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  • Research Article
  • 10.55815/9900671
Synthesis, Characterization and DFT analysis of Aryl-substituted Carbohydrazides based Chromoflourescent Sensor for detection of Heavy metal ions.
  • Jan 14, 2026
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Iram Kousar + 6 more

Aryl-substituted carbohydrazide-based molecules (B1-B5) were rationally designed and synthesized as potential chemosensors for detection of environmentally significant metal ions in excellent yield 80-94%. Their sensing capability was initially investigated via colorimetric studies, which showed distinct visible color changes upon interaction with Cu²⁺, Hg²⁺, and Zn²⁺ ions, associating their potential as selective colorimetric probes. UV-Vis absorption spectroscopy revealed further confirmation, exhibited bathochromic and hyperchromic shifts in absorption spectra which corresponding to n→π* transitions of the CH=N group. These shifts indicative of charge transfer complex formation upon metal ion binding. Among these tested receptors, B1 displayed strong selectivity towards Cu2+, B2 responsive to both Hg2+ and Cu2+, B3 to Cu²⁺, B4 to Zn²⁺, and B5 to Hg²⁺ metal ions. DFT study (FMO, DOS, MEP and global reactivity parameters) supported the experimental results that revealed favorable HOMO-LUMO energy gaps, charge distributions, and reactive binding sites. Our integrated experimental and theoretical research approach validates novel Aryl-substituted carbohydrazides (B1-B5) as efficient, cost effective and reliable chemosensors for selective heavy metal ions detection.

  • Research Article
  • 10.55815/433238
The Therapeutic Journey of Quinazoline as Anti-cancer Targeting Kinase Inhibitors
  • Jan 14, 2026
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Nashwa Mohamed Saber + 3 more

Cancer is a group of different diseases that can affect various parts of the body through abnormal cell growth. Many existing chemotherapy agents are highly toxic and lack selectivity. This often results in treatment resistance. Therefore, there is a great need for targeted chemotherapeutic agents with minimal side effects and high selectivity for cancer treatment. Quinazoline is a crucial structural scaffold known to be associated with various biological activities, including amazing anti-cancer effects. Several recognized anticancer quinazolines act by various molecular targets and mechanisms. This review aims to explain various aspects of medicinal chemistry, such as drug design, the relationship between structure and activity, and the mode of action of quinazoline derivatives specifically targeted against cancer. In addition to focusing on the key preparation strategies of different quinazoline derivatives. It provides a comprehensive overview of the chemotherapeutic effects of quinazolines as well as synthesis in terms of drug discovery and development.

  • Open Access Icon
  • Research Article
  • 10.55815/9800293
Effect of vegetables inclusion in sour fruit pulps on relevant chemical and sensory indicators in nectars elaboration
  • Sep 19, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Ana Ruby Correa + 1 more

Colombia is considered the fifth country with the highest consumption of beverages with added sugar in America. Fruit beverages are part of the local gastronomic tradition. Tropical fruits are characterized by having a strong acid flavor. So, sucrose is added to improve their sensory acceptability. This research was carried out with the aim of evaluating the inclusion of white pumpkin (Curcubita moschata) and guatila (Sechium edule) in the process of making Colombian sour fruit drinks as an alternative to reduce the consumption of added sucrose. For this, two traditional fruit beverages with sucrose addition were prepared. A blackberry (Rubus glaucus Benth) beverage and a lulo or naranjilla beverage (Solanum quitoense) were prepared using a traditional recipe. Alternative blackberry and lulo beverages were prepared with different levels of white pumpkin (Curcubita moschata) and guatila (Sechium edule) as an alternative to replace sucrose addition. pH, titratable acidity, total soluble solids and descriptive sensory profile were evaluated. It was found that it was possible to add white pumpkin and/or guatila pulp up to 50% (w/w), related to the weight of the fruit, without observing changes on their color, smell and texture. These vegetables do not add sweetness, but they do significantly reduce acidity, which could improve the sensory acceptance without sucrose addition. Therefore, the incorporation of vegetables in the process of making fruit beverages could reduce the consumption of added sucrose in this type of product.

  • Open Access Icon
  • Research Article
  • 10.55815/9800295
Ethics and Process Safety in Chemical Engineering Undergraduate Programs: A Hybrid Analysis
  • Sep 19, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Piedad Gañán-Rojo + 4 more

Process safety is presently recognized as a growing topic in chemical engineering education. Historically, it has been addressed primarily by technical strategies. However, the ethical approach is less documented, despite the fact that it is critical when dealing with crucial decisions or complex issues impacting process safety. In this study, the potential intersections between ethics and process safety in undergraduate chemical engineering curricula are examined. A hybrid methodology that included bibliometric analysis and Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) was used to identify and evaluate 32 relevant publications. Teaching methods were shown to be incorporated in certain technical courses, albeit at different phases of the curriculum. Potential areas for future improvement are suggested to address persisting deficiencies in this domain, with the goal of raising student understanding of the importance of establishing a strong process safety culture in professional practice.

  • Open Access Icon
  • Research Article
  • 10.55815/9800292
Spectroscopic Calculations Using Computer Software: Winmostar
  • Sep 19, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Rajjab Ali + 5 more

In this study, we use the Winmostar program to perform spectroscopic computations, with a special emphasis on analyzing the UV/vis and infrared (IR) spectra. This program offers advanced features to execute quantum chemistry calculations, conduct molecular dynamics simulations, and perform solid-state physics computations. Herein, experimental studies have been performed on five distinct molecules: chloromethane, chlorobenzene, p-chlorobenzoic acid, p-amino benzoic acid, and aluminum (1-amino-2-choloro-2-hydroxy-3-nitrocyclopropyl carbide), using the AM1 semi-empirical approach. UV-visible spectra have been obtained using CNDO, while IR spectra have been analyzed via a Hessian matrix with GAMESS. This program optimizes the calculating process and provides accurate outcomes for various computations.

  • Open Access Icon
  • Research Article
  • 10.55815/432522
N-Methylcantharidimede:Synthesis and Anti-Hepatoma activity
  • Sep 19, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Chunbin Tan + 4 more

N-methylcantharidimede (3) was synthesized by two different methods. The structure was confirmed by 1H NMR, 13C NMR and HRMS. The anti-hepatoma activities in vitro of the synthesized compounds were evaluated against HepG2 cell by the MTS assay. The biological results demonstrated that compounds 1, 4 showed good anti-hepatoma activity and 2, 3 showed rarely anti-hepatoma activity.

  • Open Access Icon
  • Research Article
  • 10.55815/9800294
Sustainable and selective bioadsorption of gold and platinum using the fungus aspergillus niger in binary aqueous systems
  • Sep 19, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Gabriela Tapia Q + 3 more

The leaching of minerals and recovering precious metals with microorganisms is a technique based on using non-pathogenic bacteria, yeasts, and fungi. The capacity of some biomasses to recover metals from solutions is the basis for innovation recovery technologies; for instance, to adsorb precious metals dissolved in a liquid medium by using the fungus Aspergillus niger. In this research, the bioadsorption of gold and platinum from a liquid medium was investigated using dead biomass of the fungus Aspergillus niger. The chemical and physical characterization of the biomass (before and after contact) and the residual liquid were carried out. The analysis techniques used were FT-IR, atomic absorption spectroscopy, and scanning electron microscopy. Through the bioadsorption of these metals (in a batch system), recoveries from 50 and up to 100 %, depending on the pH (from 0.01 to 0.02 mg/g, respectively), were obtained after 120 minutes of contact of 20 mg/l of each metal (separately) with the fungus. This demonstrates that the recovery highly depends on biomass's active (functional) sites.

  • Research Article
  • 10.55815/431847
Application of Novel Batteries of TM-doped Nitride-based Materials towards Clean Energy Storage: A DFT Study
  • May 9, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Fatemeh Mollaamin + 1 more

The Mn-doped GaN-based nanomaterials indicate strong dynamic stability which results in a half-metallicity property. This article aims to investigate the hydrogen grabbing by heteroclusters of Mn-doped GaN, AlGaN, InGaN was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G (d,p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to manganese binding induced non-spherical distribution of MnGaN, MnAlGaN or MnInGaN heteroclusters. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, DOS/TDOS, and ESP for GaN and its alloys. Based on DOS/TDOS, the excessive growth technique on doping manganese is a potential approach to designing high efficiency hybrid semipolar gallium nitride-based devices in a long wavelength zone. A vaster jointed area engaged by an isosurface map for Mn doping GaN, AlGaN, InGaN towards formation of nanocomposites of MnGaN–H, MnAlGaN–H, MnInGaN–H after hydrogen adsorption due to labeling atoms of N(4), Mn(5), H (18), respectively. Therefore, it can be considered that manganese in the functionalized MnGaN, MnAlGaN or MnInGaN might have more impressive sensitivity for accepting the electrons in the process of hydrogen adsorption. Furthermore, MnGaN, MnAlGaN or MnInGaN are potentially advantageous for certain high-frequency applications requiring batteries for energy storage. These results indicate the controllability and variability of two-dimensional GaN-based materials, providing new avenues for the potential use of GaN as a material for optoelectronic devices and batteries. The Mn impurities can help improve the value of semiconductors compared to intrinsic GaN material. This research result has significance for the application of GaN based semiconductor materials in thermoelectric fields.

  • Research Article
  • 10.55815/432575
Preventing a Public Health Issue by Quantification of Illegally Added Sexual Enhancers in Natural Dietary Supplements
  • May 9, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Sònia Gotsens + 6 more

The lack of regulation for "natural" dietary supplements raises public health concerns as they may contain undisclosed active ingredients, without proper labelling. Natural libido boosters, marketed as dietary supplements for male sexual function improvement, have been linked to serious side effects, prompting health authorities to issue warnings. Liquid chromatography coupled to mass spectrometry (LC-MS) methods are commonly used to detect non-regulated substances in these supplements. In the present work, an LC-MS/MS method was validated to verify that it provides robust and reliable results, with enough sensitivity (LOD ≤ 10 µg·kg-1 and LOQ ≤ 45 µg·kg-1), precision (RSD ≤ 15%), and accuracy (80–120% recovery). Then, the concentration of sildenafil, tadalafil, vardenafil, yohimbine and desmethyl carbodenafil was evaluated in several dietary supplements commercially available in Spain. 17 samples were analyzed, and 4 presented contaminations of sildenafil, yohimbine or tadalafil. The outstanding results lead to a robust analytical method that can be used to detect and prevent fraud, ensure food security and prevent public health issues.

  • Research Article
  • 10.55815/431883
Implementation of Education for Sustainable Development in Higher Education: Engineering Studies
  • May 9, 2025
  • Afinidad. Journal of Chemical Engineering Theoretical and Applied Chemistry
  • Núria Llaverias Baqués + 2 more

This article aims to identify and analyze various models developed in Europe over the past 20 years for the immediate and effective implementation of Education for Sustainable Development (ESD) in higher education, with a particular focus on engineering studies. The models are examined in correlation with reference examples from different countries and universities, along with the strategies employed to integrate sustainable development (SD).From the research conducted, comparative tables have been created to evaluate the barriers, accelerators, advantages, and disadvantages of various implementation strategies. The authors emphasize the importance of actionable outcomes, highlighting two key points: first, the necessity of integrated action and maximizing the participation of the university community and its stakeholders; second, the need for engineering curricula to incorporate critical concepts and SDGs, alongside the creation of curricular spaces that foster high-level competencies and enable transdisciplinary learning.Additionally, the study underscores the importance of supporting educators in this process. Establishing accompaniment teams and providing collaborative spaces for dialogue and adjustment are critical to accommodating diverse perspectives and implementation paces. Drawing from prior research and publications, the practical approach developed here reaffirmsthe feasibility of ESD implementation, providing reassurance to stakeholders about its practicality and impact.