Journal of Molecular Recognition最新文献

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LncRNA-associated competing endogenous RNA network analysis uncovered key lncRNAs involved in temozolomide resistance and tumor recurrence of glioblastoma lncrna相关的竞争内源性RNA网络分析揭示了参与替莫唑胺耐药和胶质母细胞瘤肿瘤复发的关键lncrna
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-09-18 DOI: 10.1002/jmr.3060
Rojalin Nayak, Bibekanand Mallick
{"title":"LncRNA-associated competing endogenous RNA network analysis uncovered key lncRNAs involved in temozolomide resistance and tumor recurrence of glioblastoma","authors":"Rojalin Nayak,&nbsp;Bibekanand Mallick","doi":"10.1002/jmr.3060","DOIUrl":"10.1002/jmr.3060","url":null,"abstract":"<p>Temozolomide (TMZ) is a common alkylating chemotherapeutic agent used to treat brain tumors such as glioblastoma multiforme (GBM) and anaplastic astrocytoma. GBM patients develop resistance to this drug, which has an unclear and complicated molecular mechanism. The competing endogenous RNAs (ceRNAs) play critical roles in tumorigenesis, drug resistance, and tumor recurrence in cancers. This study aims to predict ceRNAs, their possible involvement, and underlying molecular mechanisms in TMZ resistance. Therefore, we analyzed coding and non-coding RNA expression levels in TMZ-resistant GBM samples compared to sensitive GBM samples and performed pathway analysis of mRNAs differentially expressed (DE) in TMZ-resistant samples. We next applied a mathematical model on 950 DE long non-coding RNAs (lncRNAs), 116 microRNAs (miRNAs), and 7977 mRNAs and obtained 10 lncRNA-associated ceRNAs that may be regulating potential target genes involved in cancer-related pathways by sponging 25 miRNAs in TMZ-resistant GBM. Among these, two lncRNAs named ARFRP1 and RUSC2 regulate five target genes (IRS1, FOXG1, GNG2, RUNX2, and CACNA1E) involved in AMPK, AKT, mTOR, and TGF-β signaling pathways that activate or inhibit autophagy causing TMZ resistance. The novel lncRNA-associated ceRNA network predicted in GBM offers a fresh viewpoint on TMZ resistance, which might contribute to treating this malignancy.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 12","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10340091","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
Gossypin mitigates oxidative damage by downregulating the molecular signaling pathway in oleic acid-induced acute lung injury Gossypin通过下调油酸诱导的急性肺损伤的分子信号通路减轻氧化损伤
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-09-11 DOI: 10.1002/jmr.3058
Busra Dincer, Irfan Cinar, Huseyin Serkan Erol, Beste Demirci, Funda Terzi
{"title":"Gossypin mitigates oxidative damage by downregulating the molecular signaling pathway in oleic acid-induced acute lung injury","authors":"Busra Dincer,&nbsp;Irfan Cinar,&nbsp;Huseyin Serkan Erol,&nbsp;Beste Demirci,&nbsp;Funda Terzi","doi":"10.1002/jmr.3058","DOIUrl":"10.1002/jmr.3058","url":null,"abstract":"<p>One of the leading causes of acute lung injury, which is linked to a high death rate, is pulmonary fat embolism. Increases in proinflammatory cytokines and the production of free radicals are related to the pathophysiology of acute lung injury. Antioxidants that scavenge free radicals play a protective role against acute lung injury. Gossypin has been proven to have antioxidant, antimicrobial, and anti-inflammatory properties. In this study, we compared the role of Gossypin with the therapeutically used drug Dexamethasone in the acute lung injury model caused by oleic acid in rats. Thirty rats were divided into five groups; Sham, Oleic acid model, Oleic acid+Dexamethasone (0.1 mg/kg), Oleic acid+Gossypin (10 and 20 mg/kg). Two hours after pretreatment with Dexamethasone or Gossypin, the acute lung injury model was created by injecting 1 g/kg oleic acid into the femoral vein. Three hours following the oleic acid injection, rats were decapitated. Lung tissues were extracted for histological, immunohistochemical, biochemical, PCR, and SEM imaging assessment. The oleic acid injection caused an increase in lipid peroxidation and catalase activity, pathological changes in lung tissue, decreased superoxide dismutase activity, and glutathione level, and increased TNF-α, IL-1β, IL-6, and IL-8 expression. However, these changes were attenuated after treatment with Gossypin and Dexamethasone. By reducing the expression of proinflammatory cytokines and attenuating oxidative stress, Gossypin pretreatment provides a new target that is equally effective as dexamethasone in the treatment of oleic acid-induced acute lung injury.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 11","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10210637","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
Elucidating the significance of molecular interaction between sulphur doped zinc oxide nanoparticles and serum albumin using multispectroscopic approach 用多光谱方法阐明硫掺杂氧化锌纳米颗粒与血清白蛋白分子相互作用的意义
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-09-11 DOI: 10.1002/jmr.3054
Mallappa Mahanthappa, Mohammed Azharuddin Savanur, Jagadish Ramu, Asma Tatagar
{"title":"Elucidating the significance of molecular interaction between sulphur doped zinc oxide nanoparticles and serum albumin using multispectroscopic approach","authors":"Mallappa Mahanthappa,&nbsp;Mohammed Azharuddin Savanur,&nbsp;Jagadish Ramu,&nbsp;Asma Tatagar","doi":"10.1002/jmr.3054","DOIUrl":"10.1002/jmr.3054","url":null,"abstract":"<p>Ingenious nanomaterials with improved biocompatibility and multifunctional properties are gaining vital significance in biomedical applications, including advanced drug delivery and nanotheranostics. In a biological system, these nanoparticles interact with serum proteins forming a dynamic corona that affects their biological or toxicological properties producing undesirable effects. Thus, the current study focuses on the synthesis of sulphur-doped zinc oxide nanoparticles (ZnO/S NPs) and characterizing their mechanism of interaction with serum proteins using multispectroscopic approach. ZnO/S NPs were synthesized by employing a co-precipitation approach and characterized using various analytical techniques. The results of interaction studies demonstrated that ZnO/S NPs interact with serum albumins via the static quenching process. Analysis of thermodynamic parameters (Δ<i>G</i>, Δ<i>H</i> and Δ<i>S</i>) revealed that the binding process is spontaneous, exothermic and van der Waals force or hydrogen bonding plays a major role. The interaction of ZnO/S NPs with tyrosine residue in bovine serum albumin was established by synchronous fluorescence spectroscopy. In addition, the results of UV–visible, circular dichroism, Fourier transform infrared, Forster's resonance energy transfer theory and dynamic light scattering spectroscopic studies revealed that the ZnO/S NPs interact with albumin by inducing the conformational changes in secondary structure and reducing the α-helix content.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 11","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10213388","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
P2Y12 receptor residues crucial for thrombosis regulation P2Y12受体残基对血栓形成调控至关重要
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-09-11 DOI: 10.1002/jmr.3056
M. Vidhya
{"title":"P2Y12 receptor residues crucial for thrombosis regulation","authors":"M. Vidhya","doi":"10.1002/jmr.3056","DOIUrl":"10.1002/jmr.3056","url":null,"abstract":"<p>Thrombosis, or the formation of blood clots, can lead to serious medical conditions such as stroke, heart attack, and deep vein thrombosis. The purinoreceptor P2Y12 plays a critical role in the thrombotic pathway and is targeted for therapy to prevent clot formation. However, it is essential to balance the regulation of thrombosis to avoid adverse situations. This study focuses on the P2Y12 receptor and aims to discern the protein residue network and differentiate residues based on their intramolecular interactions. The study utilized a statistical analysis to characterize the significant residues involved in ligand interaction, which helps to identify critical residues that are essential for the function of the receptor. A parametric analysis of interactions of residues in the intraprotein interaction was conducted, which revealed significant residue-based contacts that facilitate protein interactions. By examining the interactions between residues, the mechanisms underlying protein interactions were studied and the importance of specific residues in facilitating these interactions was determined. This research provides important information on P2Y12, and the findings based on the network based significance of interacting residues may contribute to the development of new therapies that target the receptor to prevent clot formation while maintaining a balance in thrombosis regulation to avoid adverse outcomes. Ultimately, this study could lead to improved treatments for thrombotic disorders and better patient outcomes.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 11","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10215531","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
Spectroscopic, quantum chemical investigation and molecular docking studies on N-(2-benzoylamino) phenyl benzamide: A novel SARS-CoV-2 drug 新型SARS-CoV-2药物N-(2-苯甲酰胺)苯基苯甲酰胺的光谱、量子化学研究及分子对接研究
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-09-11 DOI: 10.1002/jmr.3057
S. Pushpam, S. Christopher Jeyaseelan, R. Jesintha Rani, Shamima Hussain, A. Milton Franklin Benial
{"title":"Spectroscopic, quantum chemical investigation and molecular docking studies on N-(2-benzoylamino) phenyl benzamide: A novel SARS-CoV-2 drug","authors":"S. Pushpam,&nbsp;S. Christopher Jeyaseelan,&nbsp;R. Jesintha Rani,&nbsp;Shamima Hussain,&nbsp;A. Milton Franklin Benial","doi":"10.1002/jmr.3057","DOIUrl":"10.1002/jmr.3057","url":null,"abstract":"<p>The present work describes the structural and spectral properties of N-(2-benzoylamino) phenyl benzamide (NBPB). The geometrical parameters of NBPB molecule such as bond lengths, bond angles and dihedral angles are calculated and compared with experimental values. The assigned vibrational wave numbers are in good agreement with the experimental FTIR and FT Raman spectra. The vibrational frequency of C=O stretching was downshifted to a lower wave number (red shift) due to mesomeric effect. The UV–Vis spectrum of the title compound was simulated and validated experimentally. The energy gap and charge transfer interaction of the title molecule were studied using frontier molecular orbital analysis. The electrophilic and nucleophilic reactivity sites of NBPB were investigated through the analysis of the molecular electrostatic potential surface and the Fukui function. An assessment of the intramolecular stabilization interactions of the molecule was performed using natural bond orbital analysis. The drug-likeness parameter was calculated. To investigate the inhibitory potential of the molecule, molecular docking analysis was conducted against SARS-CoV-2 proteins, revealing its capability to serve as a novel inhibitor against SARS-CoV-2. The high binding affinity of NBPB molecule was due to the presence of hydrogen bonds along with different hydrophobic interactions between the drug and the SARS-CoV-2 protein receptor. Hence, the title molecule is identified to be a potential candidate for SARS-CoV-2.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 12","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10213405","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
Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID-19 化学信息学和系统药理学方法,揭示对抗新冠肺炎的潜在植物生物活性。
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-09-02 DOI: 10.1002/jmr.3055
Dhivyadharshini Muralitharan, Venkatramanan Varadharajan, Baskar Venkidasamy
{"title":"Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID-19","authors":"Dhivyadharshini Muralitharan,&nbsp;Venkatramanan Varadharajan,&nbsp;Baskar Venkidasamy","doi":"10.1002/jmr.3055","DOIUrl":"10.1002/jmr.3055","url":null,"abstract":"<p>COVID-19 was a global pandemic in the year 2020. Several treatment options failed to cure the disease. Thus, plant-based medicines are becoming a trend nowadays due to their less side effects. Bioactive chemicals from natural sources have been utilised for centuries as treatment options for a variety of ailments. To find out the potent bioactive compounds to counteract COVID-19, we use systems pharmacology and cheminformatics. They use the definitive data and predict the possible outcomes. In this study, we collected a total of 72 phytocompounds from the medicinally important plants such as <i>Garcinia mangostana</i> and <i>Cinnamomum verum</i>, of which 13 potential phytocompounds were identified to be active against the COVID-19 infection based on Swiss Target Prediction and compound target network analysis. These phytocompounds were annotated to identify the specific human receptor that targets COVID-19-specific genes such as MAPK8, MAPK14, ACE, CYP3A4, TLR4 and TYK2. Among these, compounds such as smeathxanthone A, demethylcalabaxanthone, mangostanol, trapezifolixanthone from <i>Garcinia mangostana</i> and camphene from <i>C. verum</i> were putatively target various COVID-19-related genes. Molecular docking results showed that smeathxanthone A and demethylcalabaxanthone exhibit increased binding efficiency towards the COVID-19-related receptor proteins. These compounds also showed efficient putative pharmacoactive properties than the commercial drugs ((R)-remdesivir, favipiravir and hydroxychloroquine) used to cure COVID-19. In conclusion, our study highlights the use of cheminformatics approach to unravel the potent and novel phytocompounds against COVID-19. These phytocompounds may be safer to use, more efficient and less harmful. This study highlights the value of natural products in the search for new drugs and identifies candidates with great promise.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 10","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10586670","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
β-Lactoglobulin variants as potential carriers of pramoxine: Comprehensive structural and biophysical studies β-乳球蛋白变体作为普拉莫辛的潜在载体:全面的结构和生物物理研究。
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-08-23 DOI: 10.1002/jmr.3052
Piotr Bonarek, Dorota Mularczyk, Joanna I. Loch, Katarzyna Kurpiewska, Marta Dziedzicka-Wasylewska
{"title":"β-Lactoglobulin variants as potential carriers of pramoxine: Comprehensive structural and biophysical studies","authors":"Piotr Bonarek,&nbsp;Dorota Mularczyk,&nbsp;Joanna I. Loch,&nbsp;Katarzyna Kurpiewska,&nbsp;Marta Dziedzicka-Wasylewska","doi":"10.1002/jmr.3052","DOIUrl":"10.1002/jmr.3052","url":null,"abstract":"<p>β-Lactoglobulin (BLG) is a member of the lipocalin family. As other proteins from this group, BLG can be modified to bind specifically compounds of medical interests. The aim of this study was to evaluate the role of two mutations, L39Y and L58F, in the binding of topical anesthetic pramoxine (PRM) to β-lactoglobulin. Circular dichroism spectroscopy, isothermal titration calorimetry (ITC), and X-ray crystallography were used to understand the mechanisms of BLG–PRM interactions. Studies were performed for three new BLG mutants: L39Y, L58F, and L39Y/L58F. ITC measurements indicated a significant increase in the affinity to the PRM of variants L58F and L39Y. Measurements taken for the double mutant L39Y/L58F showed the additivity of two mutations leading to about 80-fold increase in the affinity to PRM in comparison to natural protein BLG from bovine milk. The determined crystal structures revealed that pramoxine is accommodated in the β-barrel interior of BLG mutants and stabilized by hydrophobic interactions. The observed additive effect of two mutations on drug binding opens the possibility for further designing of new BLG variants with high affinity to selected drugs.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 10","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10586135","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
Electrochemical sensor based on molecularly imprinted copolymer for selective and simultaneous determination of riboflavin, dopamine, and L-tryptophan 基于分子印迹共聚物的电化学传感器,用于选择性和同时测定核黄素、多巴胺和L-色氨酸。
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-08-21 DOI: 10.1002/jmr.3053
Nagham Mahdi, Mahmoud Roushani, Zahra Mirzaei Karazan
{"title":"Electrochemical sensor based on molecularly imprinted copolymer for selective and simultaneous determination of riboflavin, dopamine, and L-tryptophan","authors":"Nagham Mahdi,&nbsp;Mahmoud Roushani,&nbsp;Zahra Mirzaei Karazan","doi":"10.1002/jmr.3053","DOIUrl":"10.1002/jmr.3053","url":null,"abstract":"<p>This research shows the exact detection of riboflavin (RF), dopamine (DA), and L-tryptophan (Trp) through molecularly imprinted polymer (MIP) based on the electropolymerization method. MIP was placed on the surface of the glassy carbon electrode (GCE) by electropolymerization of monomers such as catechol and para-aminophenol, in the presence of all three analytes. The introduced sensor was investigated using field emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM), Fourier-transform infrared spectroscopy (FTIR), and electrochemical methods, for example, electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV), and differential pulse voltammetry (DPV). The MIP/GCE performs well in terms of selectivity, reproducibility, repeatability, and stability. This sensor revealed good linear ranges of 0.005–500 μM for RF, 0.05–500 μM for DA, and 0.1–250 μM for Trp with limits of detection (LOD) as 0.0016 μM, 0.016 μM, and 0.03 μM for RF, DA, and Trp, respectively. The modified GCE was successfully applied to detect RF, DA, and Trp in serum and milk samples with satisfactory results.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 10","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10218563","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: 1
Green synthesis of silver nanoparticles mediated Azadirachta indica extract and study of their characterization, molecular docking, and antibacterial activity 银纳米粒子介导印楝提取物的绿色合成及其表征、分子对接和抗菌活性研究。
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-08-18 DOI: 10.1002/jmr.3051
Ashish A. Gawai, Amol R. Kharat, Shivani S. Chorge, Sachin A. Dhawale
{"title":"Green synthesis of silver nanoparticles mediated Azadirachta indica extract and study of their characterization, molecular docking, and antibacterial activity","authors":"Ashish A. Gawai,&nbsp;Amol R. Kharat,&nbsp;Shivani S. Chorge,&nbsp;Sachin A. Dhawale","doi":"10.1002/jmr.3051","DOIUrl":"10.1002/jmr.3051","url":null,"abstract":"<p>The green production of silver nanoparticles (AgNPs) produces AgNPs with minimum influence on the environment by using plant components such as alkaloids, carbohydrates, lipids, enzymes, flavonoids, terpenoids, and polyphenols as reducing agents. In the present investigation, <i>Azadirachta indica</i> leaf extract was used to form AgNPs from a 1 mM silver nitrate solution. The plan proved to be incredibly straightforward, cost-effective, and effective. The production of the nanoparticles was observed visually, where the colorless fluid turns into a brown-colored solution. Further research was carried out using x-ray diffraction, Fourier-transform infrared analysis, scanning electron microscopy, and transmission electron microscopy (TEM) in addition to UV–visible spectroscopy. The size range of AgNPs determined by TEM was 10–30 nm. When the diffusion technique was employed to demonstrate the antibacterial effect of AgNPs on various pathogens, the zones of inhibition for <i>Staphylococcus aureus</i>, <i>Bacillus cereus</i>, and <i>Escherichia coli</i>, when 50 g of AgNPs were used were 16, 12, and 17 mm, respectively. By examining the leakage of reducing sugars and proteins, the mechanism by which nanoparticle antibacterial properties were explored, showed that AgNPs were capable of lowering membrane permeability.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 10","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10273566","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
Mechanistic insights into the inhibition of human placental glutathione S-transferase P1-1 by abscisic and gibberellic acids: An integrated experimental and computational study 脱落酸和赤霉素酸抑制人胎盘谷胱甘肽s -转移酶P1-1的机制:一项综合实验和计算研究
IF 2.7 4区 生物学
Journal of Molecular Recognition Pub Date : 2023-08-09 DOI: 10.1002/jmr.3050
Mohammad Abu Zaid, Ozlem Dalmizrak, Kerem Teralı, Nazmi Ozer
{"title":"Mechanistic insights into the inhibition of human placental glutathione S-transferase P1-1 by abscisic and gibberellic acids: An integrated experimental and computational study","authors":"Mohammad Abu Zaid,&nbsp;Ozlem Dalmizrak,&nbsp;Kerem Teralı,&nbsp;Nazmi Ozer","doi":"10.1002/jmr.3050","DOIUrl":"10.1002/jmr.3050","url":null,"abstract":"<p>The interactions of the classic phytohormones gibberellic acid (gibberellin A<sub>3</sub>, GA<sub>3</sub>) and abscisic acid (dormin, ABA), which antagonistically regulate several developmental processes and stress responses in higher plants, with human placental glutathione <i>S</i>-transferase P1-1 (<i>hp</i>GSTP1-1), an enzyme that plays a role in endo- or xenobiotic detoxification and regulation of cell survival and apoptosis, were investigated. The inhibitory potencies of ABA and GA<sub>3</sub> against <i>hp</i>GSTP1, as well as the types of inhibition and the kinetic parameters, were determined by making use of both enzyme kinetic graphs and SPSS nonlinear regression models. The structural basis for the interaction between <i>hp</i>GSTP1-1 and phytohormones was predicted with the aid of molecular docking simulations. The <i>IC</i><sub>50</sub> values of ABA and GA<sub>3</sub> were 5.3 and 5.0 mM, respectively. Both phytohormones inhibited <i>hp</i>GSTP1-1 in competitive manner with respect to the cosubstrates GSH and CDNB. When ABA was the inhibitor at [CDNB]<sub>f</sub>–[GSH]<sub>v</sub> and at [GSH]<sub>f</sub>–[CDNB]<sub>v</sub>, <i>V</i><sub>m</sub>, <i>K</i><sub>m</sub>, and <i>K</i><sub>i</sub> values were statistically estimated to be 205 ± 16 μmol/min-mg protein, 1.32 ± 0.18 mM, 1.95 ± 0.25 mM and 175 ± 6 μmol/min-mg protein, 0.85 ± 0.06 mM, 1.85 ± 0.16 mM, respectively. On the other hand, the kinetic parameters <i>V</i><sub>m</sub>, <i>K</i><sub>m</sub>, and <i>K</i><sub>i</sub> obtained with GA<sub>3</sub> at [CDNB]<sub>f</sub>–[GSH]<sub>v</sub> and at [GSH]<sub>f</sub>–[CDNB]<sub>v</sub> were found to be 303 ± 14 μmol/min-mg protein, 1.77 ± 0.13 mM, 3.38 ± 0.26 mM and 249 ± 7 μmol/min-mg protein, 1.43 ± 0.07 mM, 2.89 ± 0.19 mM, respectively. Both phytohormones had the potential to engage in hydrogen-bonding and electrostatic interactions with the key residues that line the G- and H-sites of the enzyme's catalytic center. Inhibitory actions of ABA/GA<sub>3</sub> on <i>hp</i>GSTP1-1 may guide medicinal chemists through the structure-based design of novel antineoplastic agents. It should be noted, however, that the same interactions may also render fetuses vulnerable to the potentially toxic effects of xenobiotics and noxious endobiotics.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"36 9","pages":""},"PeriodicalIF":2.7,"publicationDate":"2023-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10025749","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
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