Computational and Theoretical Chemistry最新文献_第10页

Density functional theory investigations of the electronic structure and magnetic properties of transition metal MII/GdIII complexes (M = Co and Cu) 过渡金属MII/GdIII配合物（M = Co和Cu）电子结构和磁性能的密度泛函理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-21 DOI: 10.1016/j.comptc.2025.115293

Billel Teyar , Abdelkader Ladjarafi , Abdellah Zaiter , Abdou Boucekkine

{"title":"Density functional theory investigations of the electronic structure and magnetic properties of transition metal MII/GdIII complexes (M = Co and Cu)","authors":"Billel Teyar , Abdelkader Ladjarafi , Abdellah Zaiter , Abdou Boucekkine","doi":"10.1016/j.comptc.2025.115293","DOIUrl":"10.1016/j.comptc.2025.115293","url":null,"abstract":"<div><div>A relativistic DFT study of two mixed M<sup>II</sup> and Gd<sup>III</sup> bimetallic complexes with the following general formula: LMGd(μ-O<sub>2</sub>CCH<sub>3</sub>)(O<sub>2</sub>CCH<sub>3</sub>)<sub>2</sub> with (M = Co and Cu) and (L = 6,6′-((1E,1′E)-((2,2-Dimethylpropane1,3-diyl)bis(azanylylidene))bis(methanylylidene))bis(2-methoxyphenol) has been carried out. The computations have been conducted at the scalar relativistic ZORA/B3LYP/TZP level. First, a good agreement between the optimized geometries and the X-ray ones has been obtained. The computation of the magnetic exchange coupling constants using the Broken Symmetry approach (BS) at the same level of theory has been done. Using their fully optimized geometries we obtained the following coupling constants, indicating a ferromagnetic character for both complexes, <em>J</em> = +0.26 cm<sup>−1</sup> and <em>J</em> = +1.49 cm<sup>−1</sup> respectively, values close to the experimental results, namely <em>J</em> = +0.22 cm<sup>−1</sup> and <em>J</em> = +2.6 cm<sup>−1</sup>. The electronic structures have been rationalized considering the MO diagrams, the distributions of atomic spin densities, in conjunction with Natural Population Analysis (NPA) and Multipole Derived Charge (MDC) analysis. The analysis of the spin populations indicates the localization of the seven 4f unpaired electrons of the Gd(III) ion on the metal center, whereas a significant delocalization of the 3d electrons of the M(II) ion occurs. The driving role of the Cu-O-Gd angle on the magnetic behavior has been investigated. It is found that the actual angle value i.e. 103.44° insures the highest values of the bond orders within the magnetic core, the core oxygen spin populations reaching their maximum value, favoring the superexchange mechanism; concomitantly, the highest value of the coupling constant is obtained.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115293"},"PeriodicalIF":3.0,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144139476","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}

引用次数: 0

Insights into the turn-on mechanism of SNN fluorescent probe for Al3+ and Zn2+ detection SNN荧光探针检测Al3+和Zn2+的开启机制研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-20 DOI: 10.1016/j.comptc.2025.115291

Siqi Wang , Jieyi Wang , Jiayi Cui , Wenbo Li , Yusheng Weng , Hongjing Liang , Hui Li , Guangyong Jin

{"title":"Insights into the turn-on mechanism of SNN fluorescent probe for Al3+ and Zn2+ detection","authors":"Siqi Wang , Jieyi Wang , Jiayi Cui , Wenbo Li , Yusheng Weng , Hongjing Liang , Hui Li , Guangyong Jin","doi":"10.1016/j.comptc.2025.115291","DOIUrl":"10.1016/j.comptc.2025.115291","url":null,"abstract":"<div><div>The rapid detection of metal ions in organisms and the environment is crucial. A comprehensive understanding of sensing mechanisms is essential for developing efficient probes. We systematically investigate the dynamical process and luminescence properties of the SNN probe and its complexes using the time-dependent density functional theory (TD-DFT) methods. By analyzing the potential energy surface and Born-Oppenheimer molecular dynamics simulations, we found that the twisted intramolecular charge transfer (TICT) process in the excited state of the SNN molecule inhibits the excited-state intramolecular proton transfer (ESIPT) process, leading to fluorescence quenching. However, upon binding with Al<sup>3+</sup> or Zn<sup>2+</sup>, the molecular structural torsion is restricted, significantly enhancing fluorescence emission. Consequently, the complexes SNN-Zn<sup>2+</sup> and SNN-Al<sup>3+</sup> emit bright fluorescence. The computational results help elucidate how metal ions activate the luminescent properties of the probe and its response mechanism, providing valuable theoretical guidance and reference for the design and development of novel fluorescent probes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115291"},"PeriodicalIF":3.0,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115016","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}

引用次数: 0

Theoretical exploration of the structural evolution and electronic properties of LiAln−/0 (n = 3–20) clusters LiAln−/0 （n = 3-20）团簇结构演化和电子性质的理论探索

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-20 DOI: 10.1016/j.comptc.2025.115292

Kai Wang , Rui Chen , Yabing Du , Chaoyong Wang , Renqi Zhang , Luyan Xu , Huanjian Xie

{"title":"Theoretical exploration of the structural evolution and electronic properties of LiAln−/0 (n = 3–20) clusters","authors":"Kai Wang , Rui Chen , Yabing Du , Chaoyong Wang , Renqi Zhang , Luyan Xu , Huanjian Xie","doi":"10.1016/j.comptc.2025.115292","DOIUrl":"10.1016/j.comptc.2025.115292","url":null,"abstract":"<div><div>We performed a theoretical study on the structures and electronic properties of LiAl<sub><em>n</em></sub><sup><strong>−/0</strong></sup> (<em>n</em> = 3–20) clusters using a hybrid global optimization algorithm and density functional theory (DFT). The ground-state structures of LiAl<sub><em>n</em></sub><sup><strong>−</strong></sup> (<em>n</em> = 3–15) anions were confirmed based on good matching results between simulated and experimental photoelectron spectra. These LiAl<sub><em>n</em></sub><sup><strong>−/0</strong></sup> (<em>n</em> = 3–20) clusters prefer to adopt Al<sub><em>n</em></sub> clusters as the structural motifs with the Li atom absorbed on the surface. The neutral LiAl<sub><em>n</em></sub> clusters maintain identical structural configurations with their anionic counterparts for most sizes, with the notable exception for sizes <em>n</em> = 17–20. In LiAl<sub><em>n</em></sub><sup><strong>−/0</strong></sup> clusters, Li always contributes electrons to the Al<sub><em>n</em></sub>. Doping Li atom has significant effects on the electronic properties of Al<sub><em>n</em></sub> clusters. Neutral AMAl<sub>13</sub> (AM = Li Na, K, Rb, Cs) and anionic Al<sub>13</sub><sup>−</sup> are confirmed as superatoms with the electronic configuration of (1S)<sup>2</sup>(1P)<sup>6</sup>(1D)<sup>10</sup>(2S)<sup>2</sup>(1F)<sup>14</sup>(2P)<sup>6</sup>, as same as that of the gallium-based counterparts.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115292"},"PeriodicalIF":3.0,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124566","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}

引用次数: 0

Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst BC6N/蓝磷烯的z型范德华异质结构作为一种很有前途的可见光催化剂

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-19 DOI: 10.1016/j.comptc.2025.115276

Sreejani Karmakar, Sudipta Dutta

{"title":"Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst","authors":"Sreejani Karmakar, Sudipta Dutta","doi":"10.1016/j.comptc.2025.115276","DOIUrl":"10.1016/j.comptc.2025.115276","url":null,"abstract":"<div><div>Two-dimensional van der Waals heterostructures have had a great impact on designing efficient photocatalysts. Through first-principle calculations, we explore the prospect of BC<sub>6</sub>N/blue-phosphorene heterostructure in metal-free photocatalysis. To investigate the photocatalytic ability and the underlying mechanism, we calculate its optoelectronic, thermodynamic, and charge migration properties. This indirect band-gap semiconductor has a gap of 1.6 eV and provides suitably aligned band-edges to simultaneously perform photocatalytic oxidation and reduction. Moreover, the internal electric field makes the photogenerated electrons follow the Z-scheme pathway, which ensures efficient electron–hole separation without compromising the thermodynamic drive for the catalytic reactions. Additionally, the red-shifted absorption spectra of the heterostructure promote high photon harvest in the visible range upon solar illumination. The synergy of improved charge separation and increased number of harvested photons would drastically boost the photocatalytic performance. These results establish BC<sub>6</sub>N/blue-phosphorene as potential visible-light-driven metal-free photocatalysts that address diverse environmental challenges.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115276"},"PeriodicalIF":3.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167778","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}

引用次数: 0

Cu or Rh-doped InSe monolayers for acid rain gas detection and capture: Insights from first-principles calculations 用于酸雨气体检测和捕获的铜或铑掺杂铟硒单层：来自第一性原理计算的见解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-16 DOI: 10.1016/j.comptc.2025.115281

Xiao-Qian Lin , Xin Zhang , Ming-Ling Sun , Peng-Bin Pan , Yuan-Gen Yao

{"title":"Cu or Rh-doped InSe monolayers for acid rain gas detection and capture: Insights from first-principles calculations","authors":"Xiao-Qian Lin , Xin Zhang , Ming-Ling Sun , Peng-Bin Pan , Yuan-Gen Yao","doi":"10.1016/j.comptc.2025.115281","DOIUrl":"10.1016/j.comptc.2025.115281","url":null,"abstract":"<div><div>Acid rain gases, such as nitric oxide (NO), nitrogen dioxide (NO<sub>2</sub>), sulfur dioxide (SO<sub>2</sub>), and sulfur trioxide (SO<sub>3</sub>), pose serious environmental and health risks, highlighting the urgent need for efficient materials for their detection and capture. In this study, the gas sensing and adsorption properties of Cu- or Rh-doped InSe monolayers were systematically investigated using first-principles calculations. The results demonstrate that Cu doping significantly enhances the gas sensing sensitivity of InSe, particularly toward NO<sub>2</sub>, SO<sub>2</sub>, and SO<sub>3</sub>, and maintains high sensitivity even at elevated temperatures. However, the prolonged recovery times of Cu-doped InSe limit its potential for real-time sensing, making it more suitable for gas scavenging applications. In contrast, Rh doping results in much stronger gas adsorption and ultra-long recovery times, rendering Rh-doped InSe a promising candidate for long-term gas capture and storage. Pristine InSe, with its weak interactions and low sensitivity, is unsuitable for gas sensing or scavenging. Overall, Cu-doped InSe is promising for gas detection, while Rh-doped InSe is better suited for long-term pollutant removal. These findings provide valuable insights for the design of multifunctional two-dimensional materials for environmental monitoring and pollutant control.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115281"},"PeriodicalIF":3.0,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089544","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}

引用次数: 0

Regulating fluorescent properties and ESIPT behavior of novel scaffold-based fluorescent molecule by different substituents: A TD-DFT study 不同取代基对新型支架荧光分子荧光特性和ESIPT行为的调控：TD-DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-15 DOI: 10.1016/j.comptc.2025.115278

Feiyang Yin, Hua Fang

{"title":"Regulating fluorescent properties and ESIPT behavior of novel scaffold-based fluorescent molecule by different substituents: A TD-DFT study","authors":"Feiyang Yin, Hua Fang","doi":"10.1016/j.comptc.2025.115278","DOIUrl":"10.1016/j.comptc.2025.115278","url":null,"abstract":"<div><div>Recently, a new fluorophore 5-bis(benzo[<em>d</em>]thiazol-2-yl)phenol (BTP) is synthesized experimentally, and BTP-based probe can successfully recognize cysteine (Cys) quickly and sensitively (<em>Spectrochim. Acta Part A 217 (2019) 1–7</em>). Via introducing the –CN and/or –N(CH<sub>3</sub>)<sub>2</sub> groups into BTP, three novel compounds (BTP-1, BTP-2 and BTP-3) are designed to investigate the substituent effects on the photophysical properties and excited state intramolecular proton transfer (ESIPT) process of BTP. The structural parameters, infrared (IR) vibrational spectra, electron densities and reduced density gradient (RDG) isosurfaces obtained by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods have indicated that the intramolecular hydrogen bonds (IHBs) of BTP derivatives became stronger in the excited (S<sub>1</sub>) state. The introduction of substituent leads to a bathochromic-shift of the absorption and fluorescence peaks. Meanwhile, from the potential energy curves, it can be found that the introduction of two –CN groups can effectively decrease the ESIPT energy barrier of BTP, while the coexistence of –CN and –N(CH<sub>3</sub>)<sub>2</sub> hinder the ESIPT process.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115278"},"PeriodicalIF":3.0,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070900","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}

引用次数: 0

Electronic structure correction via DFT+U+mBJ, ferroelectricity, n-type half-metallicity, and high figure of merit in B/C/N/F-substituted BaTiO3 通过DFT+U+mBJ、铁电性、N型半金属性和高品质系数对B/C/N/ f取代BaTiO3的电子结构进行校正

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-15 DOI: 10.1016/j.comptc.2025.115275

M. Usama , Bassem F. Felemban , Hafiz Tauqeer Ali , S. Nazir

{"title":"Electronic structure correction via DFT+U+mBJ, ferroelectricity, n-type half-metallicity, and high figure of merit in B/C/N/F-substituted BaTiO3","authors":"M. Usama , Bassem F. Felemban , Hafiz Tauqeer Ali , S. Nazir","doi":"10.1016/j.comptc.2025.115275","DOIUrl":"10.1016/j.comptc.2025.115275","url":null,"abstract":"<div><div>The various features of the pristine (prist.)/X = B/C/N/F@O-substituted (subst.) BaTiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (BTO) perovskite oxide are investigated through <span><math><mrow><mi>a</mi><mi>b</mi></mrow></math></span>-<span><math><mrow><mi>i</mi><mi>n</mi><mi>i</mi><mi>t</mi><mi>i</mi><mi>o</mi></mrow></math></span> calculations. It is revealed that the prist. motif is a non-magnetic insulator keeping an bandgap (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>) of 3.5 eV for GGA<span><math><mrow><mo>+</mo><mi>U</mi><mo>+</mo></mrow></math></span>mBJ, which is in 100% accordance with the experimental one and contains a spontaneous polarization (P) of 28 <span><math><mi>μ</mi></math></span>Ccm<sup>−2</sup>. It is found that the X-substitution has a negative influence on structural distortions, resulting in lower P. The most astonishing feature is that the F@O-subst. BaO-layer-based structure displays an <span><math><mi>n</mi></math></span>-type half-metallic (HM) character holding a giant <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> of 3.3 eV in the spin-majority channel, which is large enough to prevent reverse leakage current and guarantee the HM state. Strikingly, a high figure of merit of 1.04/1.05 at 300 K makes the prist./F@O-subst. BaO-layer-based structure, valuable for designing the thermoelectric devices.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115275"},"PeriodicalIF":3.0,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083728","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}

引用次数: 0

Quantum chemistry and molecular dynamics study on the intermolecular interactions and stability of NL24 and MTNP complexes NL24和MTNP配合物分子间相互作用及稳定性的量子化学和分子动力学研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-14 DOI: 10.1016/j.comptc.2025.115282

Zeyuan Chen , Junjun Zhao , Shuangfei Zhu , Guangrui Liu , Shuhai Zhang

{"title":"Quantum chemistry and molecular dynamics study on the intermolecular interactions and stability of NL24 and MTNP complexes","authors":"Zeyuan Chen , Junjun Zhao , Shuangfei Zhu , Guangrui Liu , Shuhai Zhang","doi":"10.1016/j.comptc.2025.115282","DOIUrl":"10.1016/j.comptc.2025.115282","url":null,"abstract":"<div><div>1,2-bis(4,5-di(1H-tetrazol-5-yl)-2H-1,2,3-triazol-2-yl)diazene (NL24), a recently synthesized energetic material with great potential, exhibits superior detonation performance and environmentally friendly decomposition products. However, its relatively high sensitivity remains a challenge for application. To reduce the sensitivity of NL24 and enhance its prospects of application, the feasibility of forming complexes between NL24 and the insensitive explosive 1-methyl-3,4,5-trinitropyrazole (MTNP) is investigated through quantum chemistry calculations and molecular dynamics simulations. Additionally, the effects of MTNP on the stability of NL24 are studied. The research results indicate that the formation of intermolecular hydrogen bonds and the contribution of van der Waals interactions are identified as the main factors enabling stable complex formation between NL24 and MTNP. Among the four potential NL24/MTNP dimer configurations, Configuration 1 exhibits the highest stability. Electrostatic and dispersion effects play dominant roles in the binding interaction. Furthermore, the stability of NL24 is effectively improved after forming a complex with MTNP.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115282"},"PeriodicalIF":3.0,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070899","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}

引用次数: 0

A fullerene-based strategy to enhance para-aminobenzoic acid permeability in skin cancer treatment: DFT and molecular dynamic study 一种基于富勒烯的策略增强对氨基苯甲酸在皮肤癌治疗中的渗透性：DFT和分子动力学研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-13 DOI: 10.1016/j.comptc.2025.115280

Ali Muneer , Baraa Abd Al Kareem Al Saray , Mustafa M. Kadhim , Waleed Khalid Al-Azzawi , Wesam Radhi Kadhum

{"title":"A fullerene-based strategy to enhance para-aminobenzoic acid permeability in skin cancer treatment: DFT and molecular dynamic study","authors":"Ali Muneer , Baraa Abd Al Kareem Al Saray , Mustafa M. Kadhim , Waleed Khalid Al-Azzawi , Wesam Radhi Kadhum","doi":"10.1016/j.comptc.2025.115280","DOIUrl":"10.1016/j.comptc.2025.115280","url":null,"abstract":"<div><div>Using nanomaterials to alter pharmaceutical molecules can significantly enhance how well drugs are absorbed and how long they remain stable in the body. There's a lot of research showing that this approach has been successful and holds great potential for improving medication effectiveness. Solubility and diffusion are usually affected by how the drug and nanocarrier interact with each other. A compound should be better able to pass biological membranes if it dissolves more easily in lipids. Still, the effects of these changes on solubility dynamics and permeability have not been well studied. We introduce the idea of “targeted lipid solubility enhancement” and look into how it works to improve the pharmacological properties of PABA that has been loaded onto a functionalized fullerene. We use DFT calculations and MD simulations to look at how changes in the structure affect the molecule's stability and how it moves in different situations. The findings show that altering the way the chemical compound and the nanocarrier work together can make it easier for the compound to move through a membrane. This improvement can occur even when the compound and the nanocarrier generally prefer to stay connected closely. Our findings highlight a targeted enhancement of lipid solubility, specifically designed to improve para-aminobenzoic acid (PABA) permeability across lipid-rich skin barriers.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115280"},"PeriodicalIF":3.0,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948819","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}

引用次数: 0

Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment 磺胺吡啶在氮化硼和CSi纳米笼上吸附的计算研究：对水环境中药物-纳米载体相互作用的见解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-12 DOI: 10.1016/j.comptc.2025.115279

Ashraf Sadat Ghasemi, S.M. Mousavi-khoshdel, Mohammad Amir Saadatinasab

{"title":"Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment","authors":"Ashraf Sadat Ghasemi, S.M. Mousavi-khoshdel, Mohammad Amir Saadatinasab","doi":"10.1016/j.comptc.2025.115279","DOIUrl":"10.1016/j.comptc.2025.115279","url":null,"abstract":"<div><div>Effective drug delivery is essential for optimizing cancer treatment, ensuring precise transport and controlled release of therapeutic agents to target tissues. In this study, the interaction of sulfasalazine with fullerene-like boron nitride (BN) and silicon carbide (CSi) nano-carriers as B<sub>30</sub>N<sub>30</sub>, B<sub>35</sub>N<sub>35</sub>, C<sub>30</sub>Si<sub>30</sub>, and C<sub>35</sub>Si<sub>35</sub> cages was investigated using density functional theory (DFT) calculations at the mPW1PW91/cc-PVDZ level. The structural geometry of drugs, nanocages, and their complexes, along with the adsorption energy, frontier molecular orbitals (FMO), chemical potential, hardness and softness, AIM topological parameters, non-covalent interactions (NCI), independent gradient model (IGM) and optical properties in the ultraviolet-visible and infrared regions were analyzed to assess their potential for targeted drug delivery. Based on the findings of this study, CSi-based nanocages, particularly C<sub>30</sub>Si<sub>30</sub> (aq), emerge as promising candidates for sulfasalazine delivery. Its strong binding affinity enhances drug stability, while its structural and electronic properties facilitate controlled and efficient transport to the target tissue.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115279"},"PeriodicalIF":3.0,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089545","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}

引用次数: 0