BioimpactsPub Date : 2026-08-31eCollection Date: 2026-01-01DOI: 10.34172/bi.33406
Mohd Nazil Salleh, Henkie Isahwan Ahmad Mulyadi Lai, Mohd Aizat Zain, Vasudevan Ramachandran
{"title":"Nano formulations of quercetin for ocular delivery.","authors":"Mohd Nazil Salleh, Henkie Isahwan Ahmad Mulyadi Lai, Mohd Aizat Zain, Vasudevan Ramachandran","doi":"10.34172/bi.33406","DOIUrl":"https://doi.org/10.34172/bi.33406","url":null,"abstract":"<p><p>Quercetin (QUE), a bioactive flavonoid with potent antioxidant, anti‑inflammatory, and neuroprotective properties, has emerged as a promising therapeutic candidate for age‑related macular degeneration, diabetic retinopathy, cataracts, glaucoma, dry eye disease, and allergic conjunctivitis. Its therapeutic effects are primarily mediated through modulation of key molecular pathways, including direct scavenging of reactive oxygen species (ROS), activation of Nrf2‑dependent antioxidant responses, inhibition of NF‑κB and MAPK signaling, and downregulation of pro‑inflammatory cytokines and angiogenic mediators such as VEGF. However, effective ocular delivery of QUE remains challenging because anatomical and physiological barriers severely limit drug penetration and retention, and because QUE itself exhibits poor aqueous solubility, chemical instability, rapid clearance, and a narrow therapeutic window at the tissue level. Recent advances in nanotechnology‑based delivery systems including liposomes, solid lipid nanoparticles, nanostructured lipid carriers, nanoemulsions, micelles, and polymeric nanoparticles have shown considerable potential to enhance corneal and scleral permeability, prolong ocular residence time, improve QUE stability and bioavailability, and enable more controlled local exposure. This review critically evaluates recent progress in QUE‑loaded nanocarriers for ocular drug delivery, integrating mechanistic insights, formulation strategies, and preclinical and emerging clinical data, and discusses key challenges and opportunities for the safe and effective clinical translation of quercetin‑based ocular nanotherapeutics.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33406"},"PeriodicalIF":2.5,"publicationDate":"2026-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677600/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-08-23eCollection Date: 2026-01-01DOI: 10.34172/bi.31216
Seyedeh Zahra Mousavi, Pegah Kouhi, Vahid Esmaeili, Zeynab Rokhsattalab, Abdolreza Esmaeilzadeh, Navid Almadani, Bahram Mohammad Soltani, Mehdi Totonchi
{"title":"Identifying a <i>CATSPERB</i> Variants in unexplained male infertility through familial exome sequencing.","authors":"Seyedeh Zahra Mousavi, Pegah Kouhi, Vahid Esmaeili, Zeynab Rokhsattalab, Abdolreza Esmaeilzadeh, Navid Almadani, Bahram Mohammad Soltani, Mehdi Totonchi","doi":"10.34172/bi.31216","DOIUrl":"https://doi.org/10.34172/bi.31216","url":null,"abstract":"<p><strong>Introduction: </strong>Unexplained male infertility (UMI) refers to a situation where no underlying cause of male infertility is defined during investigations of the couple.</p><p><strong>Methods: </strong>Whole exome sequencing (WES) was performed to identify variants associated with UMI in a consanguineous Iranian family.</p><p><strong>Results: </strong>WES revealed a rare homozygous missense variant (chr14:g.92088086C>T; NM_024764.4:c.2126G>A; p.Arg709Gln) located in the extracellular region of CATSPERB in three affected siblings. This mutation resulted in the substitution of arginine 709 (R) with glutamine (Q) and co-segregated with the phenotype in other available family members. The kinematic parameters of sperm motility indicated abnormal hyperactivated movement. In-silico protein stability analysis suggests that the Arg709Gln (R709Q) alteration reduces the stability of the CATSPERB protein, potentially compromising causing defects in the overall stability of the CatSper complex.</p><p><strong>Conclusion: </strong>Our findings provide initial evidence supporting the involvement of <i>CATSPERB</i> variants in UMI. This is the first reported genetic variant within the <i>CATSPERB</i> gene associated with UMI.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"31216"},"PeriodicalIF":2.5,"publicationDate":"2026-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677337/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-08-19eCollection Date: 2026-01-01DOI: 10.34172/bi.33272
Ali Hamad Abd Kelkawi, Seyede Mahtab Kamrani Mousavi, Akbar Hasanzadeh, Sara Saeedi, Behjat Kheiri Yeganeh Azar, Babak Kamali, Seyyed Emad Hooshmand, Mohadese Rastgoo Korande, Michael R Hamblin, Jawdat N Gaaib, Mahdi Karimi
{"title":"Saponin conjugation improves p-CRISPR delivery by polyethylenimine modified carbon dots.","authors":"Ali Hamad Abd Kelkawi, Seyede Mahtab Kamrani Mousavi, Akbar Hasanzadeh, Sara Saeedi, Behjat Kheiri Yeganeh Azar, Babak Kamali, Seyyed Emad Hooshmand, Mohadese Rastgoo Korande, Michael R Hamblin, Jawdat N Gaaib, Mahdi Karimi","doi":"10.34172/bi.33272","DOIUrl":"https://doi.org/10.34172/bi.33272","url":null,"abstract":"<p><strong>Introduction: </strong>Non-toxic and efficient delivery platforms are important for gene editing applications. In this report, the preparation of saponin-conjugated low molecular weight polyethyleneimine (PEI<sub>1.8kDa</sub>) modified carbon dots (CD-PEI-Sap) is described.</p><p><strong>Methods: </strong>Polyethyleneimine modified carbon dots (CD-PEI<sub>1.8kDa</sub>), were synthesized by one-step microwave-mediated pyrolysis of citric acid (CA) and PEI<sub>1.8kDa</sub> to produce non-toxic fluorescent particles. When saponin was added at this stage followed by microwave treatment a completely clear solution of CD-PEI-Sap was produced.</p><p><strong>Results: </strong>These 80 nm nanoparticle vectors not only transfected green fluorescent protein plasmid (p-GFP) (3 kb) with 60% expression in human embryonic kidney (HEK 293T) cells, and>60% in hard to transfect human breast adenocarcinoma cells (MCF7), but could also transfect a large clustered regularly interspaced short palindromic repeat plasmid (p-CRISPR) with 5-fold higher efficiency (50%) than the gold standard reagent, branched PEI MWt 25 kDa (PEI<sub>25kDa</sub>). Moreover, the CD-PEI-Sap system produced good transfection with a low concentration of p-CRISPR and in the presence of 30% fetal bovine serum (FBS).</p><p><strong>Conclusion: </strong>This system demonstrated efficient transfection and serum resistance, making it a promising tool for future gene editing research.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33272"},"PeriodicalIF":2.5,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677597/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Hydrogel-based smart bioinks for 3D bioprinting: design strategies and applications in brain tissue engineering and tumor microenvironment modelling.","authors":"Chintan Aundhia, Jagruti Desai, Swayamprakash Patel, Chitrali Talele, Bhupendra G Prajapati","doi":"10.34172/bi.33650","DOIUrl":"https://doi.org/10.34172/bi.33650","url":null,"abstract":"<p><p>Smart bioinks based on hydrogel have emerged a revolutionary platform in three-dimensional bioprinting that facilitates the development of biomimetic tissue constructs with a higher level of structural and biological precision. These advanced bioinks exhibit dynamic responsiveness to physicochemical and biological stimuli, allowing precise modulation of cell matrix interactions and microenvironmental conditions. The rational design of smart bioinks has achieved considerable advances in recent years by means of controlled optimization of rheological properties, crosslinking processes, and incorporation of bioactive agents. This review gives an in-depth account of hydrogel-based smart bioinks, their design principles, physicochemical and biological properties, and printability aspects. Their use in brain tissue engineering and tumor microenvironment modelling is of special interest as their capability to replicate complex cellular structures, biochemical gradients and dynamic signalling plays a critical role. Additionally, latest trends such as recent developments in nanocomposite bioinks, co-culture, and AI-assisted bio fabrication are also discussed. Although significant advances have been made, vascularization issues, long-term functionality, and scalability issues continue to pose major barriers to clinical translation. Altogether, hydrogel-based smart bioinks may be viewed as a promising approach to the development of tissue engineering, disease modelling, and precision medicine applications.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33650"},"PeriodicalIF":2.5,"publicationDate":"2026-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677598/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-08-16eCollection Date: 2026-01-01DOI: 10.34172/bi.33056
Qamar Abuhassan, Ahmed Aldulaimi, O S Waleed, Subbulakshmi Ganesan, V Kavitha, Laxmidhar Maharana, Renu Sharma, Mutabar Latipova, Nazira Madatova, Doniyor Jumanazarov, Aseel Smerat
{"title":"RNA vaccines in motion: A multidisciplinary exploration of design, delivery, and deployment.","authors":"Qamar Abuhassan, Ahmed Aldulaimi, O S Waleed, Subbulakshmi Ganesan, V Kavitha, Laxmidhar Maharana, Renu Sharma, Mutabar Latipova, Nazira Madatova, Doniyor Jumanazarov, Aseel Smerat","doi":"10.34172/bi.33056","DOIUrl":"https://doi.org/10.34172/bi.33056","url":null,"abstract":"<p><p>RNA vaccines represent a major advance in prophylactic and therapeutic vaccinology, largely due to the success of nucleoside-modified mRNA vaccines encapsulated in lipid nanoparticles (LNPs) during the COVID-19 pandemic. These platforms build on long-standing progress in RNA chemistry, immunology, and nanotechnology. This review concentrates primarily on molecular design (codon/sequence optimization, chemical modifications, and data-driven antigen selection) and delivery optimization (LNPs and emerging alternatives like virus-like particles, extracellular vesicles, and ligand-targeted systems). Clinical progress is highlighted through examples from oncology, including personalized neoantigen approaches, combination therapies, and immunopeptidomics-guided validation, as well as early preclinical work on tolerance induction and localized protein replacement. Overall, continued refinement of RNA sequence engineering and delivery systems positions these platforms as flexible tools for rapid-response vaccination and therapy, especially where fast antigen adaptation and scalable production are required.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33056"},"PeriodicalIF":2.5,"publicationDate":"2026-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677338/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149224933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-08-16eCollection Date: 2026-01-01DOI: 10.34172/bi.33535
Jennifer Carolina Flores Iglesias, Luis Fernando Méndez López
{"title":"Efficacy of nutraceuticals as adjunctive therapies in autoimmune diseases: A systematic review of clinical trials.","authors":"Jennifer Carolina Flores Iglesias, Luis Fernando Méndez López","doi":"10.34172/bi.33535","DOIUrl":"https://doi.org/10.34172/bi.33535","url":null,"abstract":"<p><strong>Introduction: </strong>Autoimmune diseases are characterized by a dysregulation of the immune system, resulting in chronic inflammation and tissue damage. Although immunosuppressive therapies have advanced, their limited efficacy and the adverse effects associated with long-term use restrict their clinical utility, highlighting the need for alternative treatments. This study aimed to synthesize current evidence on the efficacy of nutraceutical interventions for these disorders.</p><p><strong>Methods: </strong>A comprehensive search was conducted on PubMed, Embase, and ClinicalTrials.gov to identify studies published between 2010 and 2025 evaluating nutraceutical supplementation in patients with autoimmune diseases. Study selection and data extraction were performed according to predefined inclusion criteria.</p><p><strong>Results: </strong>Thirty clinical trials involved 2,107 participants with rheumatoid arthritis, psoriasis, multiple sclerosis, systemic lupus erythematosus, or Hashimoto's thyroiditis. Interventions included polyphenols, vitamins, minerals, omega-3 fatty acids, and probiotics, administered over 4 to 48 weeks, with sample sizes ranging from 24 to 351 participants. The studies demonstrated anti-inflammatory and immunoregulatory effects, as well as improvements in disease activity and clinical symptoms following supplementation with curcumin, probiotics, vitamin D, omega-3 fatty acids, baicalin, resveratrol, and quercetin. Additionally, reductions in autoantibody levels were observed after supplementation with curcumin, selenium, and genistein.</p><p><strong>Conclusion: </strong>The available evidence suggests that these nutraceuticals are emerging as candidates with therapeutic potential for integration as adjunctive therapies in the management of autoimmune diseases.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33535"},"PeriodicalIF":2.5,"publicationDate":"2026-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677601/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-08-09eCollection Date: 2026-01-01DOI: 10.34172/bi.33703
Bhupendra G Prajapati, Omar Awad Alsaidan, Sami I Alzarea, Kiran Dudhat, Chandrakantsing V Pardeshi, Namdev Dhas, Himanshu Paliwal, Biswajit Basu, Suhaskumar Patel, Dignesh Khunt
{"title":"Ethosomal drug delivery systems for skin cancer: Mechanistic insights, formulation strategies, and translational challenges.","authors":"Bhupendra G Prajapati, Omar Awad Alsaidan, Sami I Alzarea, Kiran Dudhat, Chandrakantsing V Pardeshi, Namdev Dhas, Himanshu Paliwal, Biswajit Basu, Suhaskumar Patel, Dignesh Khunt","doi":"10.34172/bi.33703","DOIUrl":"https://doi.org/10.34172/bi.33703","url":null,"abstract":"<p><strong>Introduction: </strong>Skin cancer is one of the most prevalent malignancies worldwide, with incidence increasing by approximately 2-3% annually due to prolonged ultraviolet radiation exposure, genetic predisposition, and an ageing population. Conventional treatments, including oral, injectable, and topical therapies, are often limited by poor skin permeability, first-pass metabolism, systemic toxicity, and inadequate tumor targeting.</p><p><strong>Methods: </strong>This review systematically examines ethosomal drug delivery systems, focusing on their composition, mechanism of skin permeation, and formulation strategies. Key aspects such as phospholipid composition, ethanol concentration (20-45% w/w), preparation techniques, and interaction with tumor-altered skin barriers are critically analyzed.</p><p><strong>Results: </strong>Ethosomes, as deformable lipid vesicles, enhance transdermal drug delivery by fluidizing stratum corneum lipid lamellae, enabling deeper dermal penetration. Studies demonstrate improved drug localization, controlled release, and enhanced therapeutic efficacy in various skin cancers, including melanoma, basal cell carcinoma, and squamous cell carcinoma. Applications in chemotherapy, photodynamic therapy, and immunotherapy show promising preclinical outcomes.</p><p><strong>Conclusion: </strong>Despite significant advancements and encouraging preclinical results, challenges such as formulation stability, scalability, regulatory considerations, and long-term safety must be addressed before ethosomal systems can achieve successful clinical translation in skin cancer therapy.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33703"},"PeriodicalIF":2.5,"publicationDate":"2026-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677604/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-08-09eCollection Date: 2026-01-01DOI: 10.34172/bi.33400
Prajakta Kirankumar Kavathekar, Pravin K Pawar
{"title":"Recent advances in SLN and NLC-based lipid nanoparticles for cosmetic, dermal, and transdermal drug delivery: A comprehensive review.","authors":"Prajakta Kirankumar Kavathekar, Pravin K Pawar","doi":"10.34172/bi.33400","DOIUrl":"https://doi.org/10.34172/bi.33400","url":null,"abstract":"<p><p>Recent advances in nanotechnology have positioned solid lipid nanoparticles (SLNs) and nanostructured lipid carriers (NLCs) as promising platforms for dermal and transdermal drug delivery. This review critically highlights emerging breakthroughs that go beyond the conventional advantages of lipid nanoparticles. SLNs, composed of physiologically compatible solid lipids, provide improved drug stability and controlled release; however, their clinical utility is often constrained by limited drug loading, drug expulsion during storage, and highly ordered crystalline structures. To overcome these drawbacks, second-generation NLCs incorporate both solid and liquid lipids, creating an imperfect lipid matrix that significantly enhances loading capacity, minimizes drug leakage, and enables tunable release kinetics. Recent formulation innovations including precision high-pressure homogenization, microfluidic-assisted production, and optimized hot/cold homogenization approaches have enabled tighter particle size control, improved batch reproducibility, and better long-term stability. In parallel, surface engineering strategies such as ligand functionalization, polymer coating, and incorporation of natural bioactives have demonstrated enhanced skin targeting, deeper stratum corneum penetration, and prolonged dermal retention. Notably, recent preclinical and translational studies report improved therapeutic outcomes in acne, psoriasis, fungal infections, inflammatory disorders, wound healing, hyperpigmentation, and melanoma-related skin conditions when compared with conventional topical systems. Despite these advances, important translational gaps remain, including large-scale manufacturing challenges, regulatory uncertainties, and limited clinical validation. By integrating recent technological breakthroughs with application-focused evidence, this review provides a forward-looking perspective on the evolving role of SLNs and NLCs as next-generation lipid nanocarriers for dermatological therapy and advanced skin care.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33400"},"PeriodicalIF":2.5,"publicationDate":"2026-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677599/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149224923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-07-22eCollection Date: 2026-01-01DOI: 10.34172/bi.33600
Nina Zhou, Sai Chen
{"title":"Role of four new blood coagulation tests in cancer stem cell-mediated tumor-related venous thromboembolism.","authors":"Nina Zhou, Sai Chen","doi":"10.34172/bi.33600","DOIUrl":"https://doi.org/10.34172/bi.33600","url":null,"abstract":"<p><p>Patients with cancer often have a marked hypercoagulable state, which significantly raises the risk of thrombosis. Recent studies have shown that cancer stem cells (CSCs) play a crucial role in creating this prothrombotic environment by influencing the coagulation cascade and triggering thromboinflammation. This review comprehensively examines the role of four novel blood coagulation tests - thrombomodulin (TM), thrombin-antithrombin complex (TAT), plasmin-α2-antiplasmin complex (PIC), and tissue-type plasminogen activator-inhibitor 1 complex (t-PAIC) - in the context of cancer stem cell-mediated tumor-related venous thromboembolism (VTE). These markers offer distinct advantages over traditional coagulation assays for dynamic monitoring of coagulation and fibrinolysis in cancer-associated VTE, providing a more nuanced assessment of patient status. We elucidate the predictive, diagnostic, and risk-assessment value of this \"four-item test,\" exploring its potential to identify patients at high risk of VTE and to monitor treatment efficacy. Furthermore, we delve into the underlying pathophysiological links connecting CSC activity, cancer-associated thrombosis (CAT), thromboinflammation, and the formation of neutrophil extracellular traps (NETs), suggesting that these biomarkers may offer valuable insights into the mechanisms driving thrombosis in cancer.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"33600"},"PeriodicalIF":2.5,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13677602/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149224873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BioimpactsPub Date : 2026-07-22eCollection Date: 2026-01-01DOI: 10.34172/bi.32900
Lhoucine Naanaai, Marwa Alaqarbeh, Abdellah El Aissouq, Hicham Zaitan, Mohammed Bouachrine, Fouad Khalil
{"title":"An integrative computational strategy for antidiabetic drug discovery: From QSAR modeling to retrosynthesis.","authors":"Lhoucine Naanaai, Marwa Alaqarbeh, Abdellah El Aissouq, Hicham Zaitan, Mohammed Bouachrine, Fouad Khalil","doi":"10.34172/bi.32900","DOIUrl":"10.34172/bi.32900","url":null,"abstract":"<p><strong>Introduction: </strong>The α-amylase enzyme plays a critical role in the digestion of complex carbohydrates. Inhibiting this enzyme offers a promising strategy for improving glucose regulation in diabetic patients.</p><p><strong>Methods: </strong>In this study, a comprehensive computational approach, combining 3D-QSAR modeling, ADMET profiling, molecular docking, molecular dynamics, ligand transport analysis, and retrosynthesis, was used to identify novel ligands with potent inhibitory activity against various indenoquinoxaline-phenylacrylohydrazide hybrids.</p><p><strong>Results: </strong>The optimal 3D-QSAR model, developed using partial least squares (PLS) and Comparative Molecular Similarity Indices Analysis (CoMSIA), demonstrated strong correlation and predictive power (Q<sup>2</sup>=0.541, R<sup>2</sup>=0.973, SEE=0.076). ADMET analysis showed that the designed ligands possess acceptable pharmacokinetic and toxicological profiles, supporting their potential for further drug development. Molecular docking revealed that the designed ligands effectively interacted with the active site of α-amylase (PDB ID: 7TAA). Furthermore, molecular dynamics simulations (100 ns) and MM-PBSA free energy calculations confirmed the stability of ligand-enzyme complexes. Ligand transport was further examined using the CaverDock program, tracking the movement of molecules from the enzyme's active site to its surface. Finally, retrosynthetic analysis was performed to propose feasible synthesis routes for the most active compound.</p><p><strong>Conclusion: </strong>Overall, the findings highlight a promising lead compound for further in vitro and in vivo investigations targeting α-amylase inhibition.</p>","PeriodicalId":48614,"journal":{"name":"Bioimpacts","volume":"16 ","pages":"32900"},"PeriodicalIF":2.5,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13523973/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148851289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}