ChemistrySelect最新文献

Applications of Graphene Derivatives in All-Solid-State Supercapacitors 石墨烯衍生物在全固态超级电容器中的应用

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202404345

Dr. Edwin T. Mombeshora, Dr. Edigar Muchuweni, Dr. Hamed Hashemi

{"title":"Applications of Graphene Derivatives in All-Solid-State Supercapacitors","authors":"Dr. Edwin T. Mombeshora, Dr. Edigar Muchuweni, Dr. Hamed Hashemi","doi":"10.1002/slct.202404345","DOIUrl":"https://doi.org/10.1002/slct.202404345","url":null,"abstract":"The recent progression in electronics and humankind's increased dependence on electronic gadgets have significantly impacted energy supply and demand metrics. In the past, batteries have been able to meet these demands adequately. However, their low power density (Ps) has inspired alternative energy storage advancements that can foster a transition to net-carbon-zero via renewables. Supercapacitor (SC) innovations, such as the recent emergence of solid-state supercapacitors (SSCs), have gained tremendous attention owing to their mechanical robustness, safety, possible flexibility, long cycle life, portability, prospective high Ps, and suitability for advanced energy technologies. Complimentary to the affordable and lightweight material design requirements is the enormous potential of the graphene family in SSCs owing to facile synthesis advantages, easy scalability and, processing high electrical conductivity, low costs, and mechanical robustness among others. Therefore, the review highlights the recent efforts to advance SSCs with the graphene family in electrodes and electrolytes. The work discusses SC basic concepts and main characterization techniques, and applications of the graphene family in both electrolytes and electrodes of SSCs. Finally, the merits, demerits and prospects of incorporating graphene derivatives to advance SSC performance and sustainability are outlined. Key research directions, including machine learning, are also recommended from the reviewed studies.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202404345","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Computational Approach: Predicting iNOS Inhibition of Compounds for Alzheimer's Disease Treatment Through QSAR Modeling 计算方法：通过 QSAR 建模预测治疗阿尔茨海默病的化合物对 iNOS 的抑制作用

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202400091

Shkar Mariwan Ahmed, Gulcin Tugcu, Meric Köksal

{"title":"A Computational Approach: Predicting iNOS Inhibition of Compounds for Alzheimer's Disease Treatment Through QSAR Modeling","authors":"Shkar Mariwan Ahmed, Gulcin Tugcu, Meric Köksal","doi":"10.1002/slct.202400091","DOIUrl":"https://doi.org/10.1002/slct.202400091","url":null,"abstract":"This article presents the development of a quantitative structure-activity relationship (QSAR) model for predicting the inhibitory activity of inducible nitric oxide synthase (iNOS) by specific compounds used in Alzheimer's disease treatment. iNOS is a vital enzyme involved in nitric oxide (NO) production, contributing to neuroinflammation and neuronal damage in Alzheimer's disease. The QSAR model was developed using a dataset of 90 compounds with known iNOS inhibition activity. Molecular descriptors representing the compounds’ structural and physicochemical properties were calculated and employed as input variables. Five descriptors (MATS6p, Chi1_EA(dm), Mor17 s, NsssCH, and SHED_AL) were selected as optimal for developing the classification model. The Random Forest algorithm was chosen as the classifier, implemented using WEKA software. The model underwent rigorous internal and external validation to assess its performance. The resulting QSAR model exhibited outstanding predictive capabilities with an overall accuracy of 88.8 %, a high correlation coefficient, and minimal prediction errors. It effectively forecasts iNOS inhibition activity of the chosen compounds, offering valuable insights for potential Alzheimer's disease treatments. This model significantly contributes to drug discovery, providing a rapid and cost-effective means of screening and prioritizing compounds with iNOS inhibitory potential.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674181","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}

引用次数: 0

Catalytic Conversion of 2-Phenethyl Phenyl Ether and 2-Phenoxy-1-Phenyl Ethanol Over ZSM-5, Y and Beta Zeolites 在 ZSM-5、Y 和 Beta 沸石上催化转化 2-苯乙基苯基醚和 2-苯氧基-1-苯基乙醇

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202403967

Tan Minh Le, Xuan-Tien Pham, Dr. Phuoc Hoang Ho, Dr. Thong Le Minh Pham, Prof. Dr. Xuan Thang Cao, Thanh Ngoc Nguyen, Dr. Ha Ngoc Giang, Dr. Thanh Khoa Phung

{"title":"Catalytic Conversion of 2-Phenethyl Phenyl Ether and 2-Phenoxy-1-Phenyl Ethanol Over ZSM-5, Y and Beta Zeolites","authors":"Tan Minh Le, Xuan-Tien Pham, Dr. Phuoc Hoang Ho, Dr. Thong Le Minh Pham, Prof. Dr. Xuan Thang Cao, Thanh Ngoc Nguyen, Dr. Ha Ngoc Giang, Dr. Thanh Khoa Phung","doi":"10.1002/slct.202403967","DOIUrl":"https://doi.org/10.1002/slct.202403967","url":null,"abstract":"Catalytic conversion of 2-phenoxy-1-phenyl ethanol (PPE-OH) and 2-phenethyl phenyl ether (PPE) was conducted in an autoclave reactor using Faujasite zeolite (HY), Beta zeolite (HBEA), and Zeolite Socony Mobil-5 (HZSM-5) with medium and large pore channels. All catalysts were thoroughly analyzed using various techniques like FT-IR, N2 physisorption, XRD, SEM-EDX, NH3-TPD, ICP spectroscopy, and thermogravimetric analysis (TGA). The results showed that HBEA and HY catalysts, with their larger pore channels and sizes, exhibited excellent activity in breaking the ether bond of PPE-OH. HBEA and HY zeolites exhibited almost full conversion of PPE-OH at 240 °C and 1 h, and HZSM-5 zeolite obtained only 47% conversion of PPE-OH at the same condition. The cleavage of the ether bond of β-O-4 linkage was performed over HBEA and HY zeolites better than HZSM-5 zeolite. Moreover, high-strong acid sites of HBEA zeolite favored breaking PPE at 240 °C and 1 h, and PPE did not convert over HY and HZSM-5 zeolites at the same condition. These findings highlight the crucial role of pore size and channels and the acidity of catalysts for converting large molecules like lignin. This study provides valuable insights into using zeolite catalysts for breaking down the β-O-4 linkage in lignin.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674178","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}

引用次数: 0

Noble-Metal-Free Modified TiO2 Nanotube Arrays (TNTAs) for Efficient Photocatalytic Reduction of CO2 to CO Under Visible Light 在可见光下将 CO2 高效光催化还原为 CO 的无贵金属修饰二氧化钛纳米管阵列 (TNTAs)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202403536

Dr. Riyadh Ramadhan Ikreedeegh, Dr. Md. Arif Hossen, Prof. Muhammad Tahir

{"title":"Noble-Metal-Free Modified TiO2 Nanotube Arrays (TNTAs) for Efficient Photocatalytic Reduction of CO2 to CO Under Visible Light","authors":"Dr. Riyadh Ramadhan Ikreedeegh, Dr. Md. Arif Hossen, Prof. Muhammad Tahir","doi":"10.1002/slct.202403536","DOIUrl":"https://doi.org/10.1002/slct.202403536","url":null,"abstract":"In the past decades, TiO2 nanotube arrays (TNTAs) have gained a great attention as a durable photocatalyst for CO2 reduction due to their unique properties. TNTAs have been widely modified with noble metals for increasing their absorption of visible light and limiting their associated rapid electron-hole recombination rate. However, these metals are extremely expensive, which limits their practical applications in the fields of energy and environment. In this study, three noble-metal-free materials of graphitic carbon nitrides, metal–organic framework, and reduced graphene oxide were used for modifying pure TNTAs through a simple drying-deposition method. The modified TNTAs samples were characterized by X-ray diffraction, Fourier transform infrared, field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy analyses for approving successful synthesis of these nanocomposites. Finally, the modified TNTAs nanocomposites were investigated for their ability in converting the CO2 gas to CO under visible light. However, the TNTAs modified with graphitic carbon nitrides displayed the highest CO productions of 27551 µmol m−2 which represents 16% enhancement compared to that of pure TNTAs (23871 µmol m−2). The enhanced CO2 photoreduction performance of modified TNTAs is attributed to promoted light absorption, increased surface area, and improved electrical conductivity.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202403536","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Visible Light-Active Copper Cobaltite Supported Film for Hexavalent Chromium Photocatalytic Reduction 用于六价铬光催化还原的可见光活性铜钴酸盐支撑膜

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202404596

Nataly Cárdenas Vasquez, Dr. Simon Mehling, Prof. Hugo Alarcón Cavero, Prof. Dr. Tobias Schnabel

{"title":"Visible Light-Active Copper Cobaltite Supported Film for Hexavalent Chromium Photocatalytic Reduction","authors":"Nataly Cárdenas Vasquez, Dr. Simon Mehling, Prof. Hugo Alarcón Cavero, Prof. Dr. Tobias Schnabel","doi":"10.1002/slct.202404596","DOIUrl":"https://doi.org/10.1002/slct.202404596","url":null,"abstract":"Copper cobaltite (CuCo2O4) films were synthesized on titanium dioxide (TiO2) and on fluorine-doped tin oxide (FTO) substrates using a hydrothermal method and characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), diffuse reflectance spectroscopy (DRS), and cyclic voltammetry. This research addresses the challenge of hexavalent chromium (Cr(VI)) pollution by employing CuCo2O4/TiO2/FTO as visible light-active photocatalyst. The films demonstrated strong absorption in the visible spectrum. The heterostructure comprising CuCo2O4 and TiO2 films was synthesized to enhance the photocatalytic reduction of Cr(VI) through synergetic effects. The CuCo2O4/TiO2/FTO film exhibited superior photoreduction performance, achieving photoreduction efficiencies of ∼62.9% under UV-A and ∼72.3% under visible light, outperforming individual TiO2/FTO and CuCo2O4/FTO films. Reaction rates were 0.00433 min−1 (R2: 0.98893) under UV and 0.00638 min−1 (R2: 0.98787) under visible light, with a half-life of 1.81 h, indicating significant improvement in photocatalytic activity. However, it is necessary to optimize the synthesis parameters to analyze their impact on its physicochemical properties and its behavior as a photocatalyst. Making possible its applicability is due to the appropriate charge transport, visible light absorption, reduced recombination of electron-holes pairs, and improved photocatalytic performance.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202404596","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

“Molecular Basis of the Curative Effects of Turkish Gall Extracts on Periodontitis” "土耳其胆提取物对牙周炎疗效的分子基础

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202405265

引用次数: 0

Investigating the Tyrosinase Inhibitory Activity of 4-Bromobenzoic Acid Hydrazone-Schiff Bases: In Vitro, Molecular Structure and Docking Studies 4-Bromobenzoic Acid Hydrazone-Schiff Bases 的酪氨酸酶抑制活性研究：体外、分子结构和对接研究

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202401987

Faima Alam, Muhammad Ismail, Masroor Kamal, Fayaz Ur Rahman, Aftab Alam, Abdullah F. AlAsmari, Fawaz Alasmari, Momin Khan

{"title":"Investigating the Tyrosinase Inhibitory Activity of 4-Bromobenzoic Acid Hydrazone-Schiff Bases: In Vitro, Molecular Structure and Docking Studies","authors":"Faima Alam, Muhammad Ismail, Masroor Kamal, Fayaz Ur Rahman, Aftab Alam, Abdullah F. AlAsmari, Fawaz Alasmari, Momin Khan","doi":"10.1002/slct.202401987","DOIUrl":"https://doi.org/10.1002/slct.202401987","url":null,"abstract":"Fourteen hydrazone-Schiff base derivatives bearing 4-bromobenzoic acid have been successfully synthesized, characterized by means of 1H-NMR and EI-MS spectrometry and finally evaluated for in vitro tyrosinase inhibitory activity. Among the series, five compounds 2 g, 2 k, 2 d, 2 c, and 2 n attributed potent tyrosinase inhibitors with IC50 values ranging from (IC50=6.07±0.40 μM) to (IC50=13.15±0.09 μM) surpassing the standard drug kojic acid (IC50=16.9±1.30 μM). Furthermore, the remaining compounds demonstrated significant to less inhibition. The density functional theory (DFT) study was performed to investigate various electronic properties such as geometry optimization, global reactivity parameter, frontier molecular orbitals (FMOs), molecular electrostatic potential map (MEPM), theoretical 1H-NMR chemical shift, and nonlinear optical properties (NLO). Theoretical study shows good agreement with experimental study and NLO analysis suggest that the targeted compounds are good candidates with nonlinear optics. Furthermore, the docking studies were executed on the synthesized derivatives in order to explain the binding interface of compounds with the active sites of tyrosinase enzyme. The potent compounds observed in the current work may lead them promising candidates for future drug development.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674182","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}

引用次数: 0

Design of AIE-active Schiff-bases: Mechanochromic, Thermochromic and Sensing Studies 设计 AIE 活性席夫碱：机械变色、热变色和传感研究

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202404488

Mahraj Din Malla, Asif A. Malik, Aadil A. Ahangar, Somnath Dey, Nandini Sharma, D. Amilan Jose, Deepak Chopra, Dr. Aijaz A. Dar

{"title":"Design of AIE-active Schiff-bases: Mechanochromic, Thermochromic and Sensing Studies","authors":"Mahraj Din Malla, Asif A. Malik, Aadil A. Ahangar, Somnath Dey, Nandini Sharma, D. Amilan Jose, Deepak Chopra, Dr. Aijaz A. Dar","doi":"10.1002/slct.202404488","DOIUrl":"https://doi.org/10.1002/slct.202404488","url":null,"abstract":"There is a notable shift toward organic functional materials for their advantages in terms of availability, processability and biodegradability. Solid-state organic emitters, though rare, are fascinating with diverse range of applications. In this work we utilize crystal engineering principles to design Schiff bases 1 and 2, to realize solid state emission and its tuning. The products have been characterized and studied through crystallographic, Hirshfeld, and optical studies. Structural studies validate crystallization of 1 and 2 with a molecule of methanol and water, respectively, and their packing is predominantly aided by solvent assisted hydrogen bonding, while the π-π stacking interactions are absent. Crystalline solids are emissive: 1 (λ max 474 nm, τ 0.35 ± 0.04 ns) and 2 (481 nm, 1.80 ± 0.07 ns) and aggregation induced emission (AIE) active. Mechano and thermo-fluorochromic responses of the products are attributed to phase changes triggered by grinding and desolvation, respectively. The nonemissive solutions of 1 and 2 detect presence of Pb(II) /Hg(II) through emission turn-on, with limit of detection (LOD) values in the range of 0.0017–0.0022 ppb, while picric acid sensing is reported by their AIE luminogen (AIEgen) forms with LOD values of 0.0017 ppb and 0.0034 ppb, respectively.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674177","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}

引用次数: 0

Synthesis of Novel Phenylalanine Carboxamides Derivatives Bearing Sulfonamides Functionality and Their Molecular Docking, In Vitro Antimalarial, and Antioxidant Properties 具有磺酰胺功能的新型苯丙氨酸羧酰胺衍生物的合成及其分子对接、体外抗疟和抗氧化特性

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202403267

Chinwendu Faustina Achilonu, Uchechukwu Christopher Okoro, Matthew Chilaka Achilonu, Samson Chinekwu Onoyima

{"title":"Synthesis of Novel Phenylalanine Carboxamides Derivatives Bearing Sulfonamides Functionality and Their Molecular Docking, In Vitro Antimalarial, and Antioxidant Properties","authors":"Chinwendu Faustina Achilonu, Uchechukwu Christopher Okoro, Matthew Chilaka Achilonu, Samson Chinekwu Onoyima","doi":"10.1002/slct.202403267","DOIUrl":"https://doi.org/10.1002/slct.202403267","url":null,"abstract":"A new series of phenylalanine-derived carboxamides with sulfonamide functionality is designed, synthesized, and assessed for their in silico studies, in vitro antimalarial, and antioxidant activities. The interaction of 4-nitrobenzene sulfonyl chloride with phenylalanine in a basic aqueous solution yielded an intermediate ((4-nitrophenyl)sulfonyl)phenylalanine. The reaction of various cyclic amines with the intermediate, utilizing phenylboronic acid as the coupling agent, yielded the carboxamides derivatives. The derived-carboxamides passed in silico test and fulfilled all the allowed ranges for molecular descriptors. Optimization was achieved before compounds were deployed as ligands in molecular docking studies using density functional theory utilizing the functional B3LYP and the basis set 6–31G**. The docking experiments were done on the active site of FKBP35 binding domain of Plasmodium falciparum for antimalarial impact whereas that of antioxidants was performed on the active site of PDB ID:IXAN. The computational antimalarial and antioxidant study demonstrated that the compounds displayed a high binding affinity with the target protein residues via hydrogen bonding, π-π, π-alkyl, π-sigma, and π-cation bonding interactions. Additionally, the new compounds were evaluated for in vitro antimalarial and antioxidant properties. The screening findings suggest that the new compounds exhibit effective antimalarial and antioxidant action compared to traditional medicines.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202403267","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674237","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Antitrypanosomal Potential of Chalcone-Based Ursolic Acid Derivatives via Ligand-Based Virtual Screening, DMPK Analyses, Molecular Dynamics Simulation, and MM/GBSA Binding Energy 通过基于配体的虚拟筛选、DMPK 分析、分子动力学模拟和 MM/GBSA 结合能研究基于查耳酮的熊果酸衍生物的抗锥虫潜力

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-20 DOI: 10.1002/slct.202402673

João Victor Serra Nunes, Matheus Nunes da Rocha, Victor Moreira de de Oliveira, Caio Henrique Alexandre Roberto, Hélcio Silva dos Santos, Emmanuel Silva Marinho, Márcia Machado Marinho, Alice Maria Costa Martins

{"title":"Antitrypanosomal Potential of Chalcone-Based Ursolic Acid Derivatives via Ligand-Based Virtual Screening, DMPK Analyses, Molecular Dynamics Simulation, and MM/GBSA Binding Energy","authors":"João Victor Serra Nunes, Matheus Nunes da Rocha, Victor Moreira de de Oliveira, Caio Henrique Alexandre Roberto, Hélcio Silva dos Santos, Emmanuel Silva Marinho, Márcia Machado Marinho, Alice Maria Costa Martins","doi":"10.1002/slct.202402673","DOIUrl":"https://doi.org/10.1002/slct.202402673","url":null,"abstract":"Chagas disease, caused by the protozoan parasite Trypanosoma cruzi and transmitted mainly by triatomine insects, represents a significant challenge to public health, especially in impoverished regions. Current treatments, such as benznidazole and nifurtimox, have limitations, including serious side effects and reduced efficacy in the chronic phase. This work aims to evaluate the antitrypanosomal activity of ursolic acid-derived chalcones (UACD) using a ligand-based virtual screening approach. To this end, a series of independent molecular docking simulations were carried out (via AutoDock Vina code) with the parasite proliferation cycle enzymes TcGAPDH and cruzain. The most favorable candidates underwent drug metabolism and pharmacokinetics (DMPK) analyses and molecular dynamics (MD) simulations to estimate the pharmacokinetic and pharmacodynamic profile. Molecular docking simulations showed that the UACD derivatives showed better specificity for the TcGAPDH enzyme, emphasizing the ursolic acid and UACD3 derivatives (affinity energy = −9.4 kcal/mol for each). The DMPK prediction showed that the derivatives present viable apparent permeability (Papp) that promotes an excellent absorbed fraction (in 10⁻⁶ cm/s). MD simulations showed that the UACD3 derivative showed better free energy when binding to the TcGAPDH enzyme (−13.27 ± 1.87 kcal/mol) and interacting with the active site residues Cys166 and Thr167. However, both ligands appear to be alternative therapies in treating Chagas disease.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 44","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674238","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}

引用次数: 0