Phoma betae A. B. Frank (Didymellaceae), a desert plant endophytic fungus, aiming to discover novel bioactive compounds through advanced molecular networking strategies.</p><p><strong>Methods: </strong>A building blocks-based molecular network (BBMN) strategy was employed to screen the fungal extract. Target compounds were isolated using silica gel and ODS column chromatography, followed by semi-preparative HPLC purification. Structural elucidation was achieved through comprehensive NMR spectroscopy, mass fragmentation pathway analysis, and electronic circular dichroism (ECD) calculations. Cytotoxicity was evaluated against HeLa and A549 cancer cell lines using CCK-8 assays.</p><p><strong>Results: </strong>Three compounds were characterized:Phomaderide (3), a unique (6/5/4/5/6) spiro-cyclic dimer formed via stereoselective [2+2] photocycloaddition of two phaeosphaeride A (1) monomers. Its biosynthetic precursor phaeosphaeride A (1). A new hydroxylated analog, phaeosphaeride C (2). Compounds 2 and 3 exhibited moderate cytotoxicity against HeLa (IC<sub>50</sub> 29.97-39.15 μM) and A549 cells (IC<sub>50</sub> 30.47-58.33 μM).</p><p><strong>Discussion: </strong>This work highlights the metabolic versatility of extremophilic fungi, demonstrating Phoma betae's capacity to generate architecturally complex molecules. Phomaderide's unprecedented spiro-cyclic dimer scaffold positions it as a promising lead for anticancer drug discovery, with structural modifications (hydroxylation and dimerization) significantly influencing bioactivity. The BBMN strategy proved effective for targeted isolation of structurally related analogs from complex extracts.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1583666"},"PeriodicalIF":3.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12277343/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144682302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Determination of citrate content in specialty paper based on headspace gas chromatography.","authors":"Qiyu He, Baoshan Yue, Xinruitong Liu, Hongyue Zhu, Zhenhua Yu, Ying Zhang, Cong Gao, Wei Chen, Yingchun Luo, Jiao Xie, Yi Dai","doi":"10.3389/fchem.2025.1643516","DOIUrl":"10.3389/fchem.2025.1643516","url":null,"abstract":"<p><p>A method for determining citrate content in specialty paper using headspace gas chromatography (HS-GC) is proposed. This method is based on the reaction between sodium citrate and potassium permanganate under acidic conditions, which generates CO<sub>2</sub>. The CO<sub>2</sub> is detected by a thermal conductivity detector and the sodium citrate content is calculated using a standard curve. Optimization of the method was conducted by investigating various parameters, including gas chromatography conditions, equilibrium time, equilibrium temperature, and injection volume. The method's accuracy and precision were assessed through method validation. The results demonstrated that the relative standard deviation (RSD) was ≤3.00%, and the recovery rate ranged from 91% to 102%, indicating good reliability and accuracy. This method is simple, rapid, and precise, making it an effective approach for the determination of citrate content in specialty paper.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1643516"},"PeriodicalIF":3.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12271866/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144674237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-07-03eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1590498
Abdullah Al Noman, Pranab Dev Sharma, Umme Fathima Tuz Zohora, Farhana Akter Shifa, Emad M Abdallah, Bader Y Alhatlani
{"title":"Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus-a computational approach to host-pathogen network modulation.","authors":"Abdullah Al Noman, Pranab Dev Sharma, Umme Fathima Tuz Zohora, Farhana Akter Shifa, Emad M Abdallah, Bader Y Alhatlani","doi":"10.3389/fchem.2025.1590498","DOIUrl":"10.3389/fchem.2025.1590498","url":null,"abstract":"<p><p>The Oropouche virus (OROV), an emerging arbovirus transmitted by arthropods, has caused significant outbreaks in South and Central America, with over half a million reported cases. Despite its public health threat, no approved vaccines or antiviral treatments exist for Oropouche fever (OF). This study explores the potential of epigallocatechin-3-gallate (EGCG), a bioactive polyphenol from green tea, as an antiviral agent against OROV using computational approaches. Due to the lack of experimentally resolved OROV protein structures, we employed AlphaFold2 to predict 3D models of key viral proteins, including RNA-dependent RNA polymerase (RdRp), envelopment polyprotein, nucleoprotein, and glycoprotein Gc. Molecular docking revealed strong binding affinities between EGCG and these targets, with particularly high interactions for RNA polymerase (-7.1 kcal/mol) and envelopment polyprotein (-8.7 kcal/mol), suggesting the inhibition of viral replication and entry. Protein-protein interaction (PPI) network analysis identified critical human host genes (e.g., FCGR3A, IRF7, and IFNAR1) involved in immune responses, while Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses highlighted enriched antiviral and inflammatory pathways. ADMET profiling indicated challenges in EGCG's bioavailability, including poor gastrointestinal absorption and blood-brain barrier permeability, but its low toxicity and natural origin support its potential as a lead compound. These findings suggest that EGCG may disrupt OROV infection through multi-target mechanisms, warranting further experimental validation. This study provides a foundation for developing EGCG-based therapeutics against OROV and underscores the utility of computational methods in antiviral drug discovery.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1590498"},"PeriodicalIF":3.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12268212/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144658858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-07-02eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1621297
Marlena Groszek, Małgorzata Wiśniewska, Piotr Nowicki
{"title":"Simultaneous determination of ionic polymers and heavy metal ions concentrations in aqueous solution after their adsorptive removal using eco-friendly activated biocarbons.","authors":"Marlena Groszek, Małgorzata Wiśniewska, Piotr Nowicki","doi":"10.3389/fchem.2025.1621297","DOIUrl":"10.3389/fchem.2025.1621297","url":null,"abstract":"<p><p>Growing contamination of aquatic systems by industrial and domestic pollutants necessitates the development of efficient and sustainable wastewater treatment technologies. Activated biocarbons derived from renewable biomass sources have proven to be promising materials for this purpose thanks to their large specific surface area, well-developed porosity, high content of surface groups and cost-effectiveness. This paper describes the preparation, physicochemical characterization and practical application of carbonaceous adsorbents derived from the nettle and mint herbs residues using an environmentally friendly method-single-stage (direct) physical activation with carbon dioxide. The obtained activated biocarbons were fully characterized in terms of their texture, surface properties, and chemical composition, and then used to remove ionic polymers (poly(acrylic acid) and polyethyleneimine) as well as Cd(II) and As(V) ions from aqueous solutions. The influence of the above-mentioned substances on their mutual adsorption was investigated. The obtained eco-friendly carbonaceous materials are characterized by moderately developed surface area (368-666 m<sup>2</sup>/g) and high content of the surface functional groups (2.19-4.89 mmol/g). The maximum adsorbed amounts of ionic polymers reached the level of about 80 mg/g, while those of heavy metal ions varied in the range of 4-19 mg/g. Competitive adsorption between the polymer chains and heavy metal ions was confirmed. In the binary system containing both types of macromolecules, an increase in the adsorbed amounts of poly(acrylic acid) and polyethyleneimine was observed. In turn, the simultaneous presence of ionic polymers and heavy metal ions leads to a reduction in the adsorbed quantities of all adsorbates. The analysis of adsorption-desorption, surface, and electrokinetic data allowed the identification of the most probable mechanisms of separation of ionic polymers and heavy metal ions from the aqueous phase using eco-friendly carbonaceous adsorbents.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1621297"},"PeriodicalIF":3.8,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12264757/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144648984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Miniaturized high-throughput conversion of fungal strain collections into chemically characterized extract libraries for antimicrobial discovery.","authors":"Alexandre Bory, Alexandre Luscher, Nicole Lecoultre, Thilo Köhler, Sylvain Schnee, Katia Gindro, Jean-Luc Wolfender","doi":"10.3389/fchem.2025.1630332","DOIUrl":"10.3389/fchem.2025.1630332","url":null,"abstract":"<p><p>Natural products remain vital to drug discovery, with fungi representing an underexplored source of bioactive compounds. Despite advances in LC-MS-based metabolomics that facilitate dereplication and chemical profiling of natural extracts, the rate of new discoveries has not significantly increased. This stagnation may be attributed to the laborious process of culturing and extracting large microbial collections. At the same time, rising antimicrobial resistance, particularly among ESKAPE pathogens, highlights the urgent need for new scaffolds. To address these challenges, we developed FLECS-96 (Fungal Library Extract Conversion and Screening in 96-well plate format), a high-throughput platform that efficiently transforms fungal strains into chemically characterized extract libraries. FLECS-96 combines miniaturized fungal liquid culture with streamlined sample preparation, systematic metabolomic profiling, and biological evaluation of the extracts. Here, we describe the development and validation of this workflow, and demonstrate its utility through the rapid identification of compounds active against <i>S. aureus</i>. FLECS-96 provides a scalable solution to accelerate antimicrobial lead discovery from fungal sources.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1630332"},"PeriodicalIF":3.8,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12263559/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144648983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frontiers in ChemistryPub Date : 2025-06-30eCollection Date: 2025-01-01DOI: 10.3389/fchem.2025.1615586
Mohamad Akbar Ali, Sorakayala Thripati
{"title":"Computational prediction for the formation of amides and thioamides in the gas phase interstellar medium.","authors":"Mohamad Akbar Ali, Sorakayala Thripati","doi":"10.3389/fchem.2025.1615586","DOIUrl":"10.3389/fchem.2025.1615586","url":null,"abstract":"<p><p>Amino acids and amide bonds (-C(O)-NH-) are the essential components of proteins, which serve as the foundation of life on Earth. As a result, molecules containing peptide bonds are of great interest in studies related to the origin of life and are central to both terrestrial and prebiotic chemistry. Despite this, our understanding of how nitrogen-containing compounds like formamide and urea, along with their sulfur analogs thioformamide and thiourea, form in the cold interstellar medium (ISM) remains incomplete. The chemistry underlying their formation is largely elusive, making the elucidation of their mechanism in the ISM and EA a topic of ongoing interest. This study employs <i>ab initio</i>//density functional theory (DFT) calculations to predict the possible formation routes of amides and thioamides. The rate constants (<i>k</i>) for barrierless reactions were determined using statistical rate theory, such as microcanonical variational transition state theory (µVTST) and Rice-Ramsperger-Kassel-Marcus (RRKM)/master equation (ME) simulations, to understand their kinetic behavior. Using basic interstellar precursors-CO, CS, NH<sub>2</sub>, H<sub>2</sub>, and NH<sub>3</sub>-we assessed gas-phase formation routes for amides and thioamides. The data reveal that thioamides (HCSNH<sub>2</sub>, NH<sub>2</sub>CSNH<sub>2</sub>) may form under ISM conditions, while amides (HCONH<sub>2</sub>, NH<sub>2</sub>CONH<sub>2</sub>) are less likely due to their relatively high energy barriers (>5 kcal/mol). In this work, we suggest the potential detection of four new molecules in ISM environments based on enthalpy and rate constant calculations: (i) ·CSNH<sub>2</sub>, (ii) HCSN·H, (iii) HCSNH<sub>2</sub>, and (iv) NH<sub>2</sub>CSNH<sub>2</sub>. Furthermore, organosulfur-bearing molecules are identified as potential precursors to iron-sulfide grains and astrobiologically significant compounds, such as the amino acids methionine and cysteine. Understanding these mechanisms is crucial for linking the chemistries of carbon, nitrogen, oxygen, and sulfur in deep space, thereby expanding our knowledge of the sulfur cycle within the Galaxy.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1615586"},"PeriodicalIF":3.8,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12257780/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144636666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}