Journal of Molecular Structure最新文献

{"title":"Biogenic fabrication of α-h Phase 2D-MoO3 nanomaterials: Comprehensive analysis of physicochemical and impedance properties for biological and photocatalytic applications","authors":"Surendhiran Srinivasan ,&nbsp;Jagan Krishnaveni Selva Ganeshan ,&nbsp;Karthik Arumugam ,&nbsp;Rajendran Venkatachalam","doi":"10.1016/j.molstruc.2024.140811","DOIUrl":"10.1016/j.molstruc.2024.140811","url":null,"abstract":"<div><div>The design of high aspect ratio nanomaterials for environmental remedies is gaining attention, mainly through eco-friendly approaches. This study presents the first-ever report on the green preparation of molybdenum oxide nanoparticles (MoO₃ NPs) using a leaf extract derived from <em>Eucalyptus</em>. XRD and Rietveld refinement analysis confirmed the effect of calcination temperature in obtaining the α- and h- phases of MoO₃ NPs. The FTIR analysis revealed the functional group characteristics of MoO₃ NPs. By the influence of <em>Eucalyptus</em> extract mediation, FE-SEM images showed the hexagonal shape of MoO₃ NPs with well-organized 2D rod-like structures mediated by the Eucalyptus extract. The h-MoO₃ nanocrystalline materials with a higher concentration (100 mg/µL) demonstrated exceptional antioxidant and antibacterial characteristics against multi-drug-resistant bacteria, specifically <em>S. aureus</em> and <em>E. coli</em>. The photocatalytic activity for the dye degradation process was investigated with measurement of MoO₃ NPs point-of-zero charges against different pH (1.8, 3.8, and 5.8) and (3.7, 5.7, and 7.7) of Rhodamine B and Brilliant Blue dye solution. The precise point of zero-charge of MoO₃ NPs degraded 99.08% of Rhodamine B dye within 90 min, with a 4.98 × 10⁻² min⁻¹ degradation rate. The cost-effective and environmentally friendly method for the production of 2D MoO₃ nanocrystalline rods demonstrates excellent catalytic performance and introduces a novel framework for advancing photocatalyst applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140811"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of compounds including cyclopropane ring: Selectivity in additions","authors":"Abdullah Menzek ,&nbsp;Sedef Sirtbasi ,&nbsp;Ertan Sahin ,&nbsp;Cetin Bayrak ,&nbsp;Mahire E. Olgun ,&nbsp;Ali Yavari ,&nbsp;Sefa Bayram ,&nbsp;Mohsen Rezaei","doi":"10.1016/j.molstruc.2024.140807","DOIUrl":"10.1016/j.molstruc.2024.140807","url":null,"abstract":"<div><div>As a result of reactions such as addition, <em>cis</em> diolization, esterification and bromination, thirteen compounds containing spirocyclopropane were synthesized from spiro[2,4]hepta-4,6-diene (<strong>5</strong>) as the starting compound. Among these compounds, seven compounds also have an additional cyclopropane ring. A 1,3-Dipolar cycloaddition reaction of the compound obtained from cycloheptatriene-PTAD, an adduct was selectively synthesized. Additionally, bromine was selectively added to the <em>endo</em>-ester, resultingthe reaction of <strong>5</strong> and ethyl diazoacetate. The rearranged product monobromo <strong>12</strong> was obtained from reaction molecular bromine with compound <strong>7</strong>, The structure of its was determined by X-ray diffraction analysis. The structure of some compounds (<strong>9, 23</strong> and <strong>24</strong>) were also determined by X-ray diffraction analysis. Additionally, compound <strong>27</strong> was obtained as endo-selectivity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140807"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748264","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In-situ prepared zeolitic imidazolate framework (ZIF-8) @ carboxymethyl cellulose composite adsorbents for methylene blue removal","authors":"Mingyu Liu ,&nbsp;Xue Zhao ,&nbsp;Chenghao Zhou ,&nbsp;Ligang Wei ,&nbsp;Guolin Shao ,&nbsp;Na Liu ,&nbsp;Ji Qian","doi":"10.1016/j.molstruc.2024.140799","DOIUrl":"10.1016/j.molstruc.2024.140799","url":null,"abstract":"<div><div>In this study, zeolitic imidazolate framework (ZIF-8)-based composite adsorbents (ZIF-8@CMC/Fe, ZIF-8@CMC/Al, or ZIF-8@CMC/Cr) were synthesized by the in-situ growth method and employed for the adsorption of methylene blue (MB) dye from aqueous solutions. The carboxymethyl cellulose (CMC) hydrogel beads crosslinked with metal ions (Fe³⁺, Al³⁺, or Cr³⁺) were employed as host materials. The confinement effect resulted in the formation of small, non-agglomerated ZIF-8 nanoparticles within the porous CMC hydrogel beads, which effectively enhanced the adsorption performance of ZIF-8-based composite adsorbents. The findings of the study indicated that the metal ion species exerted a notable influence on the microstructure and physicochemical characteristics of the CMC hydrogel host materials. Compared to CMC hydrogels cross-linked with Al³⁺ or Cr³⁺, CMC hydrogels cross-linked with Fe³⁺ demonstrate a high specific surface area (23.753 m²/g) and a developed pore structure, which is attributed to a high degree of cross-linking. Therefore, the ZIF-8@CMC/Fe composite adsorbent contains a higher proportion of ZIF-8, resulting in a higher maximum adsorption capacity of ZIF-8@CMC/Fe (546.6 mg/g) than that of ZIF-8@CMC/Al (344.9 mg/g) and ZIF-8@CMC/Cr (191.6 mg/g), based to Langmuir isotherm model(R^2, 0.978–0.996). The optimal adsorption of MB on ZIF-8@CMC/Fe was achieved at pH=6, with a contact time of 360 min and an adsorbent concentration of 1.0 g/L. Under these conditions, the removal efficiency of MB on ZIF-8@CMC/Fe (500 mg/L) reached 90.51 %. ZIF-8@CMC/Fe exhibits a high and stable MB adsorption capacity over a wide pH range (3–10), and maintains its excellent adsorption capacity after five adsorption-regeneration cycles. The adsorption of MB by ZIF-8@CMC/Fe is primarily attributed to interactions between the active groups and MB, including hydrogen bonding, electrostatic interactions and π-π stacking.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140799"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coumarin Schiff base derivatives with asymmetric naphthalene: Synthesis, mesomorphic studies and DFT calculations","authors":"Kanu D. Katariya,&nbsp;Rina Soni","doi":"10.1016/j.molstruc.2024.140703","DOIUrl":"10.1016/j.molstruc.2024.140703","url":null,"abstract":"<div><div>Coumarin Schiff base derivatives <strong>NC(2–16</strong>) with 7-(decyloxy)naphthalen-2-yl-4-formylbenzoate have been designed, synthesized and characterized by IR, ¹H NMR, ¹³C NMR, ESI-MS and CHN analysis followed by study of mesomorphic properties using polarizing optical microscopy (POM) and differential scanning calorimetry (DSC) analysis. In this homologous series <strong>NC(6–16)</strong>, decyloxy chain was kept constant and systematic variation was carried out at coumarin end of the molecule. In this series <strong>NC(2–16</strong>), compounds <strong>NC2</strong> to <strong>NC5</strong> exhibited enantiotropic smectic A (SmA) with fan shaped texture. On increasing chain length to hexyloxy in compound <strong>NC6</strong>, enantiotropic SmC mesophase was observed along with SmA mesophase with low stability during cooling cycle. While higher analogous in this series with <em>n</em> = 7,8,10,12,14,16, have exhibited enantiotropic SmC mesophase with various texture including broken fan, sanded and broken focal conic texture. Tilted SmC mesophase for one of the compound is confirmed by VT-XRD analysis. The DFT calculations for all the compounds and literature reference molecules were studied and compared with structural (length, aspect ratio) and electronic (dipole moment, polarizability) parameters followed by discussions. Incorporation of coumarin moiety was found to play role in increasing stability of mesophase due to increase in dipole moment and polarizability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140703"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and solid-state characterization of two novel berberine chloride cocrystals with benzene derivatives","authors":"Qingyi He ,&nbsp;Tianyi Xiang ,&nbsp;Shuyu Liu ,&nbsp;Changquan Calvin Sun","doi":"10.1016/j.molstruc.2024.140808","DOIUrl":"10.1016/j.molstruc.2024.140808","url":null,"abstract":"<div><div>In this study, two novel salt-cocrystals of berberine chloride (BCl) with structurally similar benzene derivatives, i.e., 3-hydroxybenzoic acid (3HBA) and isophthalic acid (IA), were prepared. Their solid-state properties were characterized by complementary techniques, including single-crystal and powder X-ray diffractometry, thermogravimetric-differential scanning calorimetry, Fourier-transformed infrared spectroscopy, and dynamic moisture sorption analysis. Both cocrystals had lower hygroscopicity than BCl. An analysis of the properties of these cocrystals along with a previously published berberine chloride-resorcinol cocrystal suggests that a greater number of hydroxyl groups in these cocrystal formers may favor faster dissolution, measured by both intrinsic dissolution rate and powder dissolution.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140808"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the anticancer potential of newly synthesized N4-substituted thiosemicarbazones: In silico and in vitro biological approaches","authors":"Vipin Singh ,&nbsp;Jebiti Haribabu ,&nbsp;Daniel Moraga ,&nbsp;Juan F. Santibanez ,&nbsp;Anandaram Sreekanth","doi":"10.1016/j.molstruc.2024.140764","DOIUrl":"10.1016/j.molstruc.2024.140764","url":null,"abstract":"<div><div>Four thiosemicarbazones by using tolualdehyde and cuminaldehyde having the formula, R²−(S)C−HN−N<img>HC−R¹[R¹ = CH₃ &amp; R² = C₄H₉N (TAP), R² = C₄H₉NO &amp; R¹ = CH₃ &amp; (TAM), R² = C₄H₉N &amp; R¹ = (CH₃)₂CH (CMP), R² = C₄H₉NO &amp; R¹ = (CH₃)₂CH (CMM)] have been synthesized. The compound interactions were assessed using their UV−visible, infrared, NMR, and HRMS spectra. Single−crystal X−ray diffraction was employed to know the molecular structure of CMP and TAP. The compounds were assessed for their interactions with Calf−Thymus (CT)−DNA using spectroscopic titrations using both emission and absorption spectra. As per the research findings on DNA binding, the compounds interactively interacted with DNA, as indicated by the hypochromic and slight red shift. TAP exhibited a high binding constant (5.16 <strong>×</strong> 10⁵), suggesting a stronger binding to CT−DNA compared to other compounds. The fluorescence titration spectra of BSA binding experiments exhibited a noteworthy hypochromic shift and red shift, displaying a strong interaction of chemicals with BSA. EGFR protein docking examination demonstrated the potential of compounds to treat the targets. TAP displayed the highest binding score (–6.4230 Kcal/mol) to EGFR with the four compounds. To compute density functional theory (DFT), B3LYP/6−311 G (d, p) level theories have been implemented. Generated compounds' computational analyses reveal the structural stability of compound TAP than the rest synthesized ligands. SwissADME investigations indicate that the LogP values for each compound are less than five indicating that they have the right lipophilicity characteristics. All newly synthesized compounds follow Lipinski's rule of drug lines. A good result for this characteristic is indicated by the low degree of synthetic accessibility, which falls between two and three. Each of the compounds (TAP−CMM) can develop into a viable oral medicine. Each compound (TAP−CMM) was tested for its anticancer potential using MCF−7, MCF−10A, A549, and human HepG−2 liver. TAP demonstrated favorable efficacy in HepG−2 liver cancer cells, exhibiting IC₅₀ values of 23.1 μM.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140764"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Characterization, DFT Analysis, Pharmacokinetics, and Inhibition of Mpro and RdRp of SARS-CoV-2 by Two Dihydropyrimidines Derivatives","authors":"Samia Mammeri ,&nbsp;Rachida Kerkour ,&nbsp;Nadjib Chafai ,&nbsp;Hassina Harkat ,&nbsp;Saleh Chafaa","doi":"10.1016/j.molstruc.2024.140797","DOIUrl":"10.1016/j.molstruc.2024.140797","url":null,"abstract":"<div><div>In this work, two dihydropyrimidines derivatives: Ethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (2-DHPM) and Ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4-DHPM), were produced by a multi-component process, whose the yields were 83% and 90% respectively. FT-IR, UV-Vis, melting point, and NMR spectroscopy techniques were used to determine the structures of the two substances. Also, the density functional theory (DFT) was employed to discuss the reactivity of the created molecules as well as some parameters, including the energies of the frontier molecular orbitals (HOMO and LUMO), the dipole moment(µ), the energy gap ΔEgap (E_LUMO-E_HOMO), the global hardness (η), the global softness (σ), the absolute electronegativity (χ), and the electrophilicity index (ω). Also, predicted ADME-T were performed and the obtained parameters indicated that the compounds under investigation should have good oral bioavailability. Additionally, in silico docking was used to evaluate the studied derivative's inhibitory activity for the SARS-CoV-2 main protease (Mpro) and RNA dependent RNA polymerase (RdRp). These discoveries might open the door for the creation and evaluation of brand-new SARS-CoV-2 treatments.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140797"},"PeriodicalIF":4.0,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New mercaptopyrimidine derivatives synthesized with expected antimicrobial and antioxidant properties and theoretical study","authors":"Hala E.M. Tolan ,&nbsp;Eman H.I. Ismael ,&nbsp;Hassan M. Awad ,&nbsp;Asmaa M Fahim","doi":"10.1016/j.molstruc.2024.140795","DOIUrl":"10.1016/j.molstruc.2024.140795","url":null,"abstract":"<div><div>In this elucidation, we synthesized different heterocyclic containing the thiopyrimidine nuclei, through the esterification of 2-mercapto pyrimidine with ethyl chloroacetate to give the corresponding ethyl 2-(pyrimidine-2-ylthio)acetate. Treatment of the ester compound <strong>3</strong> with hydrazine hydrate gave 2-(pyrimidin-2-ylthio)acetohydrazide <strong>4</strong> which acts as the building block for the synthesis of different heterocycles. Firstly the reaction with phenylisothiocyanate to afford the hydrazinecarbothioamide derivative <strong>6</strong> which cyclized in the presence of acidic and basic medium to give ((pyrimidin-2-ylthio)methyl)-1,3,4-thiadiazol-2-amine and triazole derivatives <strong>7,8</strong>; respectively. Additionally, the formation of 2-((hydrazinylmethylthio)pyrimidine<strong>10</strong> which is reacted with galactose ring to give methyl)hydrazinyl)hept‑6-ene-1,2,3,4,5-pentayl pentaacetate derivative <strong>13</strong> in the presence of acetic acid. All the synthesized compounds were investigated through spectral analysis of ¹HNMR, ¹³CNMR, FT-IR, and mass spectrum. Moreover, the antimicrobial activity of the samples was examined <em>in vitro</em> on both gram-positive and gram-negative bacteria and fungi. Compound <strong>13</strong> displayed a strong efficiency against <em>Bacillus cereus, Staphylococcus aureus,</em> and <em>Pseudomonas aeruginosa,</em> All tested heterocycles exhibited remarkable inhibitory effects against the other pathogenic organisms. Antifungal screening of synthesized heterocycles varied and ranged from no activity to strong activity against <em>Fusarium solani</em> and demonstrated remarkably strong inhibitory activity against <em>Candida albicans</em>. Among all the heterocycles showed high antioxidant activity<em>.</em> These biological results were confirmed through molecular docking analysis utilizing different proteins. Furthermore, the optimization of these compounds was utilized through the DFT/B3LYP/6–311(G) basis set and elucidation of their descriptors and enhanced the biological activities</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140795"},"PeriodicalIF":4.0,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive evaluation of purine analogues: Cytotoxic and antioxidant activities, enzyme inhibition, DFT insights, and molecular docking analysis","authors":"Medine Canakdag ,&nbsp;Mehran Feizi-Dehnayebi ,&nbsp;Sevgi Kundu ,&nbsp;Dicle Sahin ,&nbsp;İlhan Özer İlhan ,&nbsp;Sadeq K. Alhag ,&nbsp;Laila A. Al-Shuraym ,&nbsp;Senem Akkoc","doi":"10.1016/j.molstruc.2024.140798","DOIUrl":"10.1016/j.molstruc.2024.140798","url":null,"abstract":"<div><div>This study presents a comprehensive analysis of purine analogues, focusing on their biological evaluations, including antioxidant, cytotoxic activity, and enzyme inhibition, alongside in-depth computational assessments using density functional theory (DFT) and molecular docking. A series of purine analogues were synthesized, characterized, and subjected to antioxidant assays to determine their radical scavenging capabilities, and cytotoxicity was evaluated against various cancer cell lines (A549 and DLD-1) to assess their potential therapeutic efficacy. The experimental findings indicated that certain purine derivatives exhibited significant antioxidant properties and cytotoxic effects, highlighting their potential as bioactive compounds. Furthermore, the synthesized purine analogues showed α-glucosidase enzyme inhibitory activity at all concentrations investigated except molecule <strong>2a</strong>. The geometry of compounds was optimized under the DFT/B3LYP/6–311++<em>G</em> (d,p) level of calculation in order to investigate the electronic behaviors. The MEP surface and HOMO-LUMO analysis of compounds were studied to predict the reactive sites for electrophilic and nucleophilic attacks and biological activity and stability. Molecular docking simulations against two distinct protein receptors (PDB ID: <span><span>3KJF</span><svg><path></path></svg></span> and <span><span>3WZE</span><svg><path></path></svg></span>) to explore their impact on cancer cells, considering the promising cytotoxic activity of compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140798"},"PeriodicalIF":4.0,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of cytotoxicity, chemical composition, antioxidant potential, apoptosis relationship, molecular docking, and MM-GBSA analysis of Rumex crispus leaf extracts","authors":"Burak Tüzün","doi":"10.1016/j.molstruc.2024.140791","DOIUrl":"10.1016/j.molstruc.2024.140791","url":null,"abstract":"<div><div>Medicinal plants have been used in the treatment of diseases for centuries due to their pharmaceutical activities. It is known that a significant majority of medicinal plants have antimicrobial, antiplasmodial and antitrypanosomal activities and are also effective in the treatment of infections. Medicinal plants also make significant contributions to cancer treatment. Medicinal plants of the <em>Rumex genus</em> are widely used in the treatment of skin, liver inflammation-related diseases as well as cancer. Rumex crispus, a sub-class of the Rumex genus, is a perennial plant known for its wavy and curly leaves and is used as a useful alternative in traditional medicine. In this study, cytotoxicity of Rumex crispus plant extracts was determined by MTT method. Extract contents of the plant were determined by GC-MS, antioxidant capacity by kit and relationship with apoptosis genes by RT-PCR. Finally, the molecular interactions between <em>Rumex crispus</em> leaf extracts and certain proteins associated with colon cancer (PDB ID: <span><span>3DTC</span><svg><path></path></svg></span> and <span><span>4UYA</span><svg><path></path></svg></span>) and lung cancer (PDB ID: <span><span>4ZXT</span><svg><path></path></svg></span> and <span><span>5ZMA</span><svg><path></path></svg></span>) were investigated and their respective activity were compared. The binding free energy of the molecule with the highest docking score is computed using MM/GBSA techniques.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140791"},"PeriodicalIF":4.0,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}