Pub Date : 2026-06-01Epub Date: 2026-01-05DOI: 10.1016/j.chphi.2026.101001
Obaid Afzal , Mohamed Enneiymy , Shamsa Bibi , Hassan A. Madkhali , Taibah Aldakhil , Bharath Kumar Chagaleti , Samreen Gul Khan , Yassine Riadi , Ali Altharawi , Reda A. Haggam
Cancer remains a major global health problem, with breast cancer being one of the most common malignancies. The PI3K/AKT/mTOR pathway, in particular the AKT1 kinase, plays a key role in tumour progression and resistance to treatment. This study focuses on the synthesis and evaluation of novel triazole-Schiff base hybrid compounds as potential AKT1 inhibitors. The hybrid molecules were synthesised using a multi-step process, characterised using spectroscopic techniques and subjected to extensive computational analysis, including density functional theory (DFT), molecular docking, molecular dynamics simulations and ADMET profiling. The results showed that the synthesised compound 5 exhibited a high binding affinity to AKT1 (-9.0 kcal/mol), higher than that of the reference drug Capivasertib (-7.46 kcal/mol). Network pharmacology identified key targets such as AKT1, EGFR and mTOR, while toxicity predictions indicated a favourable safety profile. These results highlight the potential of triazole-Schiff base hybrid as promising candidates for breast cancer therapy, warranting further experimental validation.
{"title":"Design, synthesis and computational evaluation of 1,2,3-triazole-Schiff base hybrid as AKT1 inhibitor for breast cancer","authors":"Obaid Afzal , Mohamed Enneiymy , Shamsa Bibi , Hassan A. Madkhali , Taibah Aldakhil , Bharath Kumar Chagaleti , Samreen Gul Khan , Yassine Riadi , Ali Altharawi , Reda A. Haggam","doi":"10.1016/j.chphi.2026.101001","DOIUrl":"10.1016/j.chphi.2026.101001","url":null,"abstract":"<div><div>Cancer remains a major global health problem, with breast cancer being one of the most common malignancies. The PI3K/AKT/mTOR pathway, in particular the AKT1 kinase, plays a key role in tumour progression and resistance to treatment. This study focuses on the synthesis and evaluation of novel triazole-Schiff base hybrid compounds as potential AKT1 inhibitors. The hybrid molecules were synthesised using a multi-step process, characterised using spectroscopic techniques and subjected to extensive computational analysis, including density functional theory (DFT), molecular docking, molecular dynamics simulations and ADMET profiling. The results showed that the synthesised compound <strong>5</strong> exhibited a high binding affinity to AKT1 (-9.0 kcal/mol), higher than that of the reference drug Capivasertib (-7.46 kcal/mol). Network pharmacology identified key targets such as AKT1, EGFR and mTOR, while toxicity predictions indicated a favourable safety profile. These results highlight the potential of triazole-Schiff base hybrid as promising candidates for breast cancer therapy, warranting further experimental validation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101001"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921783","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}
Kaempferol is a poorly water-soluble flavonoid with limited biopharmaceutical performance, which restricts its formulation and delivery. In the present study, inclusion complexation of kaempferol with hydroxypropyl-β-cyclodextrin (HPβCD) was investigated using an integrated experimental and computational approach to evaluate its impact on physicochemical and permeability-related properties. The complex was characterised in the solid state by FT-IR, X-ray diffraction, and thermal analysis, and in solution by phase-solubility studies and ¹H NMR spectroscopy. Phase-solubility analysis indicated AL-type behaviour with a 1:1 stoichiometry and a stability constant in the order of 10³ M⁻¹. Complexation resulted in a 5.45-fold increase in aqueous solubility, a reduction in lipophilicity (log P), and improved apparent permeability compared with pure kaempferol. Molecular docking was employed as a qualitative tool to visualize host–guest interactions and support experimental findings. Overall, this study provides a systematic biopharmaceutical evaluation of kaempferol–HPβCD inclusion, highlighting how cyclodextrin complexation modulates solubility–lipophilicity–permeability relationships relevant to formulation development.
Beyond structural characterisation, this study emphasises a physicochemical interpretation of how cyclodextrin–guest interactions modulate the solubility–permeability balance of kaempferol. By correlating experimental spectroscopic signatures with molecular docking-derived interaction patterns, the work provides mechanistic insight into how inclusion complexation alters drug hydrophilicity without compromising membrane transport. While inclusion complexes of kaempferol have been previously reported, the present work advances understanding by linking supramolecular host–guest interactions to functional transdermal performance parameters.
{"title":"Molecular docking and physicochemical characterisation of kaempferol-hydroxy propyl-β-cyclodextrin–Inclusion complex","authors":"Vandana Sahani , Shivanand Patil , Arun Mahato , Mohit Kumar , C. Nithya Shanthi","doi":"10.1016/j.chphi.2026.101017","DOIUrl":"10.1016/j.chphi.2026.101017","url":null,"abstract":"<div><div>Kaempferol is a poorly water-soluble flavonoid with limited biopharmaceutical performance, which restricts its formulation and delivery. In the present study, inclusion complexation of kaempferol with hydroxypropyl-β-cyclodextrin (HPβCD) was investigated using an integrated experimental and computational approach to evaluate its impact on physicochemical and permeability-related properties. The complex was characterised in the solid state by FT-IR, X-ray diffraction, and thermal analysis, and in solution by phase-solubility studies and ¹H NMR spectroscopy. Phase-solubility analysis indicated AL-type behaviour with a 1:1 stoichiometry and a stability constant in the order of 10³ M⁻¹. Complexation resulted in a 5.45-fold increase in aqueous solubility, a reduction in lipophilicity (log P), and improved apparent permeability compared with pure kaempferol. Molecular docking was employed as a qualitative tool to visualize host–guest interactions and support experimental findings. Overall, this study provides a systematic biopharmaceutical evaluation of kaempferol–HPβCD inclusion, highlighting how cyclodextrin complexation modulates solubility–lipophilicity–permeability relationships relevant to formulation development.</div><div>Beyond structural characterisation, this study emphasises a physicochemical interpretation of how cyclodextrin–guest interactions modulate the solubility–permeability balance of kaempferol. By correlating experimental spectroscopic signatures with molecular docking-derived interaction patterns, the work provides mechanistic insight into how inclusion complexation alters drug hydrophilicity without compromising membrane transport. While inclusion complexes of kaempferol have been previously reported, the present work advances understanding by linking supramolecular host–guest interactions to functional transdermal performance parameters.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101017"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170408","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 : 2026-06-01Epub Date: 2026-01-12DOI: 10.1016/j.chphi.2026.101009
Anushka Pai Maroor , Sindhoor S M , Srinivas Mutalik , Pallavi K Shetty
Background
Psoriasis is a persistent autoimmune dermatological ailment Thymoquinone (TQ), shows promising dermatopharmacological effects but suffers from poor skin penetration. To overcome this, TQ was encapsulated in proposomes containing propylene glycol as a permeation enhancer. These were incorporated into a film-forming gel (FFG) to enhance stability, provide sustained release, and form a protective barrier over the skin.
Methods
TQ-loaded proposomes (TQP) were prepared using a hot microemulsion technique and optimized via a central composite design. The formulation was evaluated for particle size, polydispersity index (PDI), zeta potential, morphology, and entrapment efficiency. TQP-Opt was then added to an FFG base containing PVA, PVP, and Carbopol 940. The final TQP-Opt FFG was assessed for physical-chemical properties, ex vivo skin permeation, and in vivo antipsoriatic efficacy.
Results
The optimized TQP-Opt showed a particle size of 128.1 ± 4.2 nm, PDI of 0.381 ± 0.01, and zeta potential of –20.3 ± 1.1 mV. Entrapment efficiency of TQ in TQP-Opt was 82.0 ± 0.78 % and TQ content in TQP-Opt-FFG was 86.86 ± 0.30 %. The TQP-Opt-FFG was homogeneous and viscous, with sustained drug release of 81.27 ± 1.65 % of TQ over 24 h, following Higuchi's release kinetics. Ex vivo studies showed that the permeation of TQP-Opt-FFG, which is significantly higher than that of the TQ solution (p < 0.001). In vivo preclinical studies demonstrated superior therapeutic efficacy in reversing psoriatic symptoms compared to marketed formulations (p < 0.01) in the Imiquimod (IMQ) induced psoriasis model in mice. The formulation was non-irritant and remained unchanged for three successive months.
Conclusion
The TQP-loaded film-forming gel offers a promising, stable, and effective topical strategy for managing psoriasis, with enhanced skin penetration and sustained release.
{"title":"Thymoquinone-loaded proposomal film-forming gel for psoriasis: Formulation, characterization and in vivo evaluation","authors":"Anushka Pai Maroor , Sindhoor S M , Srinivas Mutalik , Pallavi K Shetty","doi":"10.1016/j.chphi.2026.101009","DOIUrl":"10.1016/j.chphi.2026.101009","url":null,"abstract":"<div><h3>Background</h3><div>Psoriasis is a persistent autoimmune dermatological ailment Thymoquinone (TQ), shows promising dermatopharmacological effects but suffers from poor skin penetration. To overcome this, TQ was encapsulated in proposomes containing propylene glycol as a permeation enhancer. These were incorporated into a film-forming gel (FFG) to enhance stability, provide sustained release, and form a protective barrier over the skin.</div></div><div><h3>Methods</h3><div>TQ-loaded proposomes (TQP) were prepared using a hot microemulsion technique and optimized via a central composite design. The formulation was evaluated for particle size, polydispersity index (PDI), zeta potential, morphology, and entrapment efficiency. TQP-Opt was then added to an FFG base containing PVA, PVP, and Carbopol 940. The final TQP-Opt FFG was assessed for physical-chemical properties, <em>ex vivo</em> skin permeation, and <em>in vivo</em> antipsoriatic efficacy.</div></div><div><h3>Results</h3><div>The optimized TQP-Opt showed a particle size of 128.1 ± 4.2 nm, PDI of 0.381 ± 0.01, and zeta potential of –20.3 ± 1.1 mV. Entrapment efficiency of TQ in TQP-Opt was 82.0 ± 0.78 % and TQ content in TQP-Opt-FFG was 86.86 ± 0.30 %. The TQP-Opt-FFG was homogeneous and viscous, with sustained drug release of 81.27 ± 1.65 % of TQ over 24 h, following Higuchi's release kinetics. <em>Ex vivo</em> studies showed that the permeation of TQP-Opt-FFG, which is significantly higher than that of the TQ solution (<em>p</em> < 0.001). <em>In vivo</em> preclinical studies demonstrated superior therapeutic efficacy in reversing psoriatic symptoms compared to marketed formulations (<em>p</em> < 0.01) in the Imiquimod (IMQ) induced psoriasis model in mice. The formulation was non-irritant and remained unchanged for three successive months.</div></div><div><h3>Conclusion</h3><div>The TQP-loaded film-forming gel offers a promising, stable, and effective topical strategy for managing psoriasis, with enhanced skin penetration and sustained release.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101009"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022566","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}
This work aims to synthesize new benzo[d] imidazol-3-ium-based ionic liquids and to examine their effect on the performance of polybenzimidazole (PBI)-based membranes. New mono-cationic and di-cationic ionic liquids with different anions were synthesized through a solvent-free method. The successful synthesis of ionic liquids was validated by FTIR, 1H-NMR, 13C-NMR, and TGA. Then, composite membranes were fabricated by employing PBI in conjunction with mono or di-cationic ionic liquid containing different anions such as Br-, HSO4-, CF3SO3-, and BF4- utilizing a solution casting technique. Besides, a nanocomposite membrane was prepared with the incorporation of di-cationic ionic liquid immobilized on SiO2 nanoparticles (DH@ SiO2) in PBI. The findings indicated that all membranes have good oxidation stability in the Fenton test. The thermal stability of the prepared membranes shows no significant change with the incorporation of ionic liquids. Nanocomposite membrane with 2.5 wt% of DH@ SiO2 exhibited lower degradation in the Fenton test and high conductivity of 78 mS/cm at 80 °C and 105 mS/cm at 120 °C.
{"title":"Synthesis of new mono/di-cationic benzimidazolium ionic liquids and their effect on physicochemical properties of PBI membrane","authors":"Fereshteh Khorasani , Parisa Salarizadeh , Reza Ranjbar-Karimi","doi":"10.1016/j.chphi.2026.101002","DOIUrl":"10.1016/j.chphi.2026.101002","url":null,"abstract":"<div><div>This work aims to synthesize new benzo[d] imidazol-3-ium-based ionic liquids and to examine their effect on the performance of polybenzimidazole (PBI)-based membranes. New mono-cationic and di-cationic ionic liquids with different anions were synthesized through a solvent-free method. The successful synthesis of ionic liquids was validated by FTIR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and TGA. Then, composite membranes were fabricated by employing PBI in conjunction with mono or di-cationic ionic liquid containing different anions such as Br<sup>-</sup>, HSO<sub>4</sub><sup>-</sup>, CF<sub>3</sub>SO<sub>3</sub><sup>-</sup>, and BF<sub>4</sub><sup>-</sup> utilizing a solution casting technique. Besides, a nanocomposite membrane was prepared with the incorporation of di-cationic ionic liquid immobilized on SiO<sub>2</sub> nanoparticles (DH@ SiO<sub>2</sub>) in PBI. The findings indicated that all membranes have good oxidation stability in the Fenton test. The thermal stability of the prepared membranes shows no significant change with the incorporation of ionic liquids. Nanocomposite membrane with 2.5 wt% of DH@ SiO<sub>2</sub> exhibited lower degradation in the Fenton test and high conductivity of 78 mS/cm at 80 °C and 105 mS/cm at 120 °C.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101002"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073849","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}
Bandgap-tunable metal-halide perovskites are critical for high-efficiency perovskite/silicon tandem solar cells, yet the respective roles of A- and X-site alloying remain contentious. Here, a high-throughput density-functional-theory (DFT) workflow was deployed to screen 303 compositional configurations across four doping series — MAxFA1-xPbI3, MAxFA1-xPbBr3, FAPb(I1-xBrx)3, and MAPb(I1-xBrx)3. After ground-state energy filtering, every configuration was evaluated for bandgap, band alignment, tolerance factor,and formation energy. A-site doping in MAxFA1-xPbI3 and MAxFA1-xPbBr3 bracketing but never reaches the optimum top-cell bandgap target of ∼1.70 eV. In contrast, bandgap can be continuously tuned to 1.70 eV by progressive X-site Br incorporation, which induces a monotonic blue shift in absorption peak. FAPb(I0.5Br0.5)3 realizes this ideal bandgap together with superior absorbance, identifying it as the optimum composition in the FAPb(I1-xBrx)3 series. Likewise, MAPb(I0.75Br0.25)3 attains ∼1.70 eV with only 25 % Br, minimizing halide-segregation risk while preserving the same advantageous optical signatures, and is thus the most promising candidate in the MAPb(I1-xBrx)3. These quantitative structure–property relations provide a robust theoretical platform for the rational design of bandgap-engineered perovskite top cells in tandem photovoltaics.
{"title":"High-throughput screening of wide-bandgap perovskites for efficient perovskite/silicon tandem solar cells","authors":"Wenjing Lu, Yu Zhuang, Shurong Wang, Qiaogang Song, Youbo Dou, Qiuli Zhang, Hongwen Zhang, Shiyan Yang, Xihua Zhang, Yuan Wu, Xianfeng Jiang","doi":"10.1016/j.chphi.2026.101015","DOIUrl":"10.1016/j.chphi.2026.101015","url":null,"abstract":"<div><div>Bandgap-tunable metal-halide perovskites are critical for high-efficiency perovskite/silicon tandem solar cells, yet the respective roles of A- and X-site alloying remain contentious. Here, a high-throughput density-functional-theory (DFT) workflow was deployed to screen 303 compositional configurations across four doping series — MA<sub>x</sub>FA<sub>1-x</sub>PbI<sub>3</sub>, MA<sub>x</sub>FA<sub>1-x</sub>PbBr<sub>3</sub>, FAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>, and MAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>. After ground-state energy filtering, every configuration was evaluated for bandgap, band alignment, tolerance factor,and formation energy. A-site doping in MA<sub>x</sub>FA<sub>1-x</sub>PbI<sub>3</sub> and MA<sub>x</sub>FA<sub>1-x</sub>PbBr<sub>3</sub> bracketing but never reaches the optimum top-cell bandgap target of ∼1.70 eV. In contrast, bandgap can be continuously tuned to 1.70 eV by progressive X-site Br incorporation, which induces a monotonic blue shift in absorption peak. FAPb(I<sub>0.5</sub>Br<sub>0.5</sub>)<sub>3</sub> realizes this ideal bandgap together with superior absorbance, identifying it as the optimum composition in the FAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub> series. Likewise, MAPb(I<sub>0.75</sub>Br<sub>0.25</sub>)<sub>3</sub> attains ∼1.70 eV with only 25 % Br, minimizing halide-segregation risk while preserving the same advantageous optical signatures, and is thus the most promising candidate in the MAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>. These quantitative structure–property relations provide a robust theoretical platform for the rational design of bandgap-engineered perovskite top cells in tandem photovoltaics.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101015"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022565","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 treatment remains challenging, prompting innovative therapeutic strategies. In the study, network analysis was performed to evaluate the degree of interaction and to explore the synergistic potential for Olaparib, Hyaluronic Acid, and Graphene Quantum Dots. This was followed by molecular docking studies to assess the binding affinity and interaction of compounds with their target proteins. Finally, Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were conducted to pinpoint the biological processes and pathways that are most affected. A total of 910 breast cancer–related targets were identified from the GeneCards database, while 366 compound-associated targets were obtained from DIGEP-Pred, SuperPred, and SwissTargetPrediction databases. By overlapping these datasets, 90 common targets were identified, representing the potential intersection between disease-related and compound-related genes. Network pharmacology analysis revealed HA had the highest target interaction (degree = 31), followed by GQD (27) and Olaparib (18). These agents influenced key breast cancer targets (MAPK1, PIK3CA, AKT1, EGFR) and critical pathways like PI3K-Akt and MAPK signalling. Molecular docking showed strong binding affinities for GQD to EGFR and HA to Carbonic Anhydrase II. GO and KEGG analyses further highlighted the involvement of PI3K-Akt, MAPK, and JAK-STAT pathways in tumour progression and chemoresistance. Physicochemical characterization of the nanoformulation confirmed spherical morphology (173 nm particle size, PDI 0.28, zeta potential -30.5 mV). Cytotoxicity assays on MDA-MB-231 cells demonstrated the nanoformulation superior anticancer efficacy, reducing Olaparib's IC₅₀ from 512.07 µg/mL to 243.63 µg/mL.Network pharmacology provided crucial insights which highlighted potential synergies and targets in breast cancer by improving cellular uptake of nanoformulation. Importantly, the blank nanoparticles exhibited no significant toxicity, with an IC50 value 948.3 µg/mL.These findings underscore the promising nanocarrier-based system for enhancing Olaparib's therapeutic index, warranting further in vitro and in vivo validation for clinical translation.
乳腺癌的治疗仍然具有挑战性，促使创新的治疗策略。在这项研究中，进行了网络分析来评估相互作用的程度，并探索奥拉帕尼、透明质酸和石墨烯量子点的协同潜力。随后进行了分子对接研究，以评估化合物与其靶蛋白的结合亲和力和相互作用。最后，通过基因本体（Gene Ontology）和京都基因与基因组百科全书（Kyoto Encyclopedia of Genes and Genomes）途径富集分析，找出受影响最大的生物过程和途径。从GeneCards数据库中共鉴定出910个乳腺癌相关靶点，而从DIGEP-Pred、SuperPred和SwissTargetPrediction数据库中获得366个化合物相关靶点。通过重叠这些数据集，确定了90个共同靶点，代表了疾病相关基因和化合物相关基因之间的潜在交集。网络药理学分析显示，HA的靶相互作用度最高（31度），其次是GQD（27度）和Olaparib（18度）。这些药物影响乳腺癌的关键靶点（MAPK1、PIK3CA、AKT1、EGFR）和关键通路，如PI3K-Akt和MAPK信号传导。分子对接显示GQD与EGFR和HA与碳酸酐酶II具有较强的结合亲和力。GO和KEGG分析进一步强调了PI3K-Akt、MAPK和JAK-STAT通路在肿瘤进展和化疗耐药中的作用。物理化学表征证实了纳米配方的球形形貌（粒径173 nm， PDI 0.28， zeta电位-30.5 mV）。对MDA-MB-231细胞的细胞毒性试验表明，纳米配方具有优异的抗癌功效，将奥拉帕尼的IC₅0从512.07µg/mL降低到243.63µg/mL。网络药理学提供了重要的见解，强调了潜在的协同作用和靶点，通过改善纳米制剂的细胞摄取乳腺癌。重要的是，空白纳米颗粒没有明显的毒性，IC50值为948.3µg/mL。这些发现强调了基于纳米载体的系统有希望提高奥拉帕尼的治疗指数，需要进一步的体外和体内临床转化验证。
{"title":"Engineering a multi-component nanocarrier for Olaparib: A chemo-physical and network pharmacology approach","authors":"Pooja Rayanade , Archana Patil , Sachin Gudasi , Ravikiran Kanabargi , Deepa Mane","doi":"10.1016/j.chphi.2026.101020","DOIUrl":"10.1016/j.chphi.2026.101020","url":null,"abstract":"<div><div>Breast cancer treatment remains challenging, prompting innovative therapeutic strategies. In the study, network analysis was performed to evaluate the degree of interaction and to explore the synergistic potential for Olaparib, Hyaluronic Acid, and Graphene Quantum Dots. This was followed by molecular docking studies to assess the binding affinity and interaction of compounds with their target proteins. Finally, Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were conducted to pinpoint the biological processes and pathways that are most affected. A total of 910 breast cancer–related targets were identified from the GeneCards database, while 366 compound-associated targets were obtained from DIGEP-Pred, SuperPred, and SwissTargetPrediction databases. By overlapping these datasets, 90 common targets were identified, representing the potential intersection between disease-related and compound-related genes. Network pharmacology analysis revealed HA had the highest target interaction (degree = 31), followed by GQD (27) and Olaparib (18). These agents influenced key breast cancer targets (MAPK1, PIK3CA, AKT1, EGFR) and critical pathways like PI3K-Akt and MAPK signalling. Molecular docking showed strong binding affinities for GQD to EGFR and HA to Carbonic Anhydrase II. GO and KEGG analyses further highlighted the involvement of PI3K-Akt, MAPK, and JAK-STAT pathways in tumour progression and chemoresistance. Physicochemical characterization of the nanoformulation confirmed spherical morphology (173 nm particle size, PDI 0.28, zeta potential -30.5 mV). Cytotoxicity assays on MDA-MB-231 cells demonstrated the nanoformulation superior anticancer efficacy, reducing Olaparib's IC₅₀ from 512.07 µg/mL to 243.63 µg/mL.Network pharmacology provided crucial insights which highlighted potential synergies and targets in breast cancer by improving cellular uptake of nanoformulation. Importantly, the blank nanoparticles exhibited no significant toxicity, with an IC50 value 948.3 µg/mL.These findings underscore the promising nanocarrier-based system for enhancing Olaparib's therapeutic index, warranting further <em>in vitro</em> and <em>in vivo</em> validation for clinical translation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101020"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170312","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 : 2026-06-01Epub Date: 2025-11-27DOI: 10.1016/j.chphi.2025.100985
Jeya Preethi Selvam, Ponmurugan Ponnusamy
This study reports the mycosynthesis of Copper Oxide and Zinc Oxide nanoparticles using edible mushrooms -Agaricus bisporus and Pleurotus ostreatus and evaluates their physiochemical and biological properties. The biosynthesized nanoparticles were characterized using ultraviolet-visible spectroscopy, fourier-transform infrared spectroscopy, x-ray diffraction, scanning electron microscopy, energy dispersive x-ray analysis, Thermogravimetric analysis, Brunauer–Emmett–Teller (BET) analysis and x-ray photoelectron spectroscopy analysis. Antioxidant activity assessed by phosphomolybdenum, superoxide radical, 2,2 –diphenyl-1-picrylhydrazyl and ferric reducing assays showed that Pleurotus ostreatus-derived zinc oxide (91.40 ± 3.87 milligrams ascorbic acid equivalent per gram) nanoparticles exhibited higher antioxidant capacity. Superoxide radical scavenging was strongest in zinc oxide from Pleutrotus ostreatus (76.84 %) and copper oxide from the same source (65.32 %), while Agaricus bisporus mediated copper oxide displayed higher ferric reducing power (21.56 ± 1.04 micrograms per millilitre). Antimicrobial activity increased with concentration, with copper oxide and zinc oxide from Pleurotus ostreatus exhibiting maximum inhibition of approximately 48 % and 47 % at 200 microlitres. Anti-inflammatory activity revealed the highest inhibition for copper oxide from Pleurotus ostreatus (89.39 %), surpassing the standard (61.25 %). Cytotoxicity evaluation indicated a concentration-dependent inhibition, with copper oxide from Pleurotus ostreatus maintaining the strongest activity, decreasing from 89.22 % to 35.54 %. Overall, nanoparticles synthesized using Pleurotus ostreatus exhibited superior biological properties, highlighting the potential of mushroom-mediated green nanotechnology for biomedical applications.
{"title":"Green synthesis of CuO and ZnO nanoparticles from edible mushrooms: Characterization and evaluation of antioxidant, antimicrobial, anti-inflammatory and cytotoxicity activities","authors":"Jeya Preethi Selvam, Ponmurugan Ponnusamy","doi":"10.1016/j.chphi.2025.100985","DOIUrl":"10.1016/j.chphi.2025.100985","url":null,"abstract":"<div><div>This study reports the mycosynthesis of Copper Oxide and Zinc Oxide nanoparticles using edible mushrooms -<em>Agaricus bisporus</em> and <em>Pleurotus ostreatus</em> and evaluates their physiochemical and biological properties. The biosynthesized nanoparticles were characterized using ultraviolet-visible spectroscopy, fourier-transform infrared spectroscopy, x-ray diffraction, scanning electron microscopy, energy dispersive x-ray analysis, Thermogravimetric analysis, Brunauer–Emmett–Teller (BET) analysis and x-ray photoelectron spectroscopy analysis. Antioxidant activity assessed by phosphomolybdenum, superoxide radical, 2,2 –diphenyl-1-picrylhydrazyl and ferric reducing assays showed that <em>Pleurotus ostreatus</em>-derived zinc oxide (91.40 ± 3.87 milligrams ascorbic acid equivalent per gram) nanoparticles exhibited higher antioxidant capacity. Superoxide radical scavenging was strongest in zinc oxide from <em>Pleutrotus ostreatus</em> (76.84 %) and copper oxide from the same source (65.32 %), while <em>Agaricus bisporus</em> mediated copper oxide displayed higher ferric reducing power (21.56 ± 1.04 micrograms per millilitre). Antimicrobial activity increased with concentration, with copper oxide and zinc oxide from <em>Pleurotus ostreatus</em> exhibiting maximum inhibition of approximately 48 % and 47 % at 200 microlitres. Anti-inflammatory activity revealed the highest inhibition for copper oxide from <em>Pleurotus ostreatus</em> (89.39 %), surpassing the standard (61.25 %). Cytotoxicity evaluation indicated a concentration-dependent inhibition, with copper oxide from <em>Pleurotus ostreatus</em> maintaining the strongest activity, decreasing from 89.22 % to 35.54 %. Overall, nanoparticles synthesized using <em>Pleurotus ostreatus</em> exhibited superior biological properties, highlighting the potential of mushroom-mediated green nanotechnology for biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100985"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683937","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}
This study evaluates the corrosion inhibition performance of Rubia cordifolia extract on mild steel in a 3.5 % NaCl solution, with and without the addition of potassium iodide (SSKI oral solution). The extract contains active phytoconstituents such as alizarin, mollugin, naphthoquinone, ruberythric acid, saponins, and triterpenoids, which contribute to its anticorrosive behavior through adsorption on the steel surface. Potentiodynamic polarization (PDP) results revealed that both anodic and cathodic reactions were effectively suppressed, achieving maximum inhibition efficiencies of 88 % without KI and 95.2 % with KI at 400 mg/L concentration. Electrochemical impedance spectroscopy (EIS) confirmed this trend, showing an increase in charge transfer resistance (Rct) from 15.78 Ω·cm² (blank) to 139.21 Ω·cm² (without KI) and 260.03 Ω·cm² (with KI), indicating the formation of a compact and stable protective film. UV–Visible analysis further validated the adsorption of phytochemical components on the steel surface, as reflected by decreased absorbance after corrosion testing. These results demonstrate that Rubia cordifolia extract acts as an efficient, eco-friendly corrosion inhibitor for steel in saline environments, and its synergistic combination with KI enhances inhibition performance through improved film stability and surface coverage.
{"title":"Mixture of Rubia cordifolia and KI as an efficient corrosion inhibitor for steel in 3.5% NaCl: electrochemical and surface studies of steel","authors":"Anjali Sharma , Akhil Saxena , Jasdeep Kaur , Gottipati Venkata Rambabu , Rakesh C , A. Anitha Lakshmi , Ankit Sharma , Ashish Kumar , Rashi Tyagi","doi":"10.1016/j.chphi.2025.100983","DOIUrl":"10.1016/j.chphi.2025.100983","url":null,"abstract":"<div><div>This study evaluates the corrosion inhibition performance of Rubia cordifolia extract on mild steel in a 3.5 % NaCl solution, with and without the addition of potassium iodide (SSKI oral solution). The extract contains active phytoconstituents such as alizarin, mollugin, naphthoquinone, ruberythric acid, saponins, and triterpenoids, which contribute to its anticorrosive behavior through adsorption on the steel surface. Potentiodynamic polarization (PDP) results revealed that both anodic and cathodic reactions were effectively suppressed, achieving maximum inhibition efficiencies of 88 % without KI and 95.2 % with KI at 400 mg/L concentration. Electrochemical impedance spectroscopy (EIS) confirmed this trend, showing an increase in charge transfer resistance (Rct) from 15.78 Ω·cm² (blank) to 139.21 Ω·cm² (without KI) and 260.03 Ω·cm² (with KI), indicating the formation of a compact and stable protective film. UV–Visible analysis further validated the adsorption of phytochemical components on the steel surface, as reflected by decreased absorbance after corrosion testing. These results demonstrate that Rubia cordifolia extract acts as an efficient, eco-friendly corrosion inhibitor for steel in saline environments, and its synergistic combination with KI enhances inhibition performance through improved film stability and surface coverage.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100983"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683935","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}
Magnetoelectric multiferroic thin films are considered crucial for the development of next generation magnetic devices with low power consumption. This is due to the coexistence of ferroelectricity and ferromagnetism in the same phase, which enables its ability to control magnetization with the application of an electric field. Bismuth ferrite (BiFeO3) based materials are one such promising contender, offering numerous advantages. The fabrication of these materials in the form of thin films is quite challenging because the crystal structure, including the oxygen atom, is complex. The fabrication method plays a crucial role in regulating both the structure and the ferroelectric and ferromagnetic behavior of these thin films. In this study, we have fabricated BiFeO3 based thin films using pulsed DC reactive sputtering and compared their crystal structure, along with their magnetic and ferroelectric properties, with those of thin films fabricated using RF sputtering. Thin films fabricated using pulsed DC reactive sputtering reflect superior crystal structure as well as magnetic and insulating properties. The saturation magnetization in the case of pulsed DC reactive sputtering is found to be significantly higher (72 emu/cm³) than that of RF sputtering (48 emu/cm³). The leakage current has improved from 10–5 A to 10–7 A. Here, while fabricating high quality BiFeO3 based thin films using pulsed DC reactive sputtering, careful consideration must be given to the sputtering target. If an insulating target for RF sputtering is used in this pulsed DC reactive sputtering, not only does arc discharge occur frequently, but also the thin film composition differs significantly from the target composition. Therefore, the target must be conductive. We found that BiFeO3 based thin films fabricated using a specially designed target exhibit better conductivity, fewer arc discharges, and improved crystallinity of the thin film, resulting in a larger saturation magnetization and appreciable ferroelectric properties.
{"title":"Pulsed DC reactive sputtering using a conducting target: A strong method to produce high-quality BiFeO3-based multiferroic thin films","authors":"Swati Sucharita Das, Genta Egawa, Satoru Yoshimura","doi":"10.1016/j.chphi.2026.101004","DOIUrl":"10.1016/j.chphi.2026.101004","url":null,"abstract":"<div><div>Magnetoelectric multiferroic thin films are considered crucial for the development of next generation magnetic devices with low power consumption. This is due to the coexistence of ferroelectricity and ferromagnetism in the same phase, which enables its ability to control magnetization with the application of an electric field. Bismuth ferrite (BiFeO<sub>3</sub>) based materials are one such promising contender, offering numerous advantages. The fabrication of these materials in the form of thin films is quite challenging because the crystal structure, including the oxygen atom, is complex. The fabrication method plays a crucial role in regulating both the structure and the ferroelectric and ferromagnetic behavior of these thin films. In this study, we have fabricated BiFeO<sub>3</sub> based thin films using pulsed DC reactive sputtering and compared their crystal structure, along with their magnetic and ferroelectric properties, with those of thin films fabricated using RF sputtering. Thin films fabricated using pulsed DC reactive sputtering reflect superior crystal structure as well as magnetic and insulating properties. The saturation magnetization in the case of pulsed DC reactive sputtering is found to be significantly higher (72 emu/cm³) than that of RF sputtering (48 emu/cm³). The leakage current has improved from 10<sup>–5</sup> A to 10<sup>–7</sup> A. Here, while fabricating high quality BiFeO<sub>3</sub> based thin films using pulsed DC reactive sputtering, careful consideration must be given to the sputtering target. If an insulating target for RF sputtering is used in this pulsed DC reactive sputtering, not only does arc discharge occur frequently, but also the thin film composition differs significantly from the target composition. Therefore, the target must be conductive. We found that BiFeO<sub>3</sub> based thin films fabricated using a specially designed target exhibit better conductivity, fewer arc discharges, and improved crystallinity of the thin film, resulting in a larger saturation magnetization and appreciable ferroelectric properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101004"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973369","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 : 2026-06-01Epub Date: 2026-01-17DOI: 10.1016/j.chphi.2026.101013
Muhammad Perviaz , Shazia Nisar , Ali Zafar , Hafiza Saliha Warda , Awais Ali Aslam , Muhammad Shahid Nazir , Khayala Mammadova , Amjad Hussain , Ajmal Khan , Ahmed Al-Harrasi
Hepatocellular carcinoma (HCC), a leading cause of cancer-related mortality worldwide, driven by complex molecular alterations, including dysregulation of iron metabolism, oxidative stress, and redox imbalance, which promote tumor progression via iron-dependent oncogenic pathways. The conventional therapies for HCC face limitations including drug resistance and systemic toxicity, necessitating the development of novel multi-targeted therapeutic agents. In this context, the Fe (III)-salicylhydroxamic acid (Fe (III)-SHA) complex, synthesized through a simple aqueous-ethanol procedure, emerges as a promising redox-active compound with potential anticancer activity. This study investigates the redox kinetics of Fe (III)-SHA upon reduction by ascorbic acid and evaluates its therapeutic potential against key HCC-associated proteins: EGFR, BRAF, VEGFR3, and UFO, using computational drug discovery approaches. Kinetic profiling revealed a pH-dependent second-order reaction with a maximum rate constant (k₂) of 16.26 M⁻¹s⁻¹ at pH 5.0, indicating efficient redox reactivity under physiologically relevant conditions. Molecular docking studies demonstrated strong binding affinities, particularly with VEGFR3 (-7.6 kcal/mol), and stable interactions involving hydrogen bonding, hydrophobic forces, and metal coordination. Pharmacokinetic preclinical analysis confirmed favorable drug-like properties, including high solubility, gastrointestinal absorption, and a bioavailability score of 0.55. Collectively, these findings support the dual role of Fe (III)-SHA in modulating redox balance and targeting multiple oncogenic proteins, positioning it as a potential multi-target anticancer “drug candidate” for HCC treatment. While the current results are limited to redox kinetics and computational analyses, this work provides a strong rationale for further biological investigation and future in vitro and in vivo validation of Fe (III)-SHA as a drug candidate for HCC therapy.
{"title":"Fe(III)-Salicylhydroxamic acid complex as a potential therapeutic agent: Synthesis, Kinetic evaluation, and molecular targeting in hepatocellular carcinoma","authors":"Muhammad Perviaz , Shazia Nisar , Ali Zafar , Hafiza Saliha Warda , Awais Ali Aslam , Muhammad Shahid Nazir , Khayala Mammadova , Amjad Hussain , Ajmal Khan , Ahmed Al-Harrasi","doi":"10.1016/j.chphi.2026.101013","DOIUrl":"10.1016/j.chphi.2026.101013","url":null,"abstract":"<div><div>Hepatocellular carcinoma (HCC), a leading cause of cancer-related mortality worldwide, driven by complex molecular alterations, including dysregulation of iron metabolism, oxidative stress, and redox imbalance, which promote tumor progression via iron-dependent oncogenic pathways. The conventional therapies for HCC face limitations including drug resistance and systemic toxicity, necessitating the development of novel multi-targeted therapeutic agents. In this context, the Fe (III)-salicylhydroxamic acid (Fe (III)-SHA) complex, synthesized through a simple aqueous-ethanol procedure, emerges as a promising redox-active compound with potential anticancer activity. This study investigates the redox kinetics of Fe (III)-SHA upon reduction by ascorbic acid and evaluates its therapeutic potential against key HCC-associated proteins: EGFR, BRAF, VEGFR3, and UFO, using computational drug discovery approaches. Kinetic profiling revealed a pH-dependent second-order reaction with a maximum rate constant (k₂) of 16.26 M⁻¹s⁻¹ at pH 5.0, indicating efficient redox reactivity under physiologically relevant conditions. Molecular docking studies demonstrated strong binding affinities, particularly with VEGFR3 (-7.6 kcal/mol), and stable interactions involving hydrogen bonding, hydrophobic forces, and metal coordination. Pharmacokinetic preclinical analysis confirmed favorable drug-like properties, including high solubility, gastrointestinal absorption, and a bioavailability score of 0.55. Collectively, these findings support the dual role of Fe (III)-SHA in modulating redox balance and targeting multiple oncogenic proteins, positioning it as a potential multi-target anticancer “<em>drug candidate</em>” for HCC treatment. While the current results are limited to redox kinetics and computational analyses, this work provides a strong rationale for further biological investigation and future in vitro and in vivo validation of Fe (III)-SHA as a drug candidate for HCC therapy.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101013"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022567","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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