Jéssica Cristina de Almeida, Thais Aparecida Rodrigues, Thais Mota de Souza, Douglas M. S. Del Duque, Tânia Regina Giraldi and Vagner R. de Mendonça
{"title":"Thermal oxidation synthesis of MoS2/MoO3 composites for cationic dye adsorption†","authors":"Jéssica Cristina de Almeida, Thais Aparecida Rodrigues, Thais Mota de Souza, Douglas M. S. Del Duque, Tânia Regina Giraldi and Vagner R. de Mendonça","doi":"10.1039/D4NJ03363A","DOIUrl":"https://doi.org/10.1039/D4NJ03363A","url":null,"abstract":"<p >This study investigates the influence of synthesis parameters on the preparation of MoS<small><sub>2</sub></small>/MoO<small><sub>3</sub></small> composites and their adsorption performance for methylene blue (MB) dye removal. The research gap is based on searching for easily obtainable materials with high adsorption capacity. A 2<small><sup><em>k</em></sup></small> factorial design with a central point was employed to optimize the synthesis conditions, focusing on calcination temperature and time. The synthesized materials were characterized, revealing the MoS<small><sub>2</sub></small>/MoO<small><sub>3</sub></small> composition at the calcination temperature of 300 °C, with varying calcination times. In particular, the sample treated at 300 °C for 23 minutes (S-300/23) demonstrated the highest maximum adsorption capacity, reaching 505.1 mg g<small><sup>−1</sup></small>. The adsorption isotherm and kinetics were also evaluated, fitting with Langmuir and pseudo-first-order models, indicating monolayer adsorption and physisorption as the dominant mechanism, respectively. This study highlights the potential of MoS<small><sub>2</sub></small>/MoO<small><sub>3</sub></small> composites as efficient adsorbents for MB dye removal. The optimized synthesis conditions enable the production of this composite adsorbent in a single step under mild conditions. This efficiency and ease of production highlight its potential for further investigation.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 46","pages":" 19638-19649"},"PeriodicalIF":2.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yue Zhang, Renagul Abdurahman, Yaoxing Han, Shiji Liu, Rui Zhang, Ming Guan, Xue-Bo Yin, Jie Gao and Shuqi Wu
{"title":"MnO2 nanozyme@persistent luminescent nanoparticles for dual-modality glucose detection†","authors":"Yue Zhang, Renagul Abdurahman, Yaoxing Han, Shiji Liu, Rui Zhang, Ming Guan, Xue-Bo Yin, Jie Gao and Shuqi Wu","doi":"10.1039/D4NJ04409F","DOIUrl":"https://doi.org/10.1039/D4NJ04409F","url":null,"abstract":"<p >High blood glucose levels can cause diabetes, which in turn leads to various diseases, such as cardiovascular and cerebrovascular diseases, so monitoring of blood glucose levels is urgent. Here, we report persistent luminescent nanoparticles (PLNPs), Zn<small><sub>1.1</sub></small>Cu<small><sub>0.001</sub></small>In<small><sub>0.0009</sub></small>Ga<small><sub>1.8</sub></small>Ge<small><sub>0.1</sub></small>O<small><sub>4</sub></small> (ZCIGG), to avoid interference from background fluorescence in conventional optical sensing, surface-loaded with MnO<small><sub>2</sub></small> nanozymes for bimodal glucose detection. The two detection modes are validated with each other and are suitable for a wide range of situations. To this end, ZCIGG was prepared with afterglow emission at 500 nm and then integrated with MnO<small><sub>2</sub></small> nanosheets through a dissolved oxygen strategy. MnO<small><sub>2</sub></small> shows broad absorption and quenches the phosphorescence of ZCIGG. MnO<small><sub>2</sub></small> acts as a peroxidase-like enzyme to catalyze an H<small><sub>2</sub></small>O<small><sub>2</sub></small>-tetramethylbenzidine (TMB) reaction for the colorimetric detection of glucose, in the presence of glucose oxidase (GOx); MnO<small><sub>2</sub></small> also acts as an oxidase to catalyze the oxidation of H<small><sub>2</sub></small>O<small><sub>2</sub></small> to produce Mn<small><sup>2+</sup></small> and recover afterglow emission for the phosphorescent detection of glucose. Density functional theory and microscopic kinetic modelling provide a theoretical analysis of the catalytic mechanism of MnO<small><sub>2</sub></small> nanozymes for dual-modality detection. We also developed a mobile-phone-based intelligent analysis platform using the Python algorithm for the convenient on-site colorimetric and phosphorescent dual-detection of glucose.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 47","pages":" 19912-19919"},"PeriodicalIF":2.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rajesh Pratap, Soni Kumari, Nishtha Chaturvedi, Rajnikant Mishra and Subrato Bhattacharya
{"title":"Synthesis, characterization, and biological applications of zinc(ii) complexes of the methylthiosalicylate ligand†","authors":"Rajesh Pratap, Soni Kumari, Nishtha Chaturvedi, Rajnikant Mishra and Subrato Bhattacharya","doi":"10.1039/D4NJ03927K","DOIUrl":"https://doi.org/10.1039/D4NJ03927K","url":null,"abstract":"<p >A series of Zn(<small>II</small>) complexes, [Zn(MTS)<small><sub>2</sub></small>(TMEDA)] (<strong>1</strong>), [Zn(MTS)<small><sub>2</sub></small>(2,2′-bipy.)] (<strong>2</strong>), [Zn(MTS)<small><sub>2</sub></small>(1,10-phen.)] (<strong>3</strong>) and [Zn(MTS)<small><sub>2</sub></small>(4,4-bipy.)<small><sub>2</sub></small>]<small><sub><em>n</em></sub></small> (<strong>4</strong>), where MTS = methylthiosalicylate, TMEDA = tetramethyl ethylenediamine, bipy. = bipyridyl, and phen. = phenanthroline, have been synthesized and characterized by single crystal X-ray analysis and other spectroscopic techniques. The geometry of complex <strong>3</strong> is distorted square pyramidal around the Zn center, while complex <strong>2</strong> has distorted trigonal bipyramidal geometry. Complexes <strong>1</strong> and <strong>4</strong> show distorted tetrahedral geometry, of which complex <strong>4</strong> has a zig-zag polymeric structure. Due to differences in geometries, these Zn complexes are expected to exhibit differences in their biological activities. We have carried out studies on the DNA and protein binding, anticancer activity and cytotoxicity of these complexes. The anticancer activities were cell-line dependent; however, complex <strong>4</strong> was found to be the most active complex.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 47","pages":" 19763-19778"},"PeriodicalIF":2.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis of Co- and V-doped Ta1.1O1.05 electrode material using tryptophan- and aspartic-acid-functionalized boron-doped graphene quantum dots with excellent supercapacitor performance†","authors":"Xia Jinming, Li Ruiyi, Li Zaijun and Gao Mingjie","doi":"10.1039/D4NJ04172K","DOIUrl":"https://doi.org/10.1039/D4NJ04172K","url":null,"abstract":"<p >Tantalum oxide has emerged as an important electrode material for supercapacitors due to its multiple redox capabilities, high capacitance and structural stability, but the low electrical conductivity prevents its practical applications. This study reports the synthesis of Co- and V-doped Ta<small><sub>1.1</sub></small>O<small><sub>1.05</sub></small> using tryptophan- and aspartic-acid-functionalized boron-doped graphene quantum dots (DWB-GQD). Ta<small><sup>5+</sup></small>, V<small><sup>5+</sup></small> and Co<small><sup>3+</sup></small> were combined with DWB-GQD to form water-soluble complexes. The complex was then soaked in cotton, dried and annealed at 850 °C in an N<small><sub>2</sub></small> atmosphere. The resulting Ta<small><sub>1.1</sub></small>O<small><sub>1.05</sub></small> nanocrystals showed a cube-like nanostructure. The self-doping of low-valent Ta, V and Co species induced the production of oxygen vacancies. The presence of oxygen vacancies narrowed the bandgap and created new electron transfer pathways. The graphene surface modification accelerated the electron transfer from Ta<small><sub>1.1</sub></small>O<small><sub>1.05</sub></small> to graphene and improved the structural stability. The unique structure significantly improved the conductivity and led to a wide safe voltage window of 1.9 V. The symmetrical supercapacitor with Co/V–Ta<small><sub>1.1</sub></small>O<small><sub>1.05</sub></small>@DWB-GQD electrodes and a 1 M Li<small><sub>2</sub></small>SO<small><sub>4</sub></small>/PVA gel electrolyte exhibited high specific capacitance (560.9 F g<small><sup>−1</sup></small> at a current density of 1 A g<small><sup>−1</sup></small>), high-rate capacitance (365.55 F g<small><sup>−1</sup></small> at a current density of 10 A g<small><sup>−1</sup></small>), cycling stability (99.5% capacitance retention over 10 000 cycles), and energy density (140.63 W h kg<small><sup>−1</sup></small> at a power density of 475 W kg<small><sup>−1</sup></small>). Based on these results, the soft supercapacitor shows a wide application prospect in wearable electronic devices.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 47","pages":" 20085-20094"},"PeriodicalIF":2.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Exsolution of Fe, Co, and Ni supported catalysts from LaBO3 (B = Fe, Co, Ni) perovskites for ammonia synthesis†","authors":"Nan Zhou, Fanyi Kong and Ya Tang","doi":"10.1039/D4NJ03626C","DOIUrl":"https://doi.org/10.1039/D4NJ03626C","url":null,"abstract":"<p >The traditional impregnation method for preparing supported catalysts often faces challenges such as particle agglomeration and weak support–metal interactions. This study focuses on utilizing the exsolution method to prepare Fe, Co, and Ni supported catalysts from ABO<small><sub>3</sub></small>-type perovskites, aiming to overcome these challenges. Experimental results show that LaBO<small><sub>3</sub></small> perovskites with different B site metals (B = Fe, Co, Ni) exhibit different metal exsolution kinetics in the ammonia synthesis reaction. LaNiO<small><sub>3</sub></small> demonstrates an initial activity of 782.2 μmol g<small><sup>−1</sup></small> h<small><sup>−1</sup></small> within the first 2 hours of the reaction, maintaining stability beyond 80 hours. In contrast, LaFeO<small><sub>3</sub></small> and LaCoO<small><sub>3</sub></small> exhibit prolonged initiation periods for the metal exsolution process, reaching activities of 7873.8 μmol g<small><sup>−1</sup></small> h<small><sup>−1</sup></small> and 8046.7 μmol g<small><sup>−1</sup></small> h<small><sup>−1</sup></small>, respectively, after approximately 80 hours. The degree of B-site metal exsolution was investigated using X-ray absorption fine structure (XAFS) and Rietveld refinement of XRD data, revealing exsolution rates of 72.03%, 69.3%, and 86.3% for Fe, Co, and Ni, respectively, after 80 hours of reaction. This study not only introduces the exsolution method for ammonia synthesis but also empirically validates several computational predictions, thereby supporting both theoretical and practical research.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 46","pages":" 19700-19707"},"PeriodicalIF":2.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiaohua Huang, Jing Miao, Hongyu Zheng, Lingjing Mao, Zhe Ding, Xinyu Yu, Jingtao Xu, Jiaming Lan and Aiguo Hu
{"title":"Synthesis of naphthoquinone-fused enediyne sugar polysulfates for nanomolar inhibition of coronavirus†","authors":"Xiaohua Huang, Jing Miao, Hongyu Zheng, Lingjing Mao, Zhe Ding, Xinyu Yu, Jingtao Xu, Jiaming Lan and Aiguo Hu","doi":"10.1039/D4NJ03596H","DOIUrl":"https://doi.org/10.1039/D4NJ03596H","url":null,"abstract":"<p >It has been four years since the emergence of the COVID-19 pandemic, and the ongoing threat it poses to human health and life underscores the continued need for the development of antiviral medications as a means of mitigating future viral outbreaks. In this study, we present a novel class of antiviral compounds, naphthoquinone-fused enediyne sugar polysulfates, which have demonstrated efficacy against coronaviruses by targeting the conserved receptor binding domain on spike proteins. These compounds induce irreversible damage to the viral proteins that are essential for binding to host cells, resulting in inhibition of viral infection at nanomolar concentrations with minimal cytotoxic effects. Notably, the selectivity index of these compounds exceeds 50 000, suggesting significant potential for further development in antiviral therapeutics against coronavirus.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 46","pages":" 19379-19383"},"PeriodicalIF":2.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"MnO2 nanoparticles supported on graphitic carbon nitride as an electrocatalyst for oxygen reduction and evolution","authors":"Aušrinė Zabielaitė, Virginija Kepenienė, Dijana Šimkūnaitė, Raminta Stagniūnaitė, Vitalija Jasulaitienė, Giedrius Stalnionis, Jūratė Vaičiūnienė, Loreta Tamašauskaitė-Tamašiūnaitė and Eugenijus Norkus","doi":"10.1039/D4NJ03407D","DOIUrl":"https://doi.org/10.1039/D4NJ03407D","url":null,"abstract":"<p >The aim of this study is to present a straightforward methodology for the preparation of non-precious metal catalysts comprising MnO<small><sub>2</sub></small> and carbonaceous materials, namely graphite powder (C), graphitic carbon nitride (gCN), and graphitic carbon nitride/graphite powder (gCN/C) substrates. The morphology and composition of the prepared MnO<small><sub>2</sub></small>/C, MnO<small><sub>2</sub></small>–gCN, and MnO<small><sub>2</sub></small>–gCN/C catalysts have been investigated using X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), and inductively coupled plasma optical emission spectroscopy (ICP-OES). The electrochemical performance of the prepared MnO<small><sub>2</sub></small>/C, MnO<small><sub>2</sub></small>–gCN, and MnO<small><sub>2</sub></small>–gCN/C catalysts has been investigated for the oxygen reduction reaction (ORR) and oxygen evolution (OER) reaction using cyclic and linear voltammetry. All of the investigated catalysts exhibited enhanced electrocatalytic activity with regard to the ORR and OER processes when compared with the bare substrates. The MnO<small><sub>2</sub></small>–gCN/C catalyst was found to be the most efficient catalyst for both investigated reactions when compared with MnO<small><sub>2</sub></small>/C and MnO<small><sub>2</sub></small>–gCN. The MnO<small><sub>2</sub></small>–gCN/C catalyst demonstrated the most positive ORR onset potential of 0.9 V and the most negative OER onset potential of 1.53 V. Furthermore, it demonstrated remarkable stability, retaining approximately 85% of its initial signal after a continuous test of 24 hours in both long-term ORR and OER processes.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 46","pages":" 19389-19402"},"PeriodicalIF":2.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Siyuan Liu, Junqing Chang, Ruofan Zhang, Kaifa Cao, Zanhong Deng, Shimao Wang, Libing You, Xiaodong Fang and Gang Meng
{"title":"A Cd2GeO4 hexagonal plate based breath acetone chemiresistor for diabetes diagnosis†","authors":"Siyuan Liu, Junqing Chang, Ruofan Zhang, Kaifa Cao, Zanhong Deng, Shimao Wang, Libing You, Xiaodong Fang and Gang Meng","doi":"10.1039/D4NJ04107K","DOIUrl":"https://doi.org/10.1039/D4NJ04107K","url":null,"abstract":"<p >The investigation of novel ternary metal oxide based breath acetone chemiresistors has garnered interest in a facile diagnosis of diabetes <em>via</em> breath analysis. In this work, a sodium dodecyl sulfate (SDS) surfactant has been employed to tune the morphology of olivine type Cd<small><sub>2</sub></small>GeO<small><sub>4</sub></small> from nanoparticles (CGO-NPs) to hexagonal plates (CGO-HPs), resulting in a significant enhancement in response to acetone. The CGO-HPs based acetone chemiresistor shows a high response (7.87) to 10 ppm acetone at 275 °C, with fast response (12 s) and recovery (35 s) times, as well as commendable reproducibility. Moreover, the CGO-HPs chemiresistor could accurately and promptly identify the real diabetic patients <em>via</em> breath acetone analysis, demonstrating the potential of ternary oxide based acetone chemiresistors in non-invasive diabetic diagnosis.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 47","pages":" 19869-19875"},"PeriodicalIF":2.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142761629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zongqi Chen, Aibo Li, Yushan Xie, Haoqi Long, Qiang Zhou, Long Jiang, Peng Ren and Zhengliang Wang
{"title":"Synchronously improved luminescence efficiency and thermal stability of organic–inorganic chloride single crystals through doping of Sb3+†","authors":"Zongqi Chen, Aibo Li, Yushan Xie, Haoqi Long, Qiang Zhou, Long Jiang, Peng Ren and Zhengliang Wang","doi":"10.1039/D4NJ04101A","DOIUrl":"https://doi.org/10.1039/D4NJ04101A","url":null,"abstract":"<p >Herein, (CH<small><sub>3</sub></small>)<small><sub>4</sub></small>NMnCl<small><sub>3</sub></small> doped with Sb<small><sup>3+</sup></small> single crystals were grown at room temperature. The crystal structure was confirmed by the single-crystal X-ray diffraction at 293 K. The doping of Sb<small><sup>3+</sup></small> not only improves the excitation intensity in the blue-light region but also red emission only from Mn<small><sup>2+</sup></small>. The emission intensity (<em>I</em><small><sub>e</sub></small>) of (CH<small><sub>3</sub></small>)<small><sub>4</sub></small>NMnCl<small><sub>3</sub></small>:0.5%Sb<small><sup>3+</sup></small> is about 1.5 times higher than that of (CH<small><sub>3</sub></small>)<small><sub>4</sub></small>NMnCl<small><sub>3</sub></small>. The internal and external quantum yield (IQY and EQY) values excited by 450 nm light for the former are 78.6% and 16.0%, which are much higher than those of the latter (56.3% and 10.7%), indicating that Sb<small><sup>3+</sup></small> can effectively transfer energy to Mn<small><sup>2+</sup></small>. Moreover, the doping of Sb<small><sup>3+</sup></small> is beneficial to the thermal stability. The <em>I</em><small><sub>e</sub></small> of (CH<small><sub>3</sub></small>)<small><sub>4</sub></small>NMnCl<small><sub>3</sub></small>:0.5%Sb<small><sup>3+</sup></small> at 150 °C is about 1.2 times higher than that of (CH<small><sub>3</sub></small>)<small><sub>4</sub></small>NMnCl<small><sub>3</sub></small> at 25 °C. Meanwhile, the white LED based on (CH<small><sub>3</sub></small>)<small><sub>4</sub></small>NMnCl<small><sub>3</sub></small>:0.5%Sb<small><sup>3+</sup></small> also exhibits good optoelectronic performance. Hence, this work provides a new strategy to explore hybrid manganese(<small>II</small>) chlorides for white LEDs.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 45","pages":" 19030-19033"},"PeriodicalIF":2.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sheng-Qi Huang, Yan-Jun Zhang, Zhong-Hua Wang and Fei Xiong
{"title":"Computational discovery of SARS-CoV-2 main protease inhibitors via a virtual screening, molecular docking, molecular dynamics and MM/PBSA calculation-driven approach","authors":"Sheng-Qi Huang, Yan-Jun Zhang, Zhong-Hua Wang and Fei Xiong","doi":"10.1039/D4NJ03475A","DOIUrl":"https://doi.org/10.1039/D4NJ03475A","url":null,"abstract":"<p >Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), responsible for coronavirus disease 2019 (COVID-19), has evoked a global pandemic. Due to its rapid transmission rate and the severity of illness, the urgent need for the expedited design and development of effective therapeutics is evident. Computer-aided drug design (CADD) methods have been employed to accelerate the drug development process. More than 30 000 medication compounds were subjected to virtual screening for the SARS-CoV-2 main protease. The top 10 molecules based on the binding affinity scores were chosen and subjected to extra-precision docking and their pharmacokinetic properties were explored to validate whether they bound well to the SARS-CoV-2 main protease. The results indicated that the binding free energy values between Mpro and these ligands predominantly fall within the range of −7 to −8 kcal mol<small><sup>−1</sup></small>, suggesting relatively stable interactions between the ligands and the protein target. Significant contributions to the binding of most small molecules were identified through molecular dynamics simulations and MM/PBSA (molecular mechanics/Poisson–Boltzmann surface area) analyses, with residues such as His164, Glu166, and Asp187 being found to be crucial. Therefore, these residues have been recognized as potential targets for drug design. In summary, ZINC000306568896 exhibited the optimal binding free energy of −28.68 kcal mol<small><sup>−1</sup></small> and was evaluated as the lead compound with the strongest binding affinity in this series. Its favourable pharmacokinetic properties and its stable association with the active site suggest that it is a promising lead inhibitor for SARS-CoV-2. These results demonstrate that this ligand has great potential to be an ideal lead inhibitor for SARS-CoV-2 and to expedite the development of therapeutic interventions against COVID-19.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 46","pages":" 19650-19660"},"PeriodicalIF":2.7,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}