Pub Date : 2025-04-18DOI: 10.1016/j.rechem.2025.102280
Nahla. M. Salatein , A.M. Abdelghany , B.M. Elmowafy , Rawan K. Hassan , Ahmed F. Omara , Aziz R. Mansour , Irene S. Fahim
The extraction and purification of lactic acid from fermentation processes is crucial for biotechnological product quality and productivity improvement. This mini review focuses on the topic of lactic acid purification processes that incorporate membrane separation technologies. Membrane filtration isolates lactic acid from fermentation broth without energy-intensive distillation. Membrane techniques involve microfiltration, ultrafiltration, and nanofiltration. The advantages of membrane technology are examined, including lower operational expenses, reduced thermal degradation of lactic acid, and the potential for continuous operation. This paper summarizes our research on the use of membrane separation systems, particularly microfiltration and nanofiltration, for the separation and concentration of lactic acids from fermentation broths derived from sugarcane molasses. Based on the data collected during our study, we have decided to implement membrane technology as the primary method for separation in our future work to enhance the overall efficiency and sustainability of LA production. This integration is expected to improve both the yield and purity of LA, making the production process more economically viable. Consequently, the adoption of these advanced filtration techniques could lead to a more sustainable approach in the bioprocessing industry.
{"title":"Lactic acid separation technologies: Enhancing efficiency and purity using membrane separation technology (mini review)","authors":"Nahla. M. Salatein , A.M. Abdelghany , B.M. Elmowafy , Rawan K. Hassan , Ahmed F. Omara , Aziz R. Mansour , Irene S. Fahim","doi":"10.1016/j.rechem.2025.102280","DOIUrl":"10.1016/j.rechem.2025.102280","url":null,"abstract":"<div><div>The extraction and purification of lactic acid from fermentation processes is crucial for biotechnological product quality and productivity improvement. This mini review focuses on the topic of lactic acid purification processes that incorporate membrane separation technologies. Membrane filtration isolates lactic acid from fermentation broth without energy-intensive distillation. Membrane techniques involve microfiltration, ultrafiltration, and nanofiltration. The advantages of membrane technology are examined, including lower operational expenses, reduced thermal degradation of lactic acid, and the potential for continuous operation. This paper summarizes our research on the use of membrane separation systems, particularly microfiltration and nanofiltration, for the separation and concentration of lactic acids from fermentation broths derived from sugarcane molasses. Based on the data collected during our study, we have decided to implement membrane technology as the primary method for separation in our future work to enhance the overall efficiency and sustainability of LA production. This integration is expected to improve both the yield and purity of LA, making the production process more economically viable. Consequently, the adoption of these advanced filtration techniques could lead to a more sustainable approach in the bioprocessing industry.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102280"},"PeriodicalIF":2.5,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-18DOI: 10.1016/j.rechem.2025.102284
Sohail Rehman
This work explores the bioconvective flow of a Powell-Eyring HNF (-) over a Riga plate to improve thermal efficiency in biomedical devices, cutting-edge cooling systems, and applications utilizing renewable energy by combining electromagnetic actuation, nanoparticle-microorganism interactions, and non-Newtonian rheology in an efficient way. The model include the activation energy, radiating heat, Brownian and thermophoresis and motile microorganasim features. The model include single and two-phase NF models which account the Brownian, thermophoresis and nanomaterials load in a working fluid. The Rungg-Kutta numerical scheme is used to solve the system of dimensionless eqs. A comparative study has been done to examine the behavior of HNF and NF. The findings indicate that HNF exhibits high temperatures and concentration profiles than NF. The fluid velocity and drag coefficient display inverse trend against Hartman number. The chemical reaction parameter resulted in a significant increase in the Sherwood number with a high rate of 15.5 %. An increase in the Nusselt number with a high rate of 18.3 % due to higher Eckert number indicate frictional heating dominant effect. Effect of bioconvection Lewis and Peclet number on concentration are conflicting. The influence of Brownian parameter on Nusselt number with a decreased rate to 0.7 % indicate system coolong. The Sherwood number is the sensitive for activation energy and chemical reaction parameter. This work leverages the special characteristics of gyrotactic microorganisms in HNF to optimize heat and mass transfer in manufacturing and biomedical systems, such as microfluidics, bio-reactors, and energy-effective operations.
{"title":"Chemically reactive bioconvection flow of Powell-Eyring hybrid nanofluid (HNF) over a Riga plate with gyrotactic microorganisms and thermal radition","authors":"Sohail Rehman","doi":"10.1016/j.rechem.2025.102284","DOIUrl":"10.1016/j.rechem.2025.102284","url":null,"abstract":"<div><div>This work explores the bioconvective flow of a Powell-Eyring HNF (<span><math><mi>Go</mi></math></span>-<span><math><mi>A</mi><msub><mi>l</mi><mn>2</mn></msub><msub><mi>O</mi><mn>3</mn></msub></math></span>) over a Riga plate to improve thermal efficiency in biomedical devices, cutting-edge cooling systems, and applications utilizing renewable energy by combining electromagnetic actuation, nanoparticle-microorganism interactions, and non-Newtonian rheology in an efficient way. The model include the activation energy, radiating heat, Brownian and thermophoresis and motile microorganasim features. The model include single and two-phase NF models which account the Brownian, thermophoresis and nanomaterials load in a working fluid. The Rungg-Kutta numerical scheme is used to solve the system of dimensionless eqs. A comparative study has been done to examine the behavior of HNF and NF. The findings indicate that HNF exhibits high temperatures and concentration profiles than NF. The fluid velocity and drag coefficient display inverse trend against Hartman number. The chemical reaction parameter resulted in a significant increase in the Sherwood number with a high rate of 15.5 %. An increase in the Nusselt number with a high rate of 18.3 % due to higher Eckert number indicate frictional heating dominant effect. Effect of bioconvection Lewis and Peclet number on concentration are conflicting. The influence of Brownian parameter on Nusselt number with a decreased rate to 0.7 % indicate system coolong. The Sherwood number is the sensitive for activation energy and chemical reaction parameter. This work leverages the special characteristics of gyrotactic microorganisms in HNF to optimize heat and mass transfer in manufacturing and biomedical systems, such as microfluidics, bio-reactors, and energy-effective operations.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102284"},"PeriodicalIF":2.5,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Breast cancer, stands as a prevalent form of cancer that results in a significant number of fatalities annually. Palbociclib (PAL) functions by impeding the activity of CDK4 and CDK6 proteins, thereby halting the division and generation of new cells within the body. Polycaprolactone-palbociclib (PAL@PCL) nanocapsules were synthesized in the present study. The physicochemical characteristics of the synthesized nanocapsules were examined using ultraviolet–visible spectroscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, and dynamic light scattering analysis. Additionally, the release profile of PAL from the nanocapsules was assessed and analyzed. Moreover, an analysis was carried out on the biological attributes of the PAL@PCL nanocapsules, with a specific emphasis on evaluating cytotoxicity through in vitro experimentation using the MTT assay method on the MCF-7 cell line. Throughout the 40-day period, the nanocapsules demonstrated an average hydrodynamic diameter of 240 nm and an average dispersion index of 0.31. The zeta potential of the PAL@PCL nanocapsules remained negative, indicating their continued stability throughout the entire period. The TEM images indicated that the nanocapsules preserved a spherical morphology with a consistent size distribution, highlighting their ability to resist aggregation. The evaluation of cytotoxic effects and determination of the IC50 value demonstrate a slow and regulated drug release from the nanocapsules, resulting in improved therapeutic characteristics and overall efficiency of the nanocapsules.
{"title":"Enhancing palbociclib efficacy with low toxicity in breast cancer using polycaprolactone-based nanocarriers","authors":"Nastaran Zerang , Zohreh Mirjafary , Hamid Saeidian , Morteza Rouhani","doi":"10.1016/j.rechem.2025.102283","DOIUrl":"10.1016/j.rechem.2025.102283","url":null,"abstract":"<div><div>Breast cancer, stands as a prevalent form of cancer that results in a significant number of fatalities annually. Palbociclib (PAL) functions by impeding the activity of CDK4 and CDK6 proteins, thereby halting the division and generation of new cells within the body. Polycaprolactone-palbociclib (PAL@PCL) nanocapsules were synthesized in the present study. The physicochemical characteristics of the synthesized nanocapsules were examined using ultraviolet–visible spectroscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, and dynamic light scattering analysis. Additionally, the release profile of PAL from the nanocapsules was assessed and analyzed. Moreover, an analysis was carried out on the biological attributes of the PAL@PCL nanocapsules, with a specific emphasis on evaluating cytotoxicity through <em>in vitro</em> experimentation using the MTT assay method on the MCF-7 cell line. Throughout the 40-day period, the nanocapsules demonstrated an average hydrodynamic diameter of 240 nm and an average dispersion index of 0.31. The zeta potential of the PAL@PCL nanocapsules remained negative, indicating their continued stability throughout the entire period. The TEM images indicated that the nanocapsules preserved a spherical morphology with a consistent size distribution, highlighting their ability to resist aggregation. The evaluation of cytotoxic effects and determination of the IC<sub>50</sub> value demonstrate a slow and regulated drug release from the nanocapsules, resulting in improved therapeutic characteristics and overall efficiency of the nanocapsules.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102283"},"PeriodicalIF":2.5,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-16DOI: 10.1016/j.rechem.2025.102272
Min He , Jun Hu , Jiaxin Deng , Xueqiang Chen , Anil Kumar Singh , Pooja V. Nagime , Himanshu Paliwal , Sudarshan Singh , Opeyemi Joshua Olatunji
The intricacies of skin conditions and the limitation of traditional therapeutic strategies make dermal treatment fairly difficult. Recent advancements in nanotechnology field have demonstrated promise in dealing such problems, specifically, the application of biogenic synthesized metallic nano-bio-composites. This review is focused upon synthesis, characterization, and transformation of metallic nanoparticles (NPs) into polymeric composite for the management of dermal complications, with emphasis on how they can enhance drug delivery, promote wound healing, and mitigate inflammation. By employing bioactive-rich substances from plants, the phyto-mediated approach confirms biocompatibility and reduced cytotoxic potential metallic NPs with 99.9 % of antibacterial activity. Such nanocomposites furnish augmented physicochemical properties, including targeted therapeutic action, regulated release, and improved stability, upon combination with polymers and metallic NPs, such as silver nanoparticles (AgNPs). The mechanism responsible for their activity in the treatment of dermal complication due to their excellent antibacterial, antioxidant, and anti-inflammatory activity with a focus on wound healing application have been presented in the paper. Additionally, the review encourages the interdisciplinary strategies to optimize their clinical applicability, while evaluating their current limitations and future research directions. Thus, the review highlights the potential of phyto-mediated polymeric incorporated metallic nano-bio-composites as revolutionizing solution for the management of dermal complications, paving the way for the next-generation therapeutic approaches.
{"title":"Phyto-mediated polymeric incorporated silver nano-bio-composite for improved dermal complication management: A review","authors":"Min He , Jun Hu , Jiaxin Deng , Xueqiang Chen , Anil Kumar Singh , Pooja V. Nagime , Himanshu Paliwal , Sudarshan Singh , Opeyemi Joshua Olatunji","doi":"10.1016/j.rechem.2025.102272","DOIUrl":"10.1016/j.rechem.2025.102272","url":null,"abstract":"<div><div>The intricacies of skin conditions and the limitation of traditional therapeutic strategies make dermal treatment fairly difficult. Recent advancements in nanotechnology field have demonstrated promise in dealing such problems, specifically, the application of biogenic synthesized metallic nano-bio-composites. This review is focused upon synthesis, characterization, and transformation of metallic nanoparticles (NPs) into polymeric composite for the management of dermal complications, with emphasis on how they can enhance drug delivery, promote wound healing, and mitigate inflammation. By employing bioactive-rich substances from plants, the phyto-mediated approach confirms biocompatibility and reduced cytotoxic potential metallic NPs with 99.9 % of antibacterial activity. Such nanocomposites furnish augmented physicochemical properties, including targeted therapeutic action, regulated release, and improved stability, upon combination with polymers and metallic NPs, such as silver nanoparticles (AgNPs). The mechanism responsible for their activity in the treatment of dermal complication due to their excellent antibacterial, antioxidant, and anti-inflammatory activity with a focus on wound healing application have been presented in the paper. Additionally, the review encourages the interdisciplinary strategies to optimize their clinical applicability, while evaluating their current limitations and future research directions. Thus, the review highlights the potential of phyto-mediated polymeric incorporated metallic nano-bio-composites as revolutionizing solution for the management of dermal complications, paving the way for the next-generation therapeutic approaches.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102272"},"PeriodicalIF":2.5,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The development of efficient disinfection techniques that can persistently eradicate viruses or disrupt their transmission is of paramount significance for curbing the spread of pandemics. Existing disinfection techniques commonly suffer from secondary pollution and difficulty in achieving continuous disinfection while ensuring safety and effectiveness, particularly in crowded environments. In this study, we adopted ozone synergistic catalytic oxidation (OSCO) technology for the highly efficient disinfection of bacteria and viruses. The OSCO route is based on the catalytic decomposition of ozone into active radicals in the presence of an optimized rod-like Cu/MnO2 catalyst. The high catalytic activity of the Cu-doped MnO2 catalyst can be attributed to the presence of numerous oxygen vacancies, which facilitate the catalytic decomposition of ozone into active radicals. This method serves multiple purposes, including the eradication of bacteria and viruses as well as the prompt decomposition of ozone to prevent any potential leakage. A disinfection rate of 99.9 % for both Staphylococcus albicans and H1N1 viruses was achieved within 20 min. The catalyst also demonstrated exceptional efficiency in degrading residual ozone, achieving a high removal rate of 99.99 % within 25 min, thus assuring safe disinfection. Density functional theory (DFT) calculations further supported that Cu doping induced lattice defects in MnO2, promoting the formation of interfacial oxygen vacancies and in turn favoring the catalytic oxidation process. The current OSCO technology offers a highly efficient and secure disinfection method with a wide range of potential applications in various fields.
{"title":"Nanostructure-controlled Cu-doped MnO2 for ozone synergistic catalytic disinfection","authors":"JianGuo Huang , Rashid Khan , Chunhui Zhai , Xianting Ding , Li-Sha Zhang , Jin-Ming Wu , Zhizhen Ye","doi":"10.1016/j.rechem.2025.102269","DOIUrl":"10.1016/j.rechem.2025.102269","url":null,"abstract":"<div><div>The development of efficient disinfection techniques that can persistently eradicate viruses or disrupt their transmission is of paramount significance for curbing the spread of pandemics. Existing disinfection techniques commonly suffer from secondary pollution and difficulty in achieving continuous disinfection while ensuring safety and effectiveness, particularly in crowded environments. In this study, we adopted ozone synergistic catalytic oxidation (OSCO) technology for the highly efficient disinfection of bacteria and viruses. The OSCO route is based on the catalytic decomposition of ozone into active radicals in the presence of an optimized rod-like Cu/MnO<sub>2</sub> catalyst. The high catalytic activity of the Cu-doped MnO<sub>2</sub> catalyst can be attributed to the presence of numerous oxygen vacancies, which facilitate the catalytic decomposition of ozone into active radicals. This method serves multiple purposes, including the eradication of bacteria and viruses as well as the prompt decomposition of ozone to prevent any potential leakage. A disinfection rate of 99.9 % for both <em>Staphylococcus albicans</em> and <em>H1N1</em> viruses was achieved within 20 min. The catalyst also demonstrated exceptional efficiency in degrading residual ozone, achieving a high removal rate of 99.99 % within 25 min, thus assuring safe disinfection. Density functional theory (DFT) calculations further supported that Cu doping induced lattice defects in MnO<sub>2</sub>, promoting the formation of interfacial oxygen vacancies and in turn favoring the catalytic oxidation process. The current OSCO technology offers a highly efficient and secure disinfection method with a wide range of potential applications in various fields.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102269"},"PeriodicalIF":2.5,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-16DOI: 10.1016/j.rechem.2025.102270
Warda Jahangir , Sumayya Akram , Sana Aslam , Matloob Ahmad , Muhammad Shahid Nazir , Sami A. Al-Hussain , Magdi E.A. Zaki
Heterocyclic compounds, ubiquitous in nature and on the synthetic scale, are crucial as they acquire a wide spectrum of significant pharmacological properties. Imidazoquinolines, formed by the annulation of imidazole and quinoline rings dominated drug design and development. Imidazoquinoline hybrids have an extensive range of biological applications such as antiviral, antifungal, anticancer, antibacterial, antiallergic, antioxidant, antithrombotic, as agonists of various toll-like and 5-HT1A receptors to treat various CNS disorders, and as inhibitors of phosphoinositide 3-kinases and cholinesterases. This review article explores multiple synthetic approaches for the preparation of imidazoquinoline isomers, including multicomponent, microwave-assisted, iodine-mediated, electrochemical, electrocatalytic tandem techniques, sequential Heck and oxidative amination reactions, cycloaddition and aza-Michael addition reactions, copper-mediated aerobic three-component cyclization reactions, copper-assisted double oxidative CH amination and halogenation, oxidative annulation reactions and Suzuki cross-coupling reactions.
{"title":"Recent progress in the synthesis of imidazoquinoline derivatives","authors":"Warda Jahangir , Sumayya Akram , Sana Aslam , Matloob Ahmad , Muhammad Shahid Nazir , Sami A. Al-Hussain , Magdi E.A. Zaki","doi":"10.1016/j.rechem.2025.102270","DOIUrl":"10.1016/j.rechem.2025.102270","url":null,"abstract":"<div><div>Heterocyclic compounds, ubiquitous in nature and on the synthetic scale, are crucial as they acquire a wide spectrum of significant pharmacological properties. Imidazoquinolines, formed by the annulation of imidazole and quinoline rings dominated drug design and development. Imidazoquinoline hybrids have an extensive range of biological applications such as antiviral, antifungal, anticancer, antibacterial, antiallergic, antioxidant, antithrombotic, as agonists of various toll-like and 5-HT<sub>1A</sub> receptors to treat various CNS disorders, and as inhibitors of phosphoinositide 3-kinases and cholinesterases. This review article explores multiple synthetic approaches for the preparation of imidazoquinoline isomers, including multicomponent, microwave-assisted, iodine-mediated, electrochemical, electrocatalytic tandem techniques, sequential Heck and oxidative amination reactions, cycloaddition and aza-Michael addition reactions, copper-mediated aerobic three-component cyclization reactions, copper-assisted double oxidative C<img>H amination and halogenation, oxidative annulation reactions and Suzuki cross-coupling reactions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102270"},"PeriodicalIF":2.5,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-15DOI: 10.1016/j.rechem.2025.102259
Ankita M. Rayate , Manoj R. Gaware , Dnyaneshwar D. Lokhande , Amol H. Kategaonkar , Arun M. Bhagare , Bharat N. Shelke , Avinash S. Kale , Sapana S. Bhamare
In this paper we have reported synthesis evaluation imidazole by solvent free multi component scaffolds (NEAT Reaction) by simple and very effective protocol. The characterization of compounds by 1H NMR, 13C NMR, Mass and IR spectral studies confirms the structure. The theoretical interpretations of compounds is optimized by 6–311++G (d,p) basic set for employing different parameters using Gaussion-09 software. The antimicrobial activity associated with all the imidazole derivatives showed mild activity towards E. coli, S. typhi and Staphylococcus aureus while good microbial activity against P.vulgaris. The compounds showed promising antifungal activity against Candida albicans. The bioactivity against Etiella zinkenella was evaluated. Significant results were obtained with notable larvicidal activity having Lethal concentration (LC50) = 0.38 ppm associated with compound 6a with concentration ranging between 0.02‐and 0.08 ppm. Molecular docking of imidazole compounds were done to study the protein interaction and enzyme inhibitor activity. Docking analysis was performed using Autodoc Vina and visualized in Pymol software compound. The study suggested that compound 6d and 6e showed good bonding affinity to an enzyme exhibiting highest affinity (binding energy = −6.5 to 6.8 kcal/mol) with protein (4MCT) of P.vulgaris organism. Excellent affinity with binding energy −6.1 kcal/mol with protein (5AEZ) is associated with Candida albicans for compound 6b, 6c, 6e and 6f. The PASS analysis is web-based application used predict the biological activity spectrum of a compound based on structure. It is useful to estimate the probable biological activity profile. The PASS analysis shows that compound 6b shows high activity for Antieczematic and Gluconate 2-dehydrogenase (acceptor) inhibitor (Pa > 0.07).
{"title":"Design, synthesis of imidazole scaffolds as an effective larvicidal agent against Etiella zinkenella and in vitro antibacterial and antifungal evaluation against Candida albicans with DFT calculations, molecular docking technique and theoretical biological potential","authors":"Ankita M. Rayate , Manoj R. Gaware , Dnyaneshwar D. Lokhande , Amol H. Kategaonkar , Arun M. Bhagare , Bharat N. Shelke , Avinash S. Kale , Sapana S. Bhamare","doi":"10.1016/j.rechem.2025.102259","DOIUrl":"10.1016/j.rechem.2025.102259","url":null,"abstract":"<div><div>In this paper we have reported synthesis evaluation imidazole by solvent free multi component scaffolds (NEAT Reaction) by simple and very effective protocol. The characterization of compounds by <sup>1</sup>H NMR, <sup>13</sup>C NMR, Mass and IR spectral studies confirms the structure. The theoretical interpretations of compounds is optimized by 6–311++G (d,p) basic set for employing different parameters using Gaussion-09 software. The antimicrobial activity associated with all the imidazole derivatives showed mild activity towards <em>E. coli</em>, <em>S. typhi</em> and <em>Staphylococcus aureus</em> while good microbial activity against <em>P.vulgaris.</em> The compounds showed promising antifungal activity against <em>Candida albicans.</em> The bioactivity against <em>Etiella zinkenella</em> was evaluated. Significant results were obtained with notable larvicidal activity having Lethal concentration (LC<sub>50</sub>) = 0.38 ppm associated with compound <strong>6a</strong> with concentration ranging between 0.02‐and 0.08 ppm. Molecular docking of imidazole compounds were done to study the protein interaction and enzyme inhibitor activity. Docking analysis was performed using Autodoc Vina and visualized in Pymol software compound. The study suggested that compound <strong>6d</strong> and <strong>6e</strong> showed good bonding affinity to an enzyme exhibiting highest affinity (binding energy = −6.5 to 6.8 kcal/mol) with protein (4MCT) of <em>P.vulgaris</em> organism. Excellent affinity with binding energy −6.1 kcal/mol with protein (5AEZ) is associated with <em>Candida albicans</em> for compound <strong>6b</strong>, <strong>6c</strong>, <strong>6e</strong> and <strong>6</strong> <strong>f</strong>. The PASS analysis is web-based application used predict the biological activity spectrum of a compound based on structure. It is useful to estimate the probable biological activity profile. The PASS analysis shows that compound <strong>6b</strong> shows high activity for Antieczematic and Gluconate 2-dehydrogenase (acceptor) inhibitor (Pa > 0.07).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102259"},"PeriodicalIF":2.5,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-14DOI: 10.1016/j.rechem.2025.102266
Ruiying Zhu , Lifeng Ding , Qiang Li , Hongmei Dong , Mengjie Shi , Zhengwei Song , Shengling Li , Hao Chen , Jiahang Zhang
Environmental contamination by heavy metal ions poses significant health risks, emphasizing the urgent need for effective detection methods. In the work, it develops a bimetallic FeCo MOFs electrochemical sensor for trace copper ions detection in water, using a NaOH-mediated synthesis to modify MOFs materials. Iron ion doping introduces a bimetallic site, significantly enhancing the conductivity of the original ZIF-67. The addition of reduced graphene oxide (RGO) further improves conductivity due to its folded structure, which facilitates greater MOF deposition on the electrode surface. Additionally, the incorporation of Nafion enhances the stability of the MOF in aqueous environments. Sensitivity tests show effective detection of Cu2+ in the concentration range of 0.01–1 μM, with a LOD of 6.54 nM. And the sensor has exceptional stability, reproducibility, and interference resistance. The sensor demonstrated successful application in detecting Cu2+ in water samples, showing potential for broader applications in monitoring other heavy metal ions in environmental water samples.
{"title":"Based on bimetallic FeCo MOFs electrochemical sensor with a low detection limit for trace copper ions detection","authors":"Ruiying Zhu , Lifeng Ding , Qiang Li , Hongmei Dong , Mengjie Shi , Zhengwei Song , Shengling Li , Hao Chen , Jiahang Zhang","doi":"10.1016/j.rechem.2025.102266","DOIUrl":"10.1016/j.rechem.2025.102266","url":null,"abstract":"<div><div>Environmental contamination by heavy metal ions poses significant health risks, emphasizing the urgent need for effective detection methods. In the work, it develops a bimetallic Fe<img>Co MOFs electrochemical sensor for trace copper ions detection in water, using a NaOH-mediated synthesis to modify MOFs materials. Iron ion doping introduces a bimetallic site, significantly enhancing the conductivity of the original ZIF-67. The addition of reduced graphene oxide (RGO) further improves conductivity due to its folded structure, which facilitates greater MOF deposition on the electrode surface. Additionally, the incorporation of Nafion enhances the stability of the MOF in aqueous environments. Sensitivity tests show effective detection of Cu<sup>2+</sup> in the concentration range of 0.01–1 μM, with a LOD of 6.54 nM. And the sensor has exceptional stability, reproducibility, and interference resistance. The sensor demonstrated successful application in detecting Cu<sup>2+</sup> in water samples, showing potential for broader applications in monitoring other heavy metal ions in environmental water samples.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102266"},"PeriodicalIF":2.5,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A series of novel 4-chloro-2-(4-(4-(sulfonyl)piperazin-1-yl)phenyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one derivatives (9a-n) were rationally designed, synthesized, and evaluated for their anticancer activity against MCF-7 and A-549 cancer cell lines. The synthesis followed a stepwise approach involving crucial steps such as cyclization, esterification, reduction, benzylic bromination, Boc-protection, and the final formation of the target compounds. In vitro cytotoxicity assays revealed that six compounds (9a, 9b, 9d, 9f, 9g, and 9n) exhibited significant potency compared to the reference drug doxorubicin. Notably, compound 9a showed exceptional activity with IC50 values of 23.1 μM and 10.6 μM against A-549 and MCF-7 cells, respectively. Molecular docking studies were performed against EGFR tyrosine kinase (PDB: 4HJO) and estrogen receptor (PDB: 1ERR) to elucidate potential mechanisms of action. Compounds 9a and 9f demonstrated strong binding affinities with docking scores of 11.25 and 11.21 kcal/mol, respectively, against EGFR, and 10.41 and 10.29 kcal/mol, respectively, against estrogen receptor. A structure-activity relationship analysis revealed that electron-withdrawing and hydrophobic substituents enhanced cytotoxic efficacy. In silico ADME and toxicity predictions indicated that all compounds met Lipinski's rule of five, suggesting good oral bioavailability. These findings highlight the potential of these novel piperazinyl-pyridinone derivatives as promising anticancer agents targeting EGFR and estrogen receptor pathways. Further in vivo validation and mechanistic studies are warranted to establish their clinical relevance and optimize their pharmacological properties.
{"title":"Design, synthesis and molecular docking of novel 4-chloro-2-(4-(4-(sulfonyl)piperazin-1-yl)phenyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one for the evaluation anti-cancer activity","authors":"Narender Reddy Modugu , Rajashekar Reddy Nimmareddy , Bhimcharan Maiti , Kavitha Siddoju","doi":"10.1016/j.rechem.2025.102264","DOIUrl":"10.1016/j.rechem.2025.102264","url":null,"abstract":"<div><div>A series of novel 4-chloro-2-(4-(4-(sulfonyl)piperazin-1-yl)phenyl)-2,3-dihydro-1H-pyrrolo[3,4-<em>c</em>]pyridin-1-one derivatives (<strong>9a-n</strong>) were rationally designed, synthesized, and evaluated for their anticancer activity against MCF-7 and A-549 cancer cell lines. The synthesis followed a stepwise approach involving crucial steps such as cyclization, esterification, reduction, benzylic bromination, Boc-protection, and the final formation of the target compounds. In vitro cytotoxicity assays revealed that six compounds (<strong>9a</strong>, <strong>9b</strong>, <strong>9d</strong>, <strong>9f</strong>, <strong>9g</strong>, and <strong>9n</strong>) exhibited significant potency compared to the reference drug doxorubicin. Notably, compound 9a showed exceptional activity with IC<sub>50</sub> values of 23.1 μM and 10.6 μM against A-549 and MCF-7 cells, respectively. Molecular docking studies were performed against EGFR tyrosine kinase (PDB: <span><span>4HJO</span><svg><path></path></svg></span>) and estrogen receptor (PDB: <span><span>1ERR</span><svg><path></path></svg></span>) to elucidate potential mechanisms of action. Compounds <strong>9a</strong> and <strong>9f</strong> demonstrated strong binding affinities with docking scores of 11.25 and 11.21 kcal/mol, respectively, against EGFR, and 10.41 and 10.29 kcal/mol, respectively, against estrogen receptor. A structure-activity relationship analysis revealed that electron-withdrawing and hydrophobic substituents enhanced cytotoxic efficacy. In silico ADME and toxicity predictions indicated that all compounds met Lipinski's rule of five, suggesting good oral bioavailability. These findings highlight the potential of these novel piperazinyl-pyridinone derivatives as promising anticancer agents targeting EGFR and estrogen receptor pathways. Further in vivo validation and mechanistic studies are warranted to establish their clinical relevance and optimize their pharmacological properties.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102264"},"PeriodicalIF":2.5,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-14DOI: 10.1016/j.rechem.2025.102258
Leila Zare Fekri , Mohammad Nikpassand , Mogharab Torabi
Kit-6-NH2@Vanillin@ α-methyleneacetophenone @ acridine-Cu (ꟾ) nanoparticles were synthesized and were characterized completely. Then, the application of this new nano catalyst for the preparation of azo-derived dihydropyridines (acridines) via the treatment between dimedone, aldehydes, and 4-aminoazobenzene was investigated. The procedure proceeded in suitable yield and good reaction speed. Easy preparation of the catalyst, simple isolation and use of solvent-free condition are the main advantages of the protocol. The nanocatalyst can be reused for nine reaction cycles with no notable decrease in catalytic efficiency.
Background
1,4-Dihydropyridine (DHP) derivatives are used in medicines and other products. After Hantsch method for the synthesis of DHPs, various modifications were carried out on this method such as using different catalysts in refluxing solvent, under ultrasound irradiation, microwave condition, and solvent-free procedure. These methods suffer from many problems such as: use of complex reagents, high consumption of solvent, long time and in some cases low reaction efficiency. While some methods work well, it is important to find a better catalyst for making 1,4-DHPs.
Method
1 mmol of 4-aminoazobenzene, 1 mmol of aldehyde, 2 mmol of dimedone and 0.05 g of catalyst were mixed and was stirred at room temperature. The reaction progress was controlled by TLC (4:1 Ethylacetate:n-hexane). After required reaction time monitored by TLC, 10 mL of hot EtOH was added to mixture. The catalyst was separated by filtration and reused for successive run.
Key finding
This is the first report for the synthesis of azo-linked dihydropyridines using Kit-6-NH2@Vanillin@α-methyleneacetophenone@ acridine-Cu(I). Shorter reaction time and higher yield rather than most of reported methods are two major benefits of this work. The reaction was carried out under solvent-free condition and there is no need to use organic and hazardous solvents in this procedure. The reaction was carried out at room temperature that need no heating and it is based on green chemistry rules because is energy-economical.
{"title":"Synthesis of new organic-inorganic hybride of Kit-6-NH2@Vanillin@α-methyleneacetophenone@ acridine-Cu(ꟾ) as a recoverable Lewis acid catalyst and its application for the synthesis of azoacridines","authors":"Leila Zare Fekri , Mohammad Nikpassand , Mogharab Torabi","doi":"10.1016/j.rechem.2025.102258","DOIUrl":"10.1016/j.rechem.2025.102258","url":null,"abstract":"<div><div>Kit-6-NH<sub>2</sub>@Vanillin@ α-methyleneacetophenone @ acridine-Cu (ꟾ) nanoparticles were synthesized and were characterized completely. Then, the application of this new nano catalyst for the preparation of azo-derived dihydropyridines (acridines) via the treatment between dimedone, aldehydes, and 4-aminoazobenzene was investigated. The procedure proceeded in suitable yield and good reaction speed. Easy preparation of the catalyst, simple isolation and use of solvent-free condition are the main advantages of the protocol. The nanocatalyst can be reused for nine reaction cycles with no notable decrease in catalytic efficiency.</div></div><div><h3>Background</h3><div>1,4-Dihydropyridine (DHP) derivatives are used in medicines and other products. After Hantsch method for the synthesis of DHPs, various modifications were carried out on this method such as using different catalysts in refluxing solvent, under ultrasound irradiation, microwave condition, and solvent-free procedure. These methods suffer from many problems such as: use of complex reagents, high consumption of solvent, long time and in some cases low reaction efficiency. While some methods work well, it is important to find a better catalyst for making 1,4-DHPs.</div></div><div><h3>Method</h3><div>1 mmol of 4-aminoazobenzene, 1 mmol of aldehyde, 2 mmol of dimedone and 0.05 g of catalyst were mixed and was stirred at room temperature. The reaction progress was controlled by TLC (4:1 Ethylacetate:n-hexane). After required reaction time monitored by TLC, 10 mL of hot EtOH was added to mixture. The catalyst was separated by filtration and reused for successive run.</div></div><div><h3>Key finding</h3><div>This is the first report for the synthesis of azo-linked dihydropyridines using Kit-6-NH<sub>2</sub>@Vanillin@α-methyleneacetophenone@ acridine-Cu(I). Shorter reaction time and higher yield rather than most of reported methods are two major benefits of this work. The reaction was carried out under solvent-free condition and there is no need to use organic and hazardous solvents in this procedure. The reaction was carried out at room temperature that need no heating and it is based on green chemistry rules because is energy-economical.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102258"},"PeriodicalIF":2.5,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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