{"title":"C18-DABCO-AA: A Novel Brønsted Acidic Gemini Surfactant for the Environmental Benign Synthesis of 2,3‑Dihydroquinazolin‑4(1H)‑ones in Water at Ambient Temperature","authors":"Vijaya Rajmane, Sunita Shirke, Omkar Sutar, Arjun Kumbhar, Archana Rajmane","doi":"10.1002/slct.202403942","DOIUrl":"https://doi.org/10.1002/slct.202403942","url":null,"abstract":"<p>We have successfully synthesized a new acidic surfactant named C<sub>18</sub>-DABCO-AA, which contains octadecyl and acetic acid substituent on DABCO (1,4-diazabicyclo [2.2.2] octane) unit, with an excellent yield. The synthesized surfactant was analyzed using FT-IR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR spectroscopic techniques. Its thermal behavior was analyzed by using the TGA–DTA technique. Our analysis indicates that the synthesized surfactant has excellent surfactant properties. Its critical micelle concentration (CMC) is 0.80 mM as determined by the conductivity method and UV–vis absorption measurement at 298.15 K. Surfactant also showed strong acidic properties with a p<i>K</i><sub>a</sub> of 3.3. It is the best catalyst for the synthesis of 2,3‑dihydroquinazolin‑4(1<i>H</i>)-ones (DHQs) in water at 40 °C. The synthesis is achieved via two-component reactions of various aromatic aldehydes and anthranilamide in water at a CMC concentration of C<sub>18</sub>-DABCO-AA. The method was also extended for synthesizing DHQs via two-component reactions of different ketones and anthranilamide under similar reaction conditions. The products were achieved in with yields ranging from good to excellent within 60–90 min. Additionally, the aqueous solution with C<sub>18</sub>-DABCO-AA was reused up to five times with a minor decrease in product yield. The present protocol is fast, energy-efficient, and can be used on a large scale for synthetic purposes. Additionally, it boasts impressive environmentally friendly credentials.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641780","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}
ChemistrySelectPub Date : 2024-11-13DOI: 10.1002/slct.202402834
Duyen K. Nguyen, Giang T. H. Tran, Tung T. Nguyen
{"title":"Cobalt-Promoted Para C─H Amination of 3-Acetyl Substituted Nitroarenes with Arylhydrazines","authors":"Duyen K. Nguyen, Giang T. H. Tran, Tung T. Nguyen","doi":"10.1002/slct.202402834","DOIUrl":"https://doi.org/10.1002/slct.202402834","url":null,"abstract":"<p>We report a method to furnish substituted <i>1H</i>-indazoles via a coupling of 3-acetyl substituted nitroarenes and arylhydrazines. Reactions progressed in the presence of cobalt(II) acetylacetonate catalyst, TEMPO oxidant, and Cs<sub>2</sub>CO<sub>3</sub> base. Functional groups including bromo, chloro, nitro, and trifluoromethoxy groups were compatible with reaction conditions. The proposed mechanism was based on a nucleophilic substitution of hydrogen para to nitro group. Our method feature a convenient pathway to directly obtain substituted <i>1H</i>-indazoles which avoid the use of pre-functionalized starting materials. Indazole could play a role as the directing group for a palladium-catalyzed C(sp<sup>2</sup>)─H arylation with iodobenzene.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641768","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}
ChemistrySelectPub Date : 2024-11-13DOI: 10.1002/slct.202404206
Suraj E. Kute, Rohit N. Ketkar, Kaustubh U. Jagushte, Harshada L. Sawant, Aryan Shah, Ganga Periyasamy, Sharmistha Dutta Choudhury, Nabanita Sadhukhan
{"title":"Cosensitization of a Tetraethylene Glycol-Substituted Unsymmetrical Zinc Phthalocyanine Sensitized Solar Cells with D131 Auxiliary Dye Exhibited Enhanced Efficiency","authors":"Suraj E. Kute, Rohit N. Ketkar, Kaustubh U. Jagushte, Harshada L. Sawant, Aryan Shah, Ganga Periyasamy, Sharmistha Dutta Choudhury, Nabanita Sadhukhan","doi":"10.1002/slct.202404206","DOIUrl":"https://doi.org/10.1002/slct.202404206","url":null,"abstract":"<p>An asymmetric zinc phthalocyanine dye (ZnPcT<sub>3</sub>C), bearing three tetraethylene glycol donor groups and one carboxylic acid anchoring group, was synthesized as a photosensitizer dye for dye-sensitized solar cells (DSSCs). The tetraethylene glycol (TEG), consisting of four ethoxy units, works as an amphiphilic long-chain donor group that greatly helped in reducing the molecular aggregation. Carboxylic acid group, on the other hand, an acceptor, together with TEG in ZnPcT<sub>3</sub>C functions as a ‘push–pullʼ system suitable for DSSCs. Absorption spectra of ZnPcT<sub>3</sub>C in DMSO showed a strong sharp Q band in the infrared region 600–700 nm with (<i>λ</i><sub>max</sub> = 682 nm) and a less intense soret band appeared in the region 300–400 nm with <i>λ</i><sub>max</sub> = 340 nm. The zinc phthalocyanine (ZnPcT<sub>3</sub>C) exhibited molar extinction coefficient (<i>ε</i>) of 72,727 L mol<sup>−1</sup>cm<sup>−1</sup>. The emission was observed at <i>λ</i><sub>em</sub> = 695 nm upon excitation at 650 nm and exhibited a fluorescence decay of 2.82 ns. The ZnPcT<sub>3</sub>C dye sensitised solar cell (<i>c</i> = 1 mM) exhibited the power conversion efficiency (<i>η</i>) of 3.52% in chloroform in I<sup>−</sup>/I<sub>3</sub> electrolyte under simulated 100% brightness. Cosensitization of ZnPcT<sub>3</sub>C with another auxiliary dye D131 in 1:1 ratio in a cocktail-type DSSC attained the power conversion efficiency of twice as high as <i>η</i> = 6.27% in an identical condition. A mixture of D131 (<i>λ</i><sub>max</sub> = 470 nm) dye with the ZnPcT<sub>3</sub>C phthalocyanine harvests sunlight across the visible spectra, enabling DSSCs to attain a large photocurrent and photovoltage, enhancing power conversion efficiency.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641782","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}
ChemistrySelectPub Date : 2024-11-13DOI: 10.1002/slct.202400947
Mahmut Sayar, Mutlu Canpolat
{"title":"Novel Poly(N-(1-cyclohexylethyl)Acrylamide-co-Styrene-co-Ethyleneglycol Dimethacrylate) Synthesis for Efficient Methylene Blue Adsorption from Aqueous Solutions Synthesis","authors":"Mahmut Sayar, Mutlu Canpolat","doi":"10.1002/slct.202400947","DOIUrl":"https://doi.org/10.1002/slct.202400947","url":null,"abstract":"<p>Synthesis and evaluation of a new polymeric adsorbent for adsorbing methylene blue (MB) from these economical aqueous solutions were investigated. In the first step of the study, N-(1-cyclohexylethyl)acrylamide (CEA) monomer was synthesized using S-(+)-1-cyclohexylethylamine and acryloyl and the obtained CEA was analyzed by FTIR, <sup>1</sup>H-NMR, and <sup>13</sup>C-NMR. Then, a poly(CEA-co-Styrene-co-EGDMA) copolymer was obtained by cross-linking CEA monomer, ethylene glycol dimethacrylate (EGDMA) and styrene monomers by subsequent radical polymerization episodes. FTIR, solid-NMR, and elemental analysis methods were used for the characterization of this copolymer. In the last step of the study, the obtained poly(CEA-co-Styrene-co-EGDMA) copolymer was used as an adsorbent to adsorb MB from aqueous solutions. In the study, various factors such as adsorption properties, adsorbent dose, contact time, initial concentration, and solution pH were investigated. In the study, the most suitable adsorbent dose was determined as 0.1 g, initial solution concentration as 500 mg/L, contact time as 70 min, and pH as 7. Adsorption capacity was determined as 256.4 mg/g at 25 °C. As a result of the analysis of kinetic data, it was found that the model with the highest regression coefficient and the best fit with the experimental data was the pseudo-second-order kinetic model.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641778","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}
ChemistrySelectPub Date : 2024-11-13DOI: 10.1002/slct.202404229
Puja O. Gupta, Suryapratap J. Sharma, Prof. Nagaiyan Sekar
{"title":"Theoretical Investigation of Substitution Effect on the First Position of Coumarin Derivatives","authors":"Puja O. Gupta, Suryapratap J. Sharma, Prof. Nagaiyan Sekar","doi":"10.1002/slct.202404229","DOIUrl":"https://doi.org/10.1002/slct.202404229","url":null,"abstract":"<p>Density functional theory (DFT) and time-dependent DFT (TD-DFT) were used to investigate the linear and nonlinear optical properties of 1-substituted coumarins. The molecular electrostatic potential plot, frontier molecular orbitals, and natural bond order analysis were used to study charge transfer properties. The bandgap exhibited an inverse relationship with the chemical potential (<i>µ</i>) and electrophilicity index (<i>ω</i>), while the chemical hardness (<i>η</i>) and hyperhardness (<i>Γ</i>) showed a direct relationship. First-order hyperpolarizability (β<sub>0</sub>) and second-order hyperpolarizability (γ) were directly correlated with the global reactivity descriptors <i>μ</i> and <i>ω</i> and inversely correlated with <i>η</i> and <i>Γ</i>.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641781","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}
ChemistrySelectPub Date : 2024-11-12DOI: 10.1002/slct.202403294
Anuradha Mehra, Prof. Amit Mittal, Rekha Sangwan
{"title":"Azole Derivatives: Cutting-Edge Agents in Cancer Therapy","authors":"Anuradha Mehra, Prof. Amit Mittal, Rekha Sangwan","doi":"10.1002/slct.202403294","DOIUrl":"https://doi.org/10.1002/slct.202403294","url":null,"abstract":"<p>Monocyclic 5-membered heterocycles including imidazoles, thiazoles, oxazoles, and their related compounds have gained significant attention in medicinal chemistry because of their potent anticancerous activity. These small heterocyclic molecules possess versatile properties, including biological activity, absorption, distribution, metabolism, excretion, and chemical diversity that give them immense potential as anticancer agents. It is also a fact that inherent characteristic of azoles to combine with many biological molecules through hydrogen bond, stacking, and hydrophobic interaction makes them effective against almost all cancer types. In the present paper the author discusses the way which is connected with chemical structure of monocyclic azoles and their anticancer activity namely the ability of these compounds to intercalate with DNA, to inhibit some enzymes and to interfere cellular signaling pathways. Interestingly, several azole derivatives have been seen to be effective in preclinical efficacy studies as well as in clinical trials and are considered to be potent in overcoming the problem of resistance and side effects of the common anticancer agents. As the synthetic chemistry progresses, the structural system of the azoles has diversified and development in the pharmacology has become more specific. This has helped in enhancing the formation of new molecules in the azole class with improved selectivity and efficacy. Furthermore, the comprehensive review explains how computational chemistry and structure-activity relationship (SAR) approaches are applied to the design of future-generation azole compounds. In light of these facts, this article is designed to give a broad overview of the current state of monocyclic azole-based anticancer agents in an attempt to further assert its therapeutic promise and spur further attempts at infusing the said agents into the cancer therapeutics fray. The discoveries made in this study may allow the development the radical different therapeutic approaches, which could lead to improved and targeted treatment of cancer.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641696","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}
ChemistrySelectPub Date : 2024-11-12DOI: 10.1002/slct.202403264
Dr. Zeynep Özserçe Haste, Prof. Dr. Sabit Horoz, Asst. Prof. Dr. Ceren Orak, Prof. Dr. Emre Biçer
{"title":"Green-Synthesized SnO2 Derived From Kombucha Tea and Assessment of Its Photocatalytic Activity for the Degradation of Procion Red MX-5B","authors":"Dr. Zeynep Özserçe Haste, Prof. Dr. Sabit Horoz, Asst. Prof. Dr. Ceren Orak, Prof. Dr. Emre Biçer","doi":"10.1002/slct.202403264","DOIUrl":"https://doi.org/10.1002/slct.202403264","url":null,"abstract":"<p>This study introduces a green synthesis approach for producing tin dioxide (SnO<sub>2</sub>) nanoparticles (NPs) using Kombucha tea and evaluates their photocatalytic effectiveness in degrading the Procion Red MX-5B (PR) dye. Characterization techniques, including UV–vis, FTIR, XRD, and TEM, confirmed the successful synthesis of SnO<sub>2</sub> NPs with appropriate optical and structural properties. For instance; the absorption peak at 526 cm<sup>−1</sup> in FT-IR diagram is attributed to Sn–O which indicates the successful synthesis of SnO<sub>2</sub>. Photocatalytic tests under optimized conditions showed a notable degradation efficiency of PR dye, with the highest observed degradation efficiency reaching 97.60% at a catalyst loading of 30 mg, pH 6, in 90 min. A kinetic study was performed and the PR degradation followed first-order reaction kinetics. For this process, the reaction kinetic rate constants were found to be 0.0589, 0.078, 0.1367, and 0.1389 min<sup>−1</sup> for 25, 35, 45, and 55 °C, respectively. Moreover, the activation energy for the degradation process was calculated to be 25.75 kJ/mol, indicating a chemisorption mechanism. The reusability of SnO<sub>2</sub> NPs was tested and after five subsequent usages, it still showed high degradation efficiency (95.7%). These results demonstrate the potential of Kombucha-derived SnO<sub>2</sub> nanoparticles as an efficient, low-cost, reusable, and environmentally friendly photocatalyst for wastewater treatment applications.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641707","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}
ChemistrySelectPub Date : 2024-11-12DOI: 10.1002/slct.202401651
Abu Talha, Provati Rahman, Anika Tasnim, Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy
{"title":"To Examine the Adsorption Behavior and Dissociation of Hydrogen Selenide (H2Se) Gas on Pristine and Transition-Metal (Fe, Mn)-Doped Boron Nitride Nanosheets: A DFT Study","authors":"Abu Talha, Provati Rahman, Anika Tasnim, Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy","doi":"10.1002/slct.202401651","DOIUrl":"https://doi.org/10.1002/slct.202401651","url":null,"abstract":"<p>In this study, the adsorption and dissociation of H<sub>2</sub>Segas on pristine and transition metal (TM) atoms doped nanosheets have been investigated theoretically using density functional theory (DFT) calculations. To understand the adsorption mechanics, we have examined the adsorption energy, the charge transfer between the adsorbent and adsorbate, the band structure, the density of states (DoS), as well as the optical properties. The structural stability of TM atoms (Fe, Mn)- doped BN nanosheets have been verified by finding the cohesive energy. The adsorption energies of H<sub>2</sub>Se on pristine BN, Fe–BN, and Mn–BN sheets are −0.012, −7.627, and −10.001 eV, respectively; that is, the H<sub>2</sub>Se gas get dissociated when interacted with the Fe–BN and Mn–BN nanosheets. The relaxed geometrical structures of complexes and electron density difference (EDD) map analysis displayed that the H<sub>2</sub>Se gas makes bond with TM-doped nanosheets, that is, dissociated. Furthermore, we viewed the optical properties of the pure, TM-doped nanosheets as well as the gas-adsorbed complex structure to demonstrate the adsorption behavior. Therefore, our obtained results demonstrated that the Fe- and Mn-doped BN sheets are good candidates for adsorption and dissociation of H<sub>2</sub>Se gas.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641704","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 New Wax Gourd (Benincasa hispida (Thunb.) Cogn.)-Assisted Green Synthesis Method of Metal Oxides (TiO2, MgO)","authors":"Shuting Yan, Weiwei Zhao, Yujie Wang, Rong Ma, Weixing Zhao, Zhuonan Huang, Huiqin Li, Shumei Dou","doi":"10.1002/slct.202403936","DOIUrl":"https://doi.org/10.1002/slct.202403936","url":null,"abstract":"<p>In the reaction environment of wax gourd extract, titanium dioxide (TiO<sub>2</sub>) and magnesium oxide (MgO) were synthesized by microemulsion method. Under atmospheric pressure, the optimum conditions for preparing TiO<sub>2</sub> and MgO nanoparticles were investigated at different reaction temperatures and time. The obtained optimal reaction conditions are as follows: when the amount of TiCl<sub>3</sub> solution was 70 µL, the mass ratio of wax gourd extract to water was 1:2, the reaction time was 60 min, and the reaction temperature was 35 °C, rod-like TiO<sub>2</sub> particles with the best dispersion and crystallinity were obtained. When the amount of MgCl<sub>2</sub> solution was 10 mL, the amount of wax gourd extract was 40 mL, the reaction time was 120 min, and the reaction temperature was 70 °C, the prepared MgO particles exhibited a spindle shape with the best dispersion and crystallinity. Wax gourd-assisted synthesis of TiO<sub>2</sub> and MgO provides not only a new synthesis idea for the preparation of metal oxides, but also a green environmental protection system, which conforms to the concept of sustainable development.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641700","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 and Characterization of a Novel Protein Drug Target WP_145928235.1 in Providencia Through Subtractive Proteomics and Molecular Dynamics Simulations","authors":"Ishani Paul, Alankar Roy, Shounak Dutta, Tista Sarkar, Sutapa Ghosh, Sujay Ray","doi":"10.1002/slct.202403994","DOIUrl":"https://doi.org/10.1002/slct.202403994","url":null,"abstract":"<p><i>Providencia stuartii</i>, the most prevalent strain in its genus, is a significant cause of a range of potentially fatal diseases involving urinary tract infections, lung diseases, and endocarditis, often exhibiting resistance to multiple antibiotics, necessitating alternative therapeutic approaches. Unlike previous efforts focused on known virulence factors, this study delves into the physicochemical and functional characterization of 72 essential hypothetical proteins (EsHPs) from the <i>P. stuartii</i> BE246 genome. Subcellular localization identified 47 cytoplasmic EsHPs as potential drug targets, with the remainder 25 identified as vaccine targets. Subtractive analysis uncovered 68 virulent proteins, 4 of which were nonhomologous to both host and gut microbiota proteomes. Among these, WP_145928235.1 (147 amino acids), a cytoplasmic EsHP, emerged as a novel drug target due to its homologous broad-spectrum hit. WP_145928235.1 displayed an instability index (II) of 33.14, an aliphatic index of 92.79, and the GRAVY score was -0.065 (hydrophilic). Molecular dynamics simulation-aided conformational study and secondary structure analysis highlighted the protein's flexibility and propensity to interact with inhibitors. Key residues in the 60–90 region, including Asn62, Gly75, Glu81, and Asp85, were critical for interactions and stability, with low frustration indicating residual conservancy. WP_145928235.1 presents a promising target for therapeutic intervention against multidrug-resistant <i>P. stuartii</i> infections.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641724","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}