Future Journal of Pharmaceutical Sciences最新文献

{"title":"Molecular insights in potentiation of antibiotic activity by apple cider vinegar in diabetic wound pathogens","authors":"Syeda Mahanoor,&nbsp;Mohsin Ahmad Ghauri,&nbsp;Shakeel Ahmad,&nbsp;Rabia Mahmood,&nbsp;Muhammad Aqib Shabbir,&nbsp;Muhammad Adil Rasheed,&nbsp;Muhammad Ovais Omer","doi":"10.1186/s43094-025-00876-6","DOIUrl":"10.1186/s43094-025-00876-6","url":null,"abstract":"<div><h3>Background</h3><p>The prevalence of antibiotic resistance has become a critical global health concern. In particular, resistant strains of S<i>taphylococcus aureus (SA)</i> and <i>Pseudomonas aeruginosa (PA)</i> against commonly prescribed antibiotics for various infections are on the rise<i>.</i> These pathogens are frequently implicated in severe and complex infections, e.g., diabetic foot infections (DFI), posing a significant antimicrobial challenges during treatment. Frequently used food grade product, i.e., apple cider vinegar (ACV) carries promising antimicrobial potential. Therefore, the study designed to investigate the potential of ACV in combination with antibiotics to determine the effectiveness of the combination in overall pathogenic burden.</p><h3>Results</h3><p>Antimicrobial sensitivity was evaluated using disk diffusion and broth dilution techniques, revealing that at 2.5% acidity, ACV has prominent inhibitory potential against <i>SA</i> and <i>PA</i>. The fractional inhibitory concentration (FIC) index further confirmed synergistic interplay of ACV in combination with antibiotics. The results for minimum bactericidal concentration (MBC) showed when ACV is added to existing antibiotics the MBC value after checkerboard analysis method comes out to be, 128 µg/mL, 128 µg/mL, 64 µg/mL, and 64 µg/mL for amoxicillin, cefotaxime, imipenem, and vancomycin, respectively, against <i>SA</i> whereas concentration of 128 µg/mL, 256 µg/mL, 256 µg/mL, and 128 µg/mL MBC values for respective antibiotics against <i>PA</i>. Quantitative PCR analysis has demonstrated a substantial reduction in the expression of resistance-conferring genes when ACV was combined with antibiotics. Furthermore, molecular docking analysis showed ACV’s active constituents, such as acetic acid and chlorogenic acid, exhibited strong binding affinities against resistant conferring genes and subsequent proteins expression. These findings suggest that ACV may alter permeability of the outer membrane porin channels, thereby improving antibiotic penetration and augmented antimicrobial efficacy.</p><h3>Conclusion</h3><p>The study demonstrated that ACV not only improves antibiotic permeability within bacterial cell but also significantly augments bactericidal activity of these agents against resistant strains of <i>SA</i> and <i>PA</i>. The combination of various concentrations of ACV with antibiotics presents an innovative therapeutic strategy to combat current antimicrobial resistance, particularly in the treatment and management of complex DFI. These findings underscore the potential of integrating food grade products with conventional antibiotics to address the growing challenges of antibiotic resistance.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00876-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144929328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dapagliflozin effect on anemia outcomes in patients with diabetes and CKD","authors":"Ramy Ibrahim Elwaraky,&nbsp;Amira B. Kassem,&nbsp;Ahmed Fathi Elkeraie,&nbsp;Gamal Abdelhay Omran,&nbsp;Noha A. El‑Bassiouny","doi":"10.1186/s43094-025-00874-8","DOIUrl":"10.1186/s43094-025-00874-8","url":null,"abstract":"<div><h3>Background</h3><p>Anemia is a prevalent complication in patients with type 2 diabetes mellitus (T2DM) and chronic kidney disease (CKD), contributing to adverse clinical outcomes. Sodium-glucose cotransporter-2 inhibitors (SGLT2i), including dapagliflozin, have demonstrated cardiovascular and renal benefits, with emerging evidence suggesting their role in erythropoiesis and anemia correction.</p><h3>Methods</h3><p>This was a prospective cohort study, including patients with T2DM and CKD (stages 3–4). Patients were classified into dapagliflozin and control groups, with further stratification based on baseline anemia status. Outcomes included incident anemia, hemoglobin increase, anemia correction, development of iron deficiency anemia (IDA), and erythropoiesis-stimulating agent (ESA) therapy initiation over a 12-month follow-up.</p><h3>Results</h3><p>A total of 255 patients (dapagliflozin: n = 155; control: n = 100) were included, with baseline anemia present in 109 dapagliflozin-treated and 66 control patients. IDA development was higher in dapagliflozin-treated patients (36.7% vs. 18.2%, <i>p</i> = 0.005), occurring exclusively in patients with baseline anemia and more frequently among females. Among non-anemic patients, incident anemia was observed in 11.8% of controls but none in the dapagliflozin group. In anemic patients, a hemoglobin increase ≥ 1 g/dL was more frequent in the dapagliflozin group (66.7% vs. 14.3%, <i>p</i> &lt; 0.001), with a significantly shorter time to response (7.30 vs. 11.57 months, <i>p</i> &lt; 0.001). Anemia correction—defined as achieving hemoglobin ≥ 13.0 g/dL in males or ≥ 12.0 g/dL in females, with a ≥ 1 g/dL increase—was achieved in 53.6% of dapagliflozin-treated patients versus 4.8% of controls (<i>p</i> &lt; 0.001). These findings were consistent in the propensity score-matched cohort, reinforcing the robustness of the observed associations. ESA initiation was lower in the dapagliflozin group (7.3% vs. 24.2%, <i>p</i> = 0.002), with a longer time to therapy initiation.</p><h3>Conclusions</h3><p>Dapagliflozin was associated with significant improvements in hemoglobin levels and anemia correction in patients with T2DM and CKD. However, an increased risk of IDA, particularly in female patients, warrants careful monitoring. The protective effects of dapagliflozin against ESA initiation highlight its potential role in anemia management. However, due to the observational design, causality cannot be definitively inferred.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00874-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144929228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Natural organosulfur compound inhibits cervical cancer cell activity in-vitro and restrict their receptor–gene interactions via computational approach","authors":"Ali G. Alkhathami,&nbsp;Shoaib Shoaib,&nbsp;M. Yasmin Begum,&nbsp;Santosh Anand,&nbsp;Srikanth Jeyabalan,&nbsp;Mohammad N. Alomary,&nbsp;Mohammad Azam Ansari,&nbsp;Najmul Islam,&nbsp;Md. Imtaiyaz Hassan","doi":"10.1186/s43094-025-00868-6","DOIUrl":"10.1186/s43094-025-00868-6","url":null,"abstract":"<div><h3>Background</h3><p>Cervical cancer is the fourth most common cancer among women which remains a significant global health issue, primarily caused by HPV. Standard treatments include surgery, chemotherapy, radiotherapy, and combination of two. However, drug resistance and cancer recurrence are major issues, associated with the treatment failure of cervical cancer. <i>Brassica</i> and <i>Allium</i> vegetables are the rich sources of organosulfur compounds. Previously, natural organosulfur compounds have been evaluated for their antioxidant, anti-inflammatory, anti-proliferative, and apoptosis-inducing actions in different cancer cell lines.</p><h3>Results</h3><p>Interestingly, allicin substantially reduced cell viability and migration of cervical cancer cells in a dose-dependent manner. Allicin-treated HeLa cells showed an elevated production of cellular and mitochondrial reactive oxygen species, leading to apoptosis induction. Cellular and nuclear morphological changes clearly indicated that allicin induced apoptosis in cervical cancer cells by activation of caspases. Further, molecular docking studies revealed that allicin showed a high binding affinity to ERK, Snail1, and E-cadherin. Stability of allicin in connection to these protein molecules was evaluated using MD simulation by calculating RMSD, RMSF, RoG, and H-bond values.</p><h3>Conclusion</h3><p>Based on experimental evidences and bioinformatic analysis, our findings revealed in-vitro anti-proliferative effects of allicin against cervical cancer cells. However, further, in vivo studies are needed to prove its efficacy in different cancers.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00868-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144923252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular dynamics (MD) simulation-guided design and development of a cilostazol-CD-MOF inhaler and its in vitro evaluation in pulmonary fibrosis","authors":"Pranaya Misar,&nbsp;Kishor Otari","doi":"10.1186/s43094-025-00872-w","DOIUrl":"10.1186/s43094-025-00872-w","url":null,"abstract":"<div><h3>Objectives</h3><p>Cilostazol is a BCS class-II antiplatelet drug with a wide range of therapeutic actions, including anti-inflammatory, antioxidant, and antiapoptotic properties. Oral administration is associated with poor water solubility, limited absorption, and low bioavailability, which can be overcome by pulmonary administration. Despite of advancements, delivering poorly water-soluble drugs to the lungs with improved solubility, bioavailability, and stability and achieving excellent aerosolization continue to be substantial challenges.</p><h3>Methods</h3><p>In this study, cilostazol was formulated as a dry powder inhaler using cyclodextrin metal–organic framework (CD-MOF), i.e., CLZ-CD-MOF by vapor diffusion method. Molecular docking and molecular dynamic simulation confirmed the formation of a cilostazol nanocluster with CD-MOF and its thermodynamic stability.</p><h3>Results</h3><p>The free-energy estimation, hydrogen bond analysis, and the presence of CTAB confirmed the thermodynamic stability of cilostazol-CD-MOF with delta G of − 6.4 ± 2 kcal/mol. Compared with CLZ-I formulation, i.e., micronized cilostazol with a DPI InhaLac®500, the cubic-shaped CLZ-CD-MOFs showed excellent aerodynamic performance owing to porous structure and lower density. The solubility of cilostazol significantly increased over a period of 24 h with the CLZ-CD-MOFs. The dissolution study showed that cilostazol was released more rapidly from CLZ-CD-MOFs than from the CLZ-I formulation, i.e., over 90% release within 15 min. The entrapment efficiency of CLZ-CD-MOF was approximately 96.39%. The CLZ-CD-MOF-F3 showed an EC50 value of 32.70 µg /ml in the A549 cell line, suggesting its potential in acute lung injury and pulmonary fibrosis.</p><h3>Conclusion</h3><p>Therefore, γ-CD-MOF could be a safe and effective approach for delivering cilostazol to the lungs via dry powder inhalation.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00872-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144897055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Neuroprotective effects of Artemisia monosperma against LPS-induced neuroinflammation via TLR4 modulation and myeloperoxidase inhibition: metabolomic and molecular insights","authors":"Marwa Samir M. Donia,&nbsp;Ahmed M. Badawy,&nbsp;Nehal G. Qwaider,&nbsp;Mayada M. El-Ayouty,&nbsp;Esraa M. Mosalam,&nbsp;Mai El-Sayed Ghoneim,&nbsp;Alaa A. Bagalagel,&nbsp;Samar S. A. Murshid,&nbsp;Sameh S. Elhady,&nbsp;Safwat A. Ahmed","doi":"10.1186/s43094-025-00870-y","DOIUrl":"10.1186/s43094-025-00870-y","url":null,"abstract":"<div><h3>Background</h3><p>Neuroinflammation substantially contributes to the progression of several neurodegenerative illnesses primarily triggered by activated microglia and the release of proinflammatory mediators. <i>Artemisia monosperma</i>, a medicinal herb rich in bioactive compounds, has been studied for its antioxidant and anti-inflammatory effects. This study aims to evaluate the neuroprotective effectiveness of <i>A</i>. <i>monosperma</i> against LPS-induced neuroinflammation in Neuro 2a cells, while also detailing its metabolic profile and antioxidant properties.</p><h3>Methodology</h3><p>The neuroprotective potential of <i>A</i>. <i>monosperma</i> methanolic extract has been assessed against LPS-induced neuroinflammation in Neuro 2a mouse neuroblastoma cells line through tracing TLR4 signaling and its related proteins, together with determining inflammatory cytokines and oxidative stress biomarkers. The Folin–Ciocalteu and aluminum chloride techniques were used to measure the extract total phenolics and flavonoid contents, respectively. The triple-time-of-flight tandem mass spectrometry (LC/triple-Q-TOF–MS/MS) coupled with reversed phase high-performance liquid chromatography was used to examine the metabolic profile of the plant.</p><h3>Results</h3><p><i>Artemisia monosperma</i> contained total phenolic and flavonoid contents of 73.85 ± 4.55 μg GA E/mg and 22.38 ± 1.21 µg RE/mg, respectively. Significant antioxidant capacity (FRAP) was shown by <i>A. monosperma</i> extract (341.00 ± 6.34 μM eq/mg) in comparison with Trolox (6.57 ± 0.449 µg/mL). The radical-scavenging efficacy of DPPH (IC₅₀ values of 86.46 ± 2.77 µg/mL) was determined using Trolox as a standard drug. Analysis utilizing (LC-ESI-TOF–MS/MS) of <i>A. monosperma</i> extract revealed 48 hits, mostly polyphenols. <i>Artemisia monosperma</i> extract showed significant neuroprotective effect. This is accomplished by inhibiting TLR4, which reduces neuroinflammatory mediators and the oxidative stress caused by LPS in Neuro 2a mouse neuroblastoma cells. Molecular modeling study highlighted the bis-glycosidic flavones as the top-binding metabolites toward the human myeloperoxidase enzyme capable of competing with the enzyme natural substrate.</p><h3>Conclusion</h3><p>These results demonstrate that <i>A. monosperma</i> and/or its active components could be effective protective agents against neuroinflammatory disorders with potential molecular mechanistic activity toward the human myeloperoxidase enzyme, the key contributor to oxidative stress within inflammatory diseases including neurodegenerative conditions.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00870-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and biological evaluation of N-substituted indole chalcone derivatives as potent antitubercular agents","authors":"Shivam Joshi,&nbsp;Neha Kawathekar","doi":"10.1186/s43094-025-00861-z","DOIUrl":"10.1186/s43094-025-00861-z","url":null,"abstract":"<div><p>The in vitro antitubercular activity of a new family of N-substituted indole chalcone analogues against <i>Mycobacterium Tuberculosis H37Rv</i> has been synthesized and evaluated. The synthesis of N-substituted indole chalcone derivatives, namely, 1-(2-oxo-2-phenylethyl)-1H-indole-3-carbaldehyde (S3I1), 1-(2-oxo-2-(p-tolyl)ethyl)-1H-indole-3-carbaldehyde (S3I2), 1-(2-(4-nitrophenyl)-2-oxoethyl)-1H-indole-3-carbaldehyde (S3I3), and 1-(2-(4-methoxyphenyl)-2-oxoethyl)-1H-indole-3-carbaldehyde (S3I4)<b>,</b> was achieved by N-substitution of indole-3-carbaldehyde using potassium carbonate in DMSO. Subsequent condensation of these derivatives with various acetophenones led to the synthesis of the corresponding N-substituted indole chalcone derivatives. Notably, within this series of compounds, (E)-1-(4-hydroxyphenyl)-3-(1-(2-oxo-2-phenyl–ethyl)-1H-indol-3-yl)prop-2-en-1-one (S3R3) and (E)-1-(4-bromo-2-hydroxyphenyl)-3-(1-(2-oxo-2-phenyl–ethyl)-1H-indol-3-yl)prop-2-en-1-one (S3R8) exhibited remarkable antitubercular activity, demonstrating minimal inhibitory concentrations values of 06 and 07 µg/mL, respectively. Various spectroscopic methods were used to develop, synthesise, and characterize N-substituted indole chalcone. Hence, newly synthesized N-substituted indole chalcone derivatives act as a promising approach for the design of a new antitubercular moiety with strong antimicrobial agents.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00861-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144888068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Expression profiling of T cell and B cell activation genes and immunoglobulin G subclasses in Egyptian breast cancer patients","authors":"Yara Elsherif,&nbsp;Mona Rady,&nbsp;Hesham Abdelaziz,&nbsp;Mohamed El-Azizi","doi":"10.1186/s43094-025-00869-5","DOIUrl":"10.1186/s43094-025-00869-5","url":null,"abstract":"<div><p>The expression patterns of T and B cell activation genes, along with Immunoglobulin G (IgG) subclasses, offer key insights into breast cancer progression. This study examined expression changes in four breast cancer subtypes - Luminal B HER2+, Luminal B HER2−, Luminal-like, and Triple Negative Breast Cancer (TNBC) - compared to healthy controls. Serum IgG subclass concentrations were also evaluated across these subtypes. Using the RT² Profiler QPCR array, expression of 84 genes was assessed, revealing 39 upregulated and 7 downregulated genes in Luminal B HER2+, 33 and 11 in Luminal B HER2−, 47 and 15 in Luminal-like, and 36 and 12 in TNBC, respectively. Four genes involved in antibody production were commonly altered across all subtypes. CD27 (<i>P</i> = 0.0122) showed fold changes of 5.60, 87.39, 49.93, and 109.38, while CD28 (<i>P</i> = 0.0014) increased by 54.13, 15.54, 26.95, and 54.41-fold. CD40 (<i>P</i> = 0.0003) was upregulated with 31.88, 15.28, 23.82, and 19.25 folds across subtypes, as was IL7 (<i>P</i> = 0.0002), with 2.89, 2.84, 3.52 and 3.28-fold increase. Conversely, LAG3 (<i>P</i> = 0.0347) was consistently downregulated (fold changes: 0.01, 0.01, 0.04 and 0.45). Immune checkpoint analysis revealed significant upregulation of CD274 (<i>P</i> = 0.0045), CD47 (<i>P</i> = 0.0432), CD276 (<i>P</i> = 0.0310) and TLR9 (<i>P</i> = 0.0081), while LAG3 (<i>P</i> = 0.0347) were significantly downregulated. ELISA-based serum analysis showed significantly elevated IgG1 across all subtypes (<i>P</i> &lt; 0.007). IgG2 increased in Luminal B HER2− (<i>P</i> = 0.0007) and decreased in TNBC (<i>P</i> = 0.0004). IgG3 was reduced in Luminal B HER2+, Luminal-like, and TNBC (<i>P</i> &lt; 0.035), while IgG4 increased in Luminal B HER2+ and HER2− but decreased in TNBC. These findings highlight pronounced, subtype-specific adaptive and innate immune responses in breast cancer, reflecting the intricate landscape of immune modulation in tumorigenesis.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00869-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessing molecular docking tools: understanding drug discovery and design","authors":"Harendar Kumar Nivatya,&nbsp;Anjali Singh,&nbsp;Nitin Kumar,&nbsp; Sonam,&nbsp;Lovy Sharma,&nbsp;Vishal Singh,&nbsp;Raghav Mishra,&nbsp;Nishant Gaur,&nbsp;Arun Kumar Mishra","doi":"10.1186/s43094-025-00862-y","DOIUrl":"10.1186/s43094-025-00862-y","url":null,"abstract":"<div><h3>Background</h3><p>In this twenty-first century, artificial intelligence and computational-based studies, i.e., pharmaceutical biotechnology, are more important in every field, even in the field of drug discovery, design, and development, and they should be for managing time, cost, energy, and the environment, as well as chemical consumption in laboratories and research centers.</p><h3>Main Body of the Abstract</h3><p>The study of molecular docking with relative components like classifications, models, and different types of approaches and techniques involved, pose generation, scoring function advantages, disadvantages, and comparison with other types of docking tools to conduct the molecular docking with steps involved will be helpful to learn computer-aided drug design and artificial intelligence. The mechanism involved and the step-by-step procedure of molecular docking are well elaborated and understandable. The applications of molecular docking to finding new ligands and affinities, optimizing drug candidates, and understanding molecular interactions with different receptors like proteins and enzymes for the treatment of many diseases, viz. cancer, SARS-COVID, inflammation, gravis, glaucoma, Alzheimer’s disease, and bacterial infections, make it faster and cheaper than traditional screening. The almost or maximum molecular docking software, as applicable to the specialization in this study of drug discovery, design, and development, includes DOCK, GOLD, GLIDE, MOE, <i>Schrödinger,</i> FlexX, AutoDock, Hammerhead, AutoDock Vina, SwissDock, PyMol, MVD, BIOVIA, MEGADOCK, etc.</p><h3>Short Conclusion</h3><p>Overall, in the field of computational chemistry and pharmaceutical biotechnology, i.e., computational-aided drug design, molecular docking plays an important role in designing and developing a drug molecule to save time, cost, energy, and the environment. With its origins firmly rooted in the developments in computational chemistry and structural biology, molecular docking has evolved from a theoretical concept into an intricate and vital tool in contemporary drug discovery.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00862-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144861594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In vitro and in vivo studies of natural anti- acne treatments from pomegranate pericarp extract and essential oils of bitter orange, sweet marjoram, and tea tree","authors":"Dina O. Abozeid,&nbsp;Fathy M. Soliman,&nbsp;Ghada A. Fawzy,&nbsp;Nourtan F. Abdeltawab,&nbsp;Abdulaziz M. Al-mahallawi,&nbsp;Khloud A. F. Emam,&nbsp;Wagih H. Marcus,&nbsp;Marwa Y. Issa","doi":"10.1186/s43094-025-00863-x","DOIUrl":"10.1186/s43094-025-00863-x","url":null,"abstract":"<div><h3>Background</h3><p><i>Acne vulgaris</i> is a prevalent inflammatory skin disorder marked by excessive oil production (seborrhea), follicular hyperkeratinization, bacterial proliferation (notably <i>Cutibacterium acnes</i> and <i>Staphylococcus epidermidis</i>), and inflammatory responses. Current treatments, including antibiotics, are increasingly challenged by rising resistance and adverse effects, emphasizing the need for safer, natural alternatives. The purpose of this study was to evaluate the antibacterial and anti-acne properties of pomegranate pericarp extract (PPE) and essential oils (EOs) of bitter orange, sweet marjoram, and tea tree.</p><h3>Results</h3><p>The chemical compositions of PPE and EOs were confirmed using advanced mass spectrometry techniques. Bitter orange oil, sweet marjoram oil, and PPE demonstrated superior antibacterial activity, as evidenced by larger zones of inhibition compared to reference antibiotics (clindamycin, erythromycin, and vancomycin). The minimum inhibitory concentrations (MICs) against <i>C. acnes</i> were 0.21 mg/mL for bitter orange oil, 0.44 mg/mL for sweet marjoram oil and tea tree oil, and 1.95 mg/mL for PPE. Against <i>S. epidermidis</i>, the MICs were 0.10, 1.75, 13.90, and 1.95 mg/mL, respectively. Synergistic antibacterial activity was observed when combining PPE with either bitter orange or sweet marjoram oil against <i>C. acnes</i>. Hence, two formulations with bitter orange oil (1.65 mg/g) and PPE (1.95 mg/g) were developed: regular gel (BOP) and nano-cubosomal gel (nBOP). Similarly, sweet marjoram oil (3.50 mg/g) and PPE (3.90 mg/g) were combined to create regular gel (MP) and nano-cubosomal gel (nMP). These formulations were tested in a <i>C. acnes</i>-induced inflammatory acne animal model to simulate the complex microbial, immune, and inflammatory interactions of acne pathogenesis. All developed herbal formulations exhibited in vivo anti-acne activities, demonstrated by the restoration of the normal histology of the mice ear tissue and a significant reduction in bacterial load, inflammation percent, and the inflammatory markers relative to the untreated group. However, nBOP showed the highest anti-inflammatory efficacy, followed by BOP; the difference in inflammation inhibition per cent between them (8.2%) was insignificant, suggesting that the regular gel may offer a cost-effective alternative without significantly compromising efficacy.</p><h3>Conclusion</h3><p>The study highlights the potential of combining bitter orange oil and pomegranate pericarp extract in a regular gel as a safe, natural, and affordable alternative for acne treatment.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00863-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The recent advances in benzimidazole-based antimicrobials and antitubercular agents","authors":"Abdalrahman Tarek,&nbsp;Maiy Y. Jaballah,&nbsp;Eman Z. Elrazaz,&nbsp;Nermin Samir","doi":"10.1186/s43094-025-00867-7","DOIUrl":"10.1186/s43094-025-00867-7","url":null,"abstract":"<div><h3>Background</h3><p>Benzimidazole, a fused heterocyclic compound, has emerged as a privileged structure in medicinal chemistry due to its broad spectrum of biological activities, particularly in antimicrobial and antitubercular (anti-TB) applications. Its structural ingenuity allows for diverse substitutions at key positions, facilitating interactions with various biological targets such as bacterial enzymes and nucleic acids.</p><p>Main body.</p><p>Benzimidazole derivatives have demonstrated potent activity against a wide range of Gram-positive and Gram-negative bacteria, as well as against <i>Mycobacterium tuberculosis</i>, including drug-resistant strains. The pharmacophoric features of benzimidazole contribute to its ability to inhibit vital microbial processes, including cell wall synthesis, DNA replication, and energy metabolism. Structural optimization of benzimidazole scaffold has led to the development of several lead compounds with enhanced efficacy and pharmacokinetic profiles.</p><h3>Conclusion</h3><p>This review highlights the significance of benzimidazole as a privileged scaffold in the development of novel antimicrobial and anti-TB agents, emphasizing recent advances in structure–activity relationship (SAR) studies, and potential for future drug development.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00867-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}