Phosphorus, Sulfur, and Silicon and the Related Elements最新文献

{"title":"The effect of Co loading on the performance of Co2P/MgO catalysts for dry reforming of methane","authors":"Jiyao Dong (Investigation Supervision Writing – original draft) ,&nbsp;Yuchao Cui (Data curation Formal analysis Supervision) ,&nbsp;Dianting Gong (Data curation Investigation Supervision Writing – original draft) ,&nbsp;Zhiwei Yao (Conceptualization Funding acquisition Writing – review & editing)","doi":"10.1080/10426507.2025.2586128","DOIUrl":"10.1080/10426507.2025.2586128","url":null,"abstract":"<div><div>A series of MgO-supported cobalt phosphide catalysts (CoP-5, CoP-15, CoP-30, and CoP-45) with varying cobalt loadings (5–45 wt%) were synthesized for methane dry reforming (DRM). The CoP-30 showed the highest initial activity due to its optimal balance of Co loading, surface area and particle size, while CoP-45 exhibited superior long-term stability owing to enhanced coking resistance from a lower ratio of CH₄ and CO₂ dissociation rates. These findings provided insights for designing efficient and stable DRM catalysts.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"201 1","pages":"Pages 128-135"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and biological assessment of Schiff base metal complexes: In vitro anticancer activity and computational insights","authors":"Manu M. B. (Writing – original draft) ,&nbsp;Deepika P. (Software) ,&nbsp;Srikantamurthy N. (Methodology) ,&nbsp;Vinusha H. M. (Methodology) ,&nbsp;Madan S. M. (Software) ,&nbsp;Shiva Prasad K. (Resources) ,&nbsp;Chandan S. (Methodology) ,&nbsp;K. B. Umesha (Supervision)","doi":"10.1080/10426507.2025.2571651","DOIUrl":"10.1080/10426507.2025.2571651","url":null,"abstract":"<div><div>This study investigates the synthesis and characterization of a novel Schiff base ligand, (PCTA), derived from 2-Amino-4-chlorobenzothiazole and Pyrrole-2-carboxaldehyde, and its transition metal complexes with Cu(II), Co(II), Ni(II), Mn(II), and Zn(II) forming a monomeric complex of the type [Cu(L)₂]. Structural characterization of the ligand and its metal complexes was carried out using FT-IR, UV-Visible, LC-MS,¹H NMR, ESR, and thermal analysis (TG/DTG), confirming the formation of stable coordination compounds. Molecular docking studies revealed strong binding interactions with key cancer-related target proteins, with binding affinities ranging from −5.5 to −9.1 kcal/mol, where the free ligand showed a binding affinity of −5.5 kcal/mol, while the Copper(II) complex exhibited the highest affinity at −9.1 kcal/mol, highlighting its potential for therapeutic development. Using Swiss-ADME and pkCSM tools, ADMET profiling predicted favorable pharmacokinetic properties, with oral bioavailability over 60% and the ability to cross the blood-brain barrier, crucial for cancer treatment. The biological activity of the complexes was further predicted using the PASS program, with promising results suggesting significant pharmacological potential. <em>In vitro</em> cytotoxicity tests, using the sulforhodamine-B (SRB) assay, demonstrated a significant reduction in cell viability, highlighting the compounds’ strong anticancer potential. The Cu(II) complex had the highest cytotoxicity activity among the tested compounds against human colorectal adenocarcinoma cell line (HT-29) and Human breast adenocarcinoma cell line (MDA-MB-231) with IC₅₀ values of 0.26 and 0.06 µg/mL respectively. These findings underscore the therapeutic promise of the synthesized complexes.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"201 1","pages":"Pages 51-64"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating the impact of the fluorescence and anticancer activities of N-alkyl and alkyl-hydroxy methylphthalimide dithiocarbamates","authors":"Rupali Rastogi (Conceptualization Data curation Formal analysis Funding acquisition Investigation Methodology Project administration Resources Supervision Visualization Writing – original draft Writing – review & editing) ,&nbsp;Neelam Tia (Data curation Writing – review & editing) ,&nbsp;R. J. Butcher (Data curation Formal analysis Resources Software)","doi":"10.1080/10426507.2025.2576130","DOIUrl":"10.1080/10426507.2025.2576130","url":null,"abstract":"<div><div>A simple and reliable spectroscopic technique has been established for determining the N-Alkyl and Alkyl-hydroxy methylphthalimide dithiocarbamate moiety using elemental analysis, ESI mass, IR,¹H, ¹³C NMR, DTA, and TGA analysis. The approach is based on the interaction between N-chloro-methylphthalimide and Alkyl and Alkyl-hydroxy dithiocarbamate moiety to produce stable colorless dithiocarbamate molecules <strong>L¹–L³</strong>. All three ligands exhibited fluorescence properties. The ligands <strong>L¹</strong> C₁₃ H₁₄ N₂ O₃ S₂ and L² C₁₈H₂₄N₂O₂S₂ were characterized using the SC-XRD technique. <strong>L¹</strong> crystallizes in the monoclinic space group P 21/c, with unit cell parameters <em>a</em> = 7.212(5) Å, <em>b</em> = 23.852(5) Å, <em>c</em> = 8.147(5) Å, <em>α</em> = 90.000(5)°, <em>β</em> = 94.365(5)°, <em>γ</em> = 90.000(5)°, and <em>Z</em> = 4. The ligand L² C₁₈H₂₄N₂O₂S₂ crystallizes in monoclinic space group P 21/c with unit cell parameters <em>a</em> = 17.8094(7) Å, <em>b</em> = 7.8671(3) Å, <em>c</em> = 13.6819(5) Å, <em>α</em> = 90°, <em>β</em> = 103.688(4)°, <em>γ</em> = 90°, <em>Z</em> = 4. <em>β</em> angle of <strong>L¹</strong> is 94.365(5)°, lesser than that of <strong>L²</strong> which is 103.688(4)° due to the presence of two carbon atom in <strong>L¹</strong> while <strong>L²</strong> it is having six carbon atoms which has resulted in stretching in bond angle. Bond angle of <strong>L¹</strong> of N(2)-C(10)-S(1) formed at 113.23(13) whereas in <strong>L²</strong> bond angle of N(2)-C(10)-S(1) formed at 124.09(11). For <strong>L²</strong>, there was disorder in the ethyl substituent, which was modeled with two equivalent conformations with occupancies of 0.561(2)/0.439(2). Anticancer activity of <strong>L¹–L³</strong> was also tested in cell lines of Prostate PC-3, Lung HOP-62, Lung NCI-H226, and Lung A549.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"201 1","pages":"Pages 24-34"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasound-promoted one-pot synthesis of α-aminophosphonates: X-ray crystallographic study and biological screening","authors":"Imene Sehout (Conceptualization Visualization) ,&nbsp;Kawther Badaoui (Investigation Writing – original draft) ,&nbsp;Hasan Kucukbay (Methodology Validation) ,&nbsp;Sara Nemouchi (Investigation) ,&nbsp;Lamia Bendjeddou (Investigation Validation Writing – original draft) ,&nbsp;Chawki Bensouici (Investigation Validation) ,&nbsp;Ali Debbi (Investigation) ,&nbsp;Thierry Roisnel (Investigation Software) ,&nbsp;Raouf Boulcina (Supervision) ,&nbsp;Abdelmadjid Debache (Project administration)","doi":"10.1080/10426507.2025.2584184","DOIUrl":"10.1080/10426507.2025.2584184","url":null,"abstract":"<div><div>A green and efficient approach was developed for the synthesis of twenty-three α-aminophosphonate derivatives (<strong>4a</strong>-<strong>4v</strong>) <em>via</em> the Kabachnik–Fields reaction, using acetylsalicylic acid as a novel eco-friendly Brønsted acid catalyst under ultrasound irradiation and solvent-free conditions. The target compounds were obtained in moderate to excellent yields (43 - 91%) and were structurally characterized by FTIR, ¹H NMR, ¹³C NMR, and single-crystal X-ray diffraction analysis. Notably, the crystal structure of compound <strong>4c</strong> was elucidated by X-ray diffraction, providing detailed molecular and supramolecular insights. The antioxidant activity of the synthesized compounds was evaluated through four <em>in vitro</em> assays (DPPH, ABTS, FRAP, and phenanthroline), with compounds <strong>4a</strong>, <strong>4c</strong>, <strong>4d</strong>, and <strong>4k</strong> demonstrating significant potency. Additionally, antifungal activity was assessed against <em>Fusarium oxysporum f. sp. lycopersici</em>, with compound <strong>4t</strong> exhibiting the highest inhibitory effect.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"201 1","pages":"Pages 96-109"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and integrated physicochemical–biological characterization of arsenic(III) bis(N,N′-diethyldithiocarbamato-S,S′) complexes with mixed thio and oxo donor ligands","authors":"Nitin Carpenter (Conceptualization Data curation Formal analysis Investigation Methodology Resources Software) ,&nbsp;Navdeep Sharma (Conceptualization Data curation Formal analysis Funding acquisition Investigation Methodology Project administration Resources Software Validation Writing – original draft Writing – review & editing) ,&nbsp;H. P. S. Chauhan (Supervision)","doi":"10.1080/10426507.2025.2580370","DOIUrl":"10.1080/10426507.2025.2580370","url":null,"abstract":"<div><div>A series of new arsenic(III) bis(dithiocarbamate) complexes with mixed thio and oxo donor ligands were synthesized <em>via</em> a targeted replacement reaction using arsenic(III) bis(N,N’-diethyldithiocarbamato-S,S’) chloride as the precursor. The powder XRD revealed nano-sized crystalline domains (20.63–23.01 nm) and monoclinic symmetry with unit cell volumes ranging from 1269–1280 Å^³. In the ESI-MS spectra, specific fragmentation patterns indicated the selective loss of SOCCH₃ and OOCCH₃ in compounds 4 and 5, respectively, yielding a notable base peak at 371.0 m/z. Compound 6 (arsenic(III) bis(N,N’-diethyldithiocarbamato-S,S’) thiosalicylate) decomposed thermally to form stable arsenic sulfide, aligning well with the predicted elemental composition. Thermal stability was confirmed through TGA and DTG analysis. Functionally, the nano-scale and unique structural features of these complexes confer enhanced antimicrobial properties, outperforming both free ligands and standard drugs. Using chloramphenicol and terbinafine as references, these derivatives demonstrated significant inhibition zones, suggesting promising applications in antimicrobial therapeutics. This study not only expands the understanding of arsenic-based coordination complexes but also underscores their potential as bioactive materials in medicinal chemistry.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"201 1","pages":"Pages 74-84"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive review on phosphogypsum management dynamics","authors":"Ertuğrul Çelik (Conceptualization Investigation Writing – review & editing) ,&nbsp;Cemre Avşar (Investigation Writing – review & editing) ,&nbsp;Suna Ertunç (Supervision Writing – review & editing)","doi":"10.1080/10426507.2025.2578202","DOIUrl":"10.1080/10426507.2025.2578202","url":null,"abstract":"<div><div>Sustainable development goals (SDGs) determined by the United Nations have underlined the necessity of circular economy practices, and concerns have been accelerated to sustain a transition between linear economy model to circular practices to accomplish the aim by 2030. The effort on this field is simply summarized as utilization of natural resources should be minimized and residual waste utilization should be maximized. Phosphogypsum (PG) is the by-product generated in phosphate fertilizer production process. Annual generation capacity of PG has risen to 300 million tons, however the statistical data regarding further processing underlines that 14% of PG generated is being utilized for various applications. Currently, PG management route lies mostly on storage, and 58% of PG is stockpiled. The rest 28% portion is discharged to coastal areas. Increasing the circularity of PG within the compliance to circular economy practices has been intensively focused because most of PG’s structure is composed of calcium sulfate, which strengthens its resemblance to natural gypsum, the rest being rare earth elements and heavy metals as the impurities. PG management indicates that the material does not create urgent environmental risks, however research on this field recommends enhanced PG processing rate rather than stockpiling, and the potential of PG utilization as a substitute for natural gypsum has been intensively evaluated. Developing a utilization pathway as a secondary resource would help effective resource management within the compliance to SDGs. Therefore, this paper provides a comprehensive review for the management of PG from a general point of view by analyzing the critical points in recycling and discussing possible potential application areas.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"201 1","pages":"Pages 1-23"},"PeriodicalIF":1.6,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145771943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New synthesis of substituted benzo-sulfonyl-amidine derivatives via C-N cross-coupling reactions of carbodiimides, sodium arylsulfinates, and aryl halides","authors":"Manijeh Nematpour (Data curation Formal analysis Methodology Supervision Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2574321","DOIUrl":"10.1080/10426507.2025.2574321","url":null,"abstract":"<div><div>In this contribution, a direct and speedy approach for the synthesis of a series of novel functionalized benzo<strong>-</strong>sulfonyl-amidine derivatives <em>via</em> copper-catalyzed, one-pot, three-component, C-N cross-coupling reaction of various aryl halides, carbodiimides, and sulfinate salts has been developed. The reaction proceeds in DMF at room temperature with no need for any ligand. The use of simple and readily available starting materials, mild copper-catalytic reaction conditions, no column chromatography, the synthesis of 12 new compounds, and good yields (72–90%) are remarkable specifications of this protocol.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1071-1077"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2-Pyridone scaffold as a precursor for different nitrogen-containing compounds: Synthesis, in vitro anticancer evaluation, and molecular docking","authors":"Israa Taha (Conceptualization Formal analysis Investigation Methodology Writing – original draft Writing – review & editing) ,&nbsp;Eman M. Keshk (Conceptualization Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing) ,&nbsp;Abdel-Galil M. Khalil (Conceptualization Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing) ,&nbsp;Ahmed Fekri (Conceptualization Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – review & editing)","doi":"10.1080/10426507.2025.2558683","DOIUrl":"10.1080/10426507.2025.2558683","url":null,"abstract":"<div><div>Research into breast cancer treatments is progressing and contemporary, particularly with a focus on tyrosine kinase receptors, which are crucial for regulating various cellular functions. The chemistry of the 2-pyridone scaffold allows for the creation of diverse molecular structures. Converting 2-pyridone into a hydrazide form enhances its biological activity. Using polyphosphoric acid enables effective electrophilic attacks, resulting in various polycyclic compounds as naphthyridine and pyridopyrimidine. These compounds are being evaluated as potential tyrosine kinase inhibitors, refined through the “rule of five” to improve their drug-like properties. In assessing their cytotoxicity, the MTT assay was performed on MCF-7 cell lines using different concentrations. Compounds 2, 4, 8, 10, 12, and 16 have demonstrated notable IC₅₀ values, surpassing the efficacy of doxorubicin, which has an IC₅₀ value of 11.86 µM. Among these compounds, 2, 4, and 8 are particularly distinguished by their favorable molecular docking simulation profiles. These compounds represent promising candidates for further investigation in the treatment of breast cancer.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 953-972"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of thieno[2,3-d] pyrimidine-sulfonamide as an anticancer agent: synthesis, crystal structure, cytotoxicity, molecular docking, and molecular dynamics simulation","authors":"Ayesha Akhtar (Conceptualization Data curation Formal analysis Investigation Methodology Software Visualization Writing – original draft) ,&nbsp;Tohasib Yusub Chaudhari (Data curation Investigation) ,&nbsp;Mohd Adnan (Data curation Software) ,&nbsp;Afreen Inam (Project administration Resources Supervision Validation Writing – review & editing)","doi":"10.1080/10426507.2025.2563899","DOIUrl":"10.1080/10426507.2025.2563899","url":null,"abstract":"<div><div>We outline the synthesis of <em>N</em>1-(5,6,7,8-Tetrahydro benzo [4,5] thieno[2,3-d] pyrimidine-4-yl) benzene-1,3-diamine derivatives using different sulfonyl chlorides and evaluated their anticancer activity against the MCF-7 cancer cell line. Among these 4-Nitro-<em>N</em>-(3-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)benzenesulfonamide (13) and 4-chloro-<em>N</em>-(3-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)benzene sulfonamide (7) is found to demonstrate significant anticancer activity. ADME analysis showed these compounds have low penetration power in the BBB and HIA. Molecular docking studies showed that compound 13 had a stable affinity for VEGFR-2 protein. MD simulation studies demonstrated a stable ligand-protein complex (compound 13: VEGFR-2). Therefore, compound 13 could be suggested as a potential template for further development of anticancer drugs.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1002-1012"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, X-ray crystal structures, spectroscopic characterization, DFT calculations, and molecular docking study of new N-(4-chlorobutanoyl)-N’-(2-, 3-, and 4-methoxyphenyl)thiourea derivatives","authors":"Hamza M. Abosadiya (Conceptualization Data curation Formal analysis Investigation Methodology Project administration Resources Software Validation Visualization Writing – original draft Writing – review & editing) ,&nbsp;El Hassane Anouar (Formal analysis Funding acquisition Investigation Methodology Resources Software Validation Visualization Writing – original draft Writing – review & editing) ,&nbsp;Bohari M. Yamin (Conceptualization Investigation Supervision Validation Visualization Writing – original draft)","doi":"10.1080/10426507.2025.2574290","DOIUrl":"10.1080/10426507.2025.2574290","url":null,"abstract":"<div><div>Herein, a series of new thiourea derivatives namely <em>N</em>-(4-chlorobutanoyl)-<em>N</em><strong><em>’</em></strong>-(2-methoxy phenyl)thiourea (<strong>1a</strong>), <em>N</em>-(4-chlorobutanoyl)-<em>N</em><strong><em>’</em></strong>-(3-methoxyphenyl)thiourea (<strong>1b</strong>) and <em>N</em>-(4-chloro butanoyl)-<em>N</em><strong><em>’</em></strong>-(4-methoxyphenyl)thiourea(<strong>1c</strong>) have been synthesized and characterized by FT-IR,¹H and ¹³C NMR spectroscopic techniques. Single-crystal X-ray diffraction analysis revealed that <strong>1a</strong> is monoclinic with P2₁/n space group, and <strong>1b</strong> and <strong>1c</strong> are triclinic with Pī space group. The isomerization effects of the methoxy groups in <strong>1a</strong>-<strong>1c</strong> were significantly observed in crystal packing, the centrosymmetric dimer formed by a pair of N—H…S intermolecular hydrogen bonds in <strong>1a</strong> and <strong>1b</strong> isomers, while, in the <strong>1c</strong> isomer, its crystal packing is linked by both N—H…O and N—H…S intermolecular hydrogen bonding interactions formed one-dimensional chains. DFT calculations have been implemented at the B3LYP/6-311++G(d,p) level of theory. The optimized geometrical parameters were compared with the experimental ones in the solid phase. NBO analysis reveals that the strongest donor-acceptor interactions correspond to electron donation between the lone pair (LP) on the thiourea nitrogen and the antibonding orbital π*_C=S in <strong>1a</strong>-<strong>1c</strong> with energies in the range 56–90 kcal/mol. The molecular docking investigation is carried out to determine the inhibitory effect of the synthesized thiourea isomers against the COVID-19 coronavirus. The estimated binding energies between the 6LU7-main protease and <strong>1a</strong>, <strong>1b,</strong> and <strong>1c</strong> isomers are −6.59, −6.87, and −6.74 kcal/mol, respectively.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 12","pages":"Pages 1054-1070"},"PeriodicalIF":1.6,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145469000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}