Biopolymers最新文献_第2页

Fabrication of Bio-Based Composite Materials for Antimicrobial Cotton Fabric With Microbial Anti-Adhesive Activity. 制造具有微生物抗粘活性的抗菌棉织物生物基复合材料。

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-10-22 DOI: 10.1002/bip.23635

Md Ibrahim H Mondal, Firoz Ahmed, Md Hasinur Rahman

{"title":"Fabrication of Bio-Based Composite Materials for Antimicrobial Cotton Fabric With Microbial Anti-Adhesive Activity.","authors":"Md Ibrahim H Mondal, Firoz Ahmed, Md Hasinur Rahman","doi":"10.1002/bip.23635","DOIUrl":"10.1002/bip.23635","url":null,"abstract":"The development of multifunctional cotton fabrics that are stain-resistant, antimicrobial, and easy to clean has sparked scientific interest as well as practical usefulness, owing to its medical and healthcare applications. The purpose of this study was to fabricate self-cleaning and antimicrobial cotton for final use by soaking the cotton fabric in nonfluorinated hybrid formulations based on quaternary chitosan-silane using the sol-gel process. The fluorine-free cotton fabric demonstrated high self-cleaning behavior and outstanding bacterial killing efficacy against E. coli and S. aureus bacteria, without altering the desired textile properties of cotton fabric. Remarkably, cotton textiles using the hybrid formulations HTACC-VTES (N-(2-hydroxy)propyl-3-trimethylammonium chitosan chloride-vinyltriethoxy silane) and TMCC-VTES (N, N, N-trimethyl chitosan chloride-vinyltriethoxy silane) demonstrated promising water contact angles of 147° and 142° respectively, indicating a move toward superhydrophobicity. In FTIR spectra, both treated cotton textiles had an absorption peak at 1208 cm-1 (SiOC bending), indicating a stronger interaction between silane binding agents and the cotton substrate. The treated cotton fabric with desirable features retains its stability and endurance after 12 cycles of washing for antibacterial tests and 15 cycles for wettability tests. The manufactured cotton fabric has several potential applications, such as in personal hygiene items and medical applications.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":" ","pages":"e23635"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142457107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An Updated Review Summarizing the Anticancer Potential of Poly(Lactic-co-Glycolic Acid) (PLGA) Based Curcumin, Epigallocatechin Gallate, and Resveratrol Nanocarriers. 最新综述：基于聚乳酸-乙醇酸（PLGA）的姜黄素、表没食子儿茶素没食子酸酯和白藜芦醇纳米载体的抗癌潜力。

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-10-17 DOI: 10.1002/bip.23637

Pratibha Pandey, Meenakshi Verma, Sorabh Lakhanpal, Shivam Pandey, M Ravi Kumar, Mahakshit Bhat, Shilpa Sharma, Mir Waqas Alam, Fahad Khan

{"title":"An Updated Review Summarizing the Anticancer Potential of Poly(Lactic-co-Glycolic Acid) (PLGA) Based Curcumin, Epigallocatechin Gallate, and Resveratrol Nanocarriers.","authors":"Pratibha Pandey, Meenakshi Verma, Sorabh Lakhanpal, Shivam Pandey, M Ravi Kumar, Mahakshit Bhat, Shilpa Sharma, Mir Waqas Alam, Fahad Khan","doi":"10.1002/bip.23637","DOIUrl":"10.1002/bip.23637","url":null,"abstract":"The utilization of nanoformulations derived from natural products for the treatment of many human diseases, including cancer, is a rapidly developing field. Conventional therapies used for cancer treatment have limited efficacy and a greater number of adverse effects. Hence, it is imperative to develop innovative anticancer drugs with superior effectiveness. Among the diverse array of natural anticancer compounds, resveratrol, curcumin, and epigallocatechin gallate (EGCG) have gained considerable attention in recent years. Despite their strong anticancer properties, medicinally significant phytochemicals such as resveratrol, curcumin, and EGCG have certain disadvantages, such as limited solubility in water, stability, and bioavailability problems. Encapsulating these phytochemicals in poly(lactic-co-glycolic acid) (PLGA), a polymer that is nontoxic, biodegradable, and biocompatible, is an effective method for delivering medication to the tumor location. In addition, PLGA nanoparticles can be modified with targeting molecules to specifically target cancer cells, thereby improving the effectiveness of phytochemicals in fighting tumors. Combining plant-based medicine (phytotherapy) with nanotechnology in a clinical environment has the potential to enhance the effectiveness of drugs and improve the overall health outcomes of patients. Therefore, it is crucial to have a comprehensive understanding of the different aspects and recent advancements in using PLGA-based nanocarriers for delivering anticancer phytochemicals. This review addresses the most recent advancements in PLGA-based delivery systems for resveratrol, EGCG, and curcumin, emphasizing the possibility of resolving issues related to the therapeutic efficacy and bioavailability of these compounds.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":" ","pages":"e23637"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142457106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

3D-Printed Gelatin-Based Scaffold Crosslinked by Genipin: Evaluation of Mechanical Properties and Biological Effect. 由吉尼平交联的三维打印明胶基支架：机械性能和生物效应评估

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-11-11 DOI: 10.1002/bip.23639

Marija Jovanović, Miloš Petrović, Dušica Stojanović, Nataša Radulović, Danijel Pantelić, Ivana Stajčić, Petar Uskoković

{"title":"3D-Printed Gelatin-Based Scaffold Crosslinked by Genipin: Evaluation of Mechanical Properties and Biological Effect.","authors":"Marija Jovanović, Miloš Petrović, Dušica Stojanović, Nataša Radulović, Danijel Pantelić, Ivana Stajčić, Petar Uskoković","doi":"10.1002/bip.23639","DOIUrl":"10.1002/bip.23639","url":null,"abstract":"In this study, scaffolds based on natural polymer gelatin A, blended with polyvinylpyrrolidone were crosslinked by genipin (0.5 and 1 wt%), in order to investigate their mechanical performance and potential for biomedical application. Semi-solid extrusion (SSE) 3D printing technique was used, enabling in situ crosslinking of the blend during processing. Swelling test showed that the swelling ratio reduces with higher concentration of genipin due to an increased crosslinking. The FTIR analysis confirmed the crosslinking of scaffolds by genipin. DSC analysis and mechanical testing have shown improved thermal and mechanical properties. Morphological analysis of scaffolds by FESEM showed increased toughening of the material with the crosslinking. Tensile strength and microhardness showed a significant rise in scaffolds with the increase in genipin content, which was up to 93.8% and 125.3%, respectively. These findings were in accordance with morphological features present in samples. The biological effect of the scaffold matrix system was evaluated by qualitative and quantitative cytotoxicity assessment in vitro, demonstrating the absence of cytotoxicity in tested preparations in a direct test. The cytotoxicity index based on the metabolic activity of cells in an indirect test showed up to 20% reduction of viability compared with the control, confirming the absence of cytotoxicity, which was additionally verified by propidium iodine staining of the cells exposed to scaffolds. The presented gelatin-based crosslinked scaffolds obtained by 3D printing represent good candidates for biomedical application and future research that includes further in vitro and in vivo analysis.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":" ","pages":"e23639"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142614151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tailoring Gelatin Films: Functionality, Stability, and Beyond Biodegradability.

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-12-16 DOI: 10.1002/bip.23645

Nikita Bhardwaj, Mohd Tashfeen Ashraf, Jaya Maitra

引用次数: 0

Effects of Silicon Concentration and Synthesis Duration on Lignin Structure: A Spectroscopic and Microscopic Study.

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-11-30 DOI: 10.1002/bip.23640

Daniela Djikanović, Jelena Jovanović, Aleksandar Kalauzi, Jelena Dragišić Maksimović, Ksenija Radotić

{"title":"Effects of Silicon Concentration and Synthesis Duration on Lignin Structure: A Spectroscopic and Microscopic Study.","authors":"Daniela Djikanović, Jelena Jovanović, Aleksandar Kalauzi, Jelena Dragišić Maksimović, Ksenija Radotić","doi":"10.1002/bip.23640","DOIUrl":"10.1002/bip.23640","url":null,"abstract":"Silicon (Si) is a highly abundant mineral in Earth's crust. It plays a vital role in plant growth, providing mechanical support, enhancing grain yield, facilitating mineral nutrition, and aiding stress response mechanisms. The intricate relationship between silicification and lignin chemistry significantly impacts cell wall structure. Yet, the precise influence of Si on lignin synthesis remains elusive. This study investigated the interaction between Si and lignin model compounds during in vitro synthesis. Employing spectroscopic and microscopic analyses, we delineated how Si concentrations modulate lignin polymerization dynamics, particularly affecting molecular conformation and aggregation behavior over time. Fluctuations in the polymer structure are directly related to both the synthesis time and the concentration of silica. Our results demonstrate that lower Si concentrations promote the aggregation of lignin oligomers into larger particles, while higher concentrations increase the possibility of oligomer repulsion, thus preventing particle growth. These findings elucidate the intricate interplay between Si and lignin, which is crucial for understanding plant cell wall structure and stress resilience. Moreover, the results provide insights for developing lignin-silica materials with increasing applications in industry and medicine.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":" ","pages":"e23640"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142765897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergy of Hydrophilic Properties and Antibacterial Inhibition in Polyvinyl Alcohol Nanofibrous Mats Loaded With Croton Bonplandianum Baill Leaf Extract.

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 DOI: 10.1002/bip.23653

Md Razaul Karim, Saeed Hasan, Md Ariful Islam, Md Shahab Uddin, Md Abdus Salam, Mohammad Zakaria

{"title":"Synergy of Hydrophilic Properties and Antibacterial Inhibition in Polyvinyl Alcohol Nanofibrous Mats Loaded With Croton Bonplandianum Baill Leaf Extract.","authors":"Md Razaul Karim, Saeed Hasan, Md Ariful Islam, Md Shahab Uddin, Md Abdus Salam, Mohammad Zakaria","doi":"10.1002/bip.23653","DOIUrl":"https://doi.org/10.1002/bip.23653","url":null,"abstract":"The antibacterial nanofibrous mat is crucial in biomedicine as it enhances infection control, expedites wound healing, and mitigates health hazards by decreasing antibiotic usage. A novel synergistic antibacterial and hydrophilic nanofibrous mat successfully fabricated by solution electrospinning from polyvinyl alcohol (PVA) incorporated Croton bonplandianum Baill (CBB) leaves extract. Antioxidant-enriched leaf extract of the CBB plant was integrated with PVA in varying proportions of 30% (CBB-30), 40% (CBB-40), and 50% (CBB-50) to manufacture antibacterial nanofibrous mat. The zone of inhibition (ZOI) was recorded at 16, 18, and 21 mm for CBB-30, CBB-40, and CBB-50, respectively. The wetted radius, a key parameter for moisture management properties, reached up to 20 mm for CBB-40 and CBB-50. This demonstrates the rapid absorption and quick-drying characteristics, highlighting the exceptional hydrophilicity of the nanofibrous mat. The increased dozing of CBB extract into the PVA also reduced its fiber diameter. The diameters of pure PVA, CBB-30, CBB-40, and CBB-50 were found as 396, 388, 279, and 241 nm, correspondingly. The developed nanofibrous mat, exhibiting ZOI of up to 21 mm, efficient moisture management properties, and a nanoscale fiber diameter of 241 nm, may possess significant uses in the biomedical domain.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":"116 1","pages":"e23653"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142930515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of Different Ratios of Polyvinyl Alcohol-Gum Odina for the Preparation and Characterization of Biodegradable Composite Films. 不同比例的聚乙烯醇-奥迪纳胶对制备可生物降解复合膜及其特性的影响

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-09-23 DOI: 10.1002/bip.23630

Mousumi Tudu, Ahana Hazra, Pankaj Paul, Abhishek Mohanta, Sohini Chatterjee, Amalesh Samanta

{"title":"Effect of Different Ratios of Polyvinyl Alcohol-Gum Odina for the Preparation and Characterization of Biodegradable Composite Films.","authors":"Mousumi Tudu, Ahana Hazra, Pankaj Paul, Abhishek Mohanta, Sohini Chatterjee, Amalesh Samanta","doi":"10.1002/bip.23630","DOIUrl":"10.1002/bip.23630","url":null,"abstract":"This research investigates the production of biodegradable films using a combination of gum odina (GO) and polyvinyl alcohol (PVA) with varied ratio. The study focuses on the chemical, physical, and mechanical properties of PVA-GO composite films, emphasizing how versatile and biodegradable they may be for a range of packaging applications. Solvent-cast PVA-GO films with different ratios are subjected to a methodical analytical process to determine several parameters like mechanical qualities, thermal stability, biodegradability in soil, contact angle, transparency, water vapor permeability, moisture content, thickness, density, water solubility, microstructure, and FTIR analysis. The outcomes demonstrate that GO improves UV barrier qualities and water vapor permeability. Additionally, the films showed notable biodegradability, acceptable thermal stability, and mechanical qualities. In short, PVA-GO films can provide an eco-friendly packing substitute with adaptable qualities fit for a range of uses. Therefore, this research may further contribute promising information in the field of biodegradable packaging materials in the future.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":" ","pages":"e23630"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142280051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

3D Printable Alginate-Chitosan Hydrogel Loaded With Ketoconazole Exhibits Anticryptococcal Activity. 3D打印藻酸盐-壳聚糖水凝胶负载酮康唑具有抗隐球菌活性

IF 3.2 4区生物学

Biopolymers Pub Date : 2025-01-01 Epub Date: 2024-10-29 DOI: 10.1002/bip.23638

Manoela Almeida Martins Mace, Camila Leites Reginatto, Victória Rapack Jacinto Silva, Ana Carolina Silva Pinheiro, Laiane Souza da Silva, Dinara Jaqueline Moura, Alexandre Meneghello Fuentefria, Rosane Michele Duarte Soares

{"title":"3D Printable Alginate-Chitosan Hydrogel Loaded With Ketoconazole Exhibits Anticryptococcal Activity.","authors":"Manoela Almeida Martins Mace, Camila Leites Reginatto, Victória Rapack Jacinto Silva, Ana Carolina Silva Pinheiro, Laiane Souza da Silva, Dinara Jaqueline Moura, Alexandre Meneghello Fuentefria, Rosane Michele Duarte Soares","doi":"10.1002/bip.23638","DOIUrl":"10.1002/bip.23638","url":null,"abstract":"Natural polymers have recently been investigated for various applications, such as 3D printing and healthcare, including treating infections. Among microbial infections, fungal diseases remain overlooked, with limited therapeutic options and high recurrence. Cutaneous cryptococcosis is an opportunistic fungal infection triggered by mechanical inoculation or hematogenous dissemination of the yeast that causes cryptococcal pneumonia and meningitis. Every year, Cryptococcus neoformans endanger the lives of immunosuppressed hosts, resulting in 180,000 deaths per year. Nonetheless, healthy individuals can also be affected by this fungal infection. Cryptococcosis has a restricted and expensive therapeutic regimen with no topical approach to skin manifestations. This study sought to create a 3D printable biodegradable polymeric hydrogel carrying ketoconazole, a low-cost antifungal drug with reported anticryptococcal activity. The developed hydrogel exhibited good 3D printability and rheological properties, including a pseudoplastic behavior. The FTIR spectra of cross-linked hydrogels revealed interactions between alginate and Ca+2, referred to as the egg-box model, indicated by the decrease in peaks at 1600 and 1410 cm-1. Furthermore, the hydrogel loaded with ketoconazole showed remarkable antifungal activity against C. neoformans strains indicated by inhibition zones, which cross-linking did not seem to affect its antifungal performance. The developed material remained structurally stable for up to 12 days (288 h) in swelling studies, and preliminary cytotoxicity performed with V79 cells indicates potential for in vivo studies and topical application.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":" ","pages":"e23638"},"PeriodicalIF":3.2,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142520900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fabrication of In Situ-Cross-Linked N-Succinyl Chitosan/Oxidized Alginate Hydrogel-Loaded Ascorbic Acid and Biphasic Calcium Phosphate for Bone Tissue Engineering 用于骨组织工程的原位交联 N-琥珀酰壳聚糖/氧化海藻酸水凝胶负载抗坏血酸和双相磷酸钙的制备方法

IF 2.9 4区生物学

Biopolymers Pub Date : 2024-09-20 DOI: 10.1002/bip.23628

Thanh-Thuong Le Duong, Binh Thanh Vu, Hanh Thi-Kieu Ta, Quan Minh Vo, Thanh Dinh Le, Thi-Hiep Nguyen

{"title":"Fabrication of In Situ-Cross-Linked N-Succinyl Chitosan/Oxidized Alginate Hydrogel-Loaded Ascorbic Acid and Biphasic Calcium Phosphate for Bone Tissue Engineering","authors":"Thanh-Thuong Le Duong, Binh Thanh Vu, Hanh Thi-Kieu Ta, Quan Minh Vo, Thanh Dinh Le, Thi-Hiep Nguyen","doi":"10.1002/bip.23628","DOIUrl":"https://doi.org/10.1002/bip.23628","url":null,"abstract":"Bone tissue engineering is a promising technology being studied globally to become an effective and sustainable method to treat the problems of damaged or diseased bones. In this work, we developed an in situ cross-linking hydrogel system that combined N-succinyl chitosan (NSC) and oxidized alginate (OA) at varying mixing ratios through Schiff base cross-linking. The hydrogel system also contains biphasic calcium phosphate (BCP) and ascorbic acid (AA), which could enhance biological characteristics and accelerate bone repair. The hydrogels' properties were examined through physicochemical tests such as scanning electron microscopy (SEM), energy-dispersive x-ray spectroscopy (EDS), Fourier transform infrared spectroscopy (FT-IR), x-ray diffraction (XRD), pore size and porosity measurement, swelling ratio, degradation rate, AA release study, as well as cytocompatibility, including live/dead and cytotoxicity assays. The results revealed that the supplementation of AA and BCP components can affect the physico-mechanical properties of the hydrogel system. However, they exhibited noncytotoxic properties. Overall, the results demonstrated that the hydrogel composed of 3% (w/v) NSC and 3% (w/v) OA (NSC: OA volume ratio is 8:2) loaded with 40% (w/w) BCP and 0.3 mg/mL AA has the potential for bone regeneration.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":"40 1","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142265066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural Basis for Antagonist Binding to Vasopressin V1b Receptor Revealed by the Molecular Dynamics Simulations 分子动力学模拟揭示血管加压素 V1b 受体拮抗剂结合的结构基础

IF 2.9 4区生物学

Biopolymers Pub Date : 2024-09-17 DOI: 10.1002/bip.23627

Magdalena J. Ślusarz

{"title":"Structural Basis for Antagonist Binding to Vasopressin V1b Receptor Revealed by the Molecular Dynamics Simulations","authors":"Magdalena J. Ślusarz","doi":"10.1002/bip.23627","DOIUrl":"https://doi.org/10.1002/bip.23627","url":null,"abstract":"The human V1b receptor (V1bR) is primarily expressed in the corticotropic cells of the anterior pituitary where it is involved in the regulation of the hypothalamic–pituitary–adrenal (HPA) axis. The activation of V1bR induces the secretion of adrenocorticotropin hormone (ACTH) from the anterior pituitary cells which, in turn, stimulates the production of cortisol via the adrenal cortex. Clinical studies have demonstrated the chronic dysfunction of the HPA axis in patients with several psychiatric disorders. Thus, the inhibition of the V1b receptor and normalizing the HPA axis hyperactivity is a promising approach to the treatment of many stress-related disorders such as anxiety and depression. Nelivaptan is a selective V1bR antagonist that can be used for this purpose and an excellent molecule to study how antagonists interact with V1bR, especially since in recent years the experimental structures of vasopressin V2 and oxytocin receptors were solved, providing high-similarity templates for homology modeling of V1bR. Therefore, in this work, six independent molecular dynamics simulations of a V1bR-nelivaptan complex in a fully hydrated lipid bilayer, yielding a total simulation time of 6.0 μs, have been conducted. In the lowest-energy complexes obtained in this work and proposed to be the most probable structure of the V1bR-nelivaptan complex, the location of the ligand inside the receptor pocket is very similar to that of the other ligands observed in the experimental structures of the vasopressin/oxytocin receptor family. The receptor-ligand interaction has been analyzed and described, revealing the details of the molecular mechanism of this antagonist binding to V1bR and a probable contribution of L2005×40 and T2035×43 to binding selectivity.","PeriodicalId":8866,"journal":{"name":"Biopolymers","volume":"3 1","pages":""},"PeriodicalIF":2.9,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142265068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0