Molecular Diversity最新文献

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Virtual screening and molecular dynamics simulation of natural compounds as potential inhibitors of serine/threonine kinase 16 for anticancer drug discovery. 将天然化合物作为丝氨酸/苏氨酸激酶 16 的潜在抑制剂进行虚拟筛选和分子动力学模拟,以发现抗癌药物。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-20 DOI: 10.1007/s11030-024-10931-8
Dhurgham Al-Fahad, G Ropón-Palacios, Damilola A Omoboyowa, Gagandeep Singh, Rajesh B Patil
{"title":"Virtual screening and molecular dynamics simulation of natural compounds as potential inhibitors of serine/threonine kinase 16 for anticancer drug discovery.","authors":"Dhurgham Al-Fahad, G Ropón-Palacios, Damilola A Omoboyowa, Gagandeep Singh, Rajesh B Patil","doi":"10.1007/s11030-024-10931-8","DOIUrl":"https://doi.org/10.1007/s11030-024-10931-8","url":null,"abstract":"<p><p>Serine/threonine kinase 16 (STK 16) is involved in many facets of cellular regulation; activation of STK 16 plays a crucial role in the migration of cancer cells. Therefore, it is a novel target for the discovery of anticancer agents. Herein, virtual screening and dynamics simulation were used to screen a large library of natural compounds against STK 16 using Schrodinger suit 2021-2 and GROMACS 2021.6. The results predicted five molecules with high binding affinity against the target, with NPC132329 (Arcyriaflavin C) and NPC160898 having higher binding affinity and molecular mechanics generalized born surface area (MM/GBSA), suggesting that it is better than the standard inhibitor. The molecular dymanics (MD) simulation studies showed that the STK 16-NPC132329 complex has the lowest root mean square deviation, and STK 16-NPC160898 was the most stable compared with the standard drug and selective STK 16 inhibitor. The minimal fluctuation was observed in the STK 16-NPC132329 and STK 16-NPC160898 complexes based on the root mean square fluctuation trajectory with NPC132329 and NPC160898 forming 2 and 3 hydrogen bonds respectively with the amino acid residue of the target's binding site. Overall, NPC132329 and NPC160898 are better STK 16 inhibitors than the standard drug and selective inhibitor, which can be further studied to discover novel anticancer drugs.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141730941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
L-proline H2SO4 catalyzed synthesis of novel coumarin-based spiroindolino-3,4-dihydropyrimidin-2(1H)-ones: in vitro cytotoxic assay and molecular docking study. L 脯氨酸 H2SO4 催化合成新型香豆素基螺吲哚啉-3,4-二氢嘧啶-2(1H)-酮:体外细胞毒性试验和分子对接研究。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-19 DOI: 10.1007/s11030-024-10878-w
Mezhubeinuo, Rahul Mohanta, Hemanta Bordoloi, Akalesh Kumar Verma, Ghanashyam Bez
{"title":"L-proline H<sub>2</sub>SO<sub>4</sub> catalyzed synthesis of novel coumarin-based spiroindolino-3,4-dihydropyrimidin-2(1H)-ones: in vitro cytotoxic assay and molecular docking study.","authors":"Mezhubeinuo, Rahul Mohanta, Hemanta Bordoloi, Akalesh Kumar Verma, Ghanashyam Bez","doi":"10.1007/s11030-024-10878-w","DOIUrl":"https://doi.org/10.1007/s11030-024-10878-w","url":null,"abstract":"<p><p>Development of environmentally benign catalyst systems, especially those derived from readily available nature's pool, in multicomponent synthesis, consolidates multiple facets of green chemistry. Here, an L-proline derived green acid catalyst in the form of L-proline⋅H<sub>2</sub>SO<sub>4</sub> was developed and employed for multicomponent synthesis of coumarin-based spiroindolino-3,4-dihydropyrimidin-2(1H)-ones from the reaction of 4-hydroxycoumarin, isatin and urea/thiourea. Preliminary cytotoxicity studies showed that a couple of compounds (M5 and M6) have good cytotoxicity (40-50%) against in Dalton's Lymphoma (DL) cells while demonstrating minimal cytotoxicity (10-12%) for normal non-cancerous cell lines. Molecular docking simulations for the least and most cytotoxic compounds, M3 and M6 respectively, against nineteen tumor target proteins were carried out, and seven of them were identified to test against all the sixteen compounds. Based on the estimated docking score and inhibition constants (K<sub>i</sub>), the interaction of the compounds with the tumor target protein, beta-hexosaminidase B (PDB ID: 1NOW) matched closely with in vitro cytotoxicity data.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141726688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design, synthesis, and antitumor activity evaluation of BF3-o, m, p-phenylenediamine bridged with pyrimidine-indole BF3 adduction derivatives. 与嘧啶-吲哚 BF3 加成衍生物桥接的 BF3-o,m,p-苯二胺的设计、合成和抗肿瘤活性评估。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-19 DOI: 10.1007/s11030-024-10863-3
Meng Zhou, Xiujie Duan, Tao Jin, Xibing Feng, Ying Liu, Shuo Wang, Jiankang Feng, Mengtong Zhang, Tiantian Chai, Boneng Mao, Shihe Shao, Guofan Jin
{"title":"Design, synthesis, and antitumor activity evaluation of BF<sub>3</sub>-o, m, p-phenylenediamine bridged with pyrimidine-indole BF<sub>3</sub> adduction derivatives.","authors":"Meng Zhou, Xiujie Duan, Tao Jin, Xibing Feng, Ying Liu, Shuo Wang, Jiankang Feng, Mengtong Zhang, Tiantian Chai, Boneng Mao, Shihe Shao, Guofan Jin","doi":"10.1007/s11030-024-10863-3","DOIUrl":"https://doi.org/10.1007/s11030-024-10863-3","url":null,"abstract":"<p><p>Fluorescent drugs and pyrimidine-indole scaffolds have been shown to have advantages in cancer treatment. Fluorescent antitumor drugs BF<sub>3</sub>-o, m, p-phenylenediamine pyrimidine-indole derivatives (PYB1, PYB2, and PYB3) were synthesized by linking pyrimidine and indole groups with aniline through a simple step and introducing BF<sub>3</sub>. The drugs exhibit promising antitumor activity and their fluorescent properties make them useful for imaging purposes. The optical properties of the three compounds have been investigated. All of them have fluorescent properties and compound PYB2 has good fluorescent properties. Additionally, the in vitro cytotoxicity of these compounds was evaluated against the human cancer cell line HeLa and the human normal cell line L02. The inhibition rates of HeLa cells treated with PYB1, PYB2, and PYB3 at a concentration of 19.2 μg/mL were 80.91%, 77.72%, and 65.94%, respectively. These results indicate a strong inhibitory effect on cancer cells. Further through the cell imaging experiment, we can see that PYB2 can enter the cell through the cell membrane through the fluorescence scattering diagram, which has good biocompatibility. In addition, the possible interactions between the compounds and Ras protein active sites were analyzed by molecular docking. The three compounds can bind well to Ras protein through hydrogen bonding. This study provides a basis for the development and modification of pyrimidine-indole fluorescent anticancer drugs. Compound PYB2 shows potential as a fluorescent anticancer drug.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141726687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Argonaute protein assisted drug discovery for miRNA-181c-5p and target gene ATM translation repression: a computational approach. 针对 miRNA-181c-5p 和靶基因 ATM 翻译抑制的 Argonaute 蛋白辅助药物发现:一种计算方法。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-18 DOI: 10.1007/s11030-024-10855-3
Harshita Tak, Jivanage Anirudh, Arpan Chattopadhyay, B Hemanth Naick
{"title":"Argonaute protein assisted drug discovery for miRNA-181c-5p and target gene ATM translation repression: a computational approach.","authors":"Harshita Tak, Jivanage Anirudh, Arpan Chattopadhyay, B Hemanth Naick","doi":"10.1007/s11030-024-10855-3","DOIUrl":"https://doi.org/10.1007/s11030-024-10855-3","url":null,"abstract":"<p><p>The miRNA binds to AGO's seed region, prompting the exploration of small molecules that can offset miRNA repression of target mRNA. This miRNA-181c-5p was found to be upregulated in the chronic traumatic encephalopathy, a prevalent neurodegenerative disease in contact sports and military personals. The research aimed to identify compounds that disrupt the AGO-assisted loop formation between miRNA-181c-5p and ATM, consequently repressing the translation of ATM. Target genes from commonly three databases (DIANA-microT-CDS, miRDB, RNA22 and TargetScan) were subjected to functional annotation and clustering analysis using DAVID bioinformatics tool. Haddock server were employed to make miRNA-181c-5p:ATM-AGO complex. A total of 2594 small molecules were screened using Glide XP based on their highest binding affinity towards the complex, through a three-phase docking approach. The top 5 compounds (DB00674-Galantamine, DB00371-Meprobamate, DB00694-Daunorubicin, DB00837-Progabide, and DB00851-Dacarbazine) were further analyzed for stability in the miRNA-181c-5p:ATM-AGO-ligand complex interaction using GROMACS (version 2023.2). Hence, these findings suggest that these molecules hold potential for facilitating AGO-assisted repression of ATM gene translation.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141722744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis. 金纳米粒子与鸢尾素结合可改善败血症患者的心脏功能并减轻炎症反应,从而增强治疗效果。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-18 DOI: 10.1007/s11030-024-10933-6
Lijiang Wang, Supaporn Kulthinee, Nahiro Yano, Huai Wen, Ling X Zhang, Zachary S S L Saleeba, Na Jin, Ou Chen, Ting C Zhao
{"title":"Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis.","authors":"Lijiang Wang, Supaporn Kulthinee, Nahiro Yano, Huai Wen, Ling X Zhang, Zachary S S L Saleeba, Na Jin, Ou Chen, Ting C Zhao","doi":"10.1007/s11030-024-10933-6","DOIUrl":"https://doi.org/10.1007/s11030-024-10933-6","url":null,"abstract":"<p><p>Irisin is considered to be a promising therapeutic approach for cardiac depression and inflammatory disorders. The short half-life of irisin impeded its use and drug efficacy in the treatment. This study aimed to examine if pegylated gold nanoparticles-conjugated to irisin would improve therapeutic effects in cecal ligation and puncture (CLP)-induced sepsis in mice. Recombinant irisin were conjugated to a pegylated gold nanoparticle, which was given to mice exposed to CLP. The cecal ligation procedure and sham on mice were operated and assigned to one of following five groups: (I) CLP group: The mouse models underwent the CLP surgical procedure and received only vehicle saline treatment (n = 5); (II) CLP + soluble Irisin: The mouse underwent the CLP and received an intramuscular injection (i.m) (TA) injection of 1 ug of soluble irisin into each tibialis anterior (TA) leg (n = 5); (III) CLP + Gold nanoparticle-conjugated to Irisin: The mouse models underwent the CLP and received an i.m (TA) injection of 1 µg of Gold nanoparticle-irisin via intramuscular injection (TA) into each leg (n = 5); (IV) CLP + Gold nanoparticles- conjugated to IgG: The mouse underwent the CLP and received an i.m (TA) injection of gold nanoparticles conjugated to IgG (n = 5). (V) Sham: The mouse underwent the surgical operation without conducting the CLP (n = 10). The post-operated animals were observed for one week, and survival rates were estimated. Echocardiography was performed to measure cardiac function at 12 h following CLP. TUNEL was employed to detect apoptosis in both cardiac and skeletal muscles; histology was conducted to assess tissue injury in muscles. Enzyme linked immunosorbent assay (ELISA) was conducted to examine release of interleukin 6 (IL6) and the tumor necrosis factor (TNF) alpha. Compared to the CLP control, soluble irisin treatment improved cardiac function recovery, as indicated by the fractional shortening (FS) and ejection fraction (EF). Irisin treatment exhibited reduced IL6 and TNF-alpha release in association with less apoptosis, lower muscle injury index and improved survival post-CLP. However, compared to soluble irisin treatment, gold nanoparticles-conjugated to irisin showed a significant improvement in cardiac function, suppression of apoptosis, reduced IL6 and TNF-alpha releases, decreased muscle injury and an improved survival rate of post-CLP. This study reveals that gold nanoparticles-conjugated irisin can serve to improve irisin's therapeutic effects over a longer course of treatment.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141722745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori 作为幽门螺旋杆菌脲酶抑制剂的羟肟酸基衍生物的分子设计。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-17 DOI: 10.1007/s11030-024-10914-9
Na Wang, Xiaoyan Wu, Jianhuai Liang, Boping Liu, Bingfeng Wang
{"title":"Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori","authors":"Na Wang,&nbsp;Xiaoyan Wu,&nbsp;Jianhuai Liang,&nbsp;Boping Liu,&nbsp;Bingfeng Wang","doi":"10.1007/s11030-024-10914-9","DOIUrl":"10.1007/s11030-024-10914-9","url":null,"abstract":"<div><p><i>Helicobacter pylori</i> is the main causative agent of gastric cancer, especially non-cardiac gastric cancers. This bacterium relies on urease producing much ammonia to colonize the host. Herein, the study provides valuable insights into structural patterns driving urease inhibition for high-activity molecules designed via exploring known inhibitors. Firstly, an ensemble model was devised to predict the inhibitory activity of novel compounds in an automated workflow (<i>R</i><sup>2</sup> = 0.761) that combines four machine learning approaches. The dataset was characterized in terms of chemical space, including molecular scaffolds, clustering analysis, distribution for physicochemical properties, and activity cliffs. Through these analyses, the hydroxamic acid group and the benzene ring responsible for distinct activity were highlighted. Activity cliff pairs uncovered substituents of the benzene ring on hydroxamic acid derivatives are key structures for substantial activity enhancement. Moreover, 11 hydroxamic acid derivatives were designed, named mol1-11. Results of molecular dynamic simulations showed that the mol9 exhibited stabilization of the active site flap’s closed conformation and are expected to be promising drug candidates for <i>Helicobacter pylori</i> infection and further in vitro, in vivo, and clinical trials to demonstrate in future.</p><h3>Graphical abstract</h3><p>Through chemical space and machine learning, discovered structure–activity relationships were used to guide the design of 11 hydroxamic acid derivatives. The mol9 exhibited stabilization of the flap’s closed conformation to block urea catalysis which are expected to be promising drug candidates for anti-<i>Helicobacter pylori</i>.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141632270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Repurposing of FDA-approved drugs against oligomerization domain of dengue virus NS1 protein: a computational approach. 针对登革热病毒 NS1 蛋白寡聚结构域的 FDA 批准药物的再利用:一种计算方法。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-17 DOI: 10.1007/s11030-024-10936-3
Dwaipayan Chaudhuri, Medha Ghosh, Satyabrata Majumder, Kalyan Giri
{"title":"Repurposing of FDA-approved drugs against oligomerization domain of dengue virus NS1 protein: a computational approach.","authors":"Dwaipayan Chaudhuri, Medha Ghosh, Satyabrata Majumder, Kalyan Giri","doi":"10.1007/s11030-024-10936-3","DOIUrl":"https://doi.org/10.1007/s11030-024-10936-3","url":null,"abstract":"<p><p>Dengue fever is a serious health hazard on a global scale and its primary causative agent is the dengue virus (DENV). The non-structural protein 1 (NS1) of DENV plays a pivotal role in pathogenesis. It is associated with several autoimmune events, endothelial cell apoptosis, and vascular leakage, which increase mainly during the critical phase of infection. In this study, important residues of the oligomerization domain of NS1 protein were identified by literature searches. Virtual screening has been conducted using the entire dataset of the DrugBank database and the potential small-molecule inhibitors against the NS1 protein have been chosen on the basis of binding energy values. This is succeeded by molecular dynamics (MD) simulations of the shortlisted compounds, ultimately giving rise to five compounds. These five compounds were further subjected to RAMD simulations by applying a random direction force of specific magnitude on the ligand center of mass in order to push the ligand out of the protein-binding pocket, for the quantitative estimation of their binding energy values to determine the interaction strength between protein and ligand which prevents ligand unbinding from its binding site, ultimately leading to the selection of three major compounds, DB00826 (Natamycin), DB11274 (Dihydro-alphaergocryptine), and DB11275 (Epicriptine), with the DB11274 having a role against idiopathic Parkinson's disease, and thus may have possible important roles in the prevention of dengue-associated Parkinsonism. These compounds may act as prospective drugs against dengue, by preventing the oligomerization of the NS1 protein, thereby preventing disease progression and pathogenesis.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141625588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets. 针对抗糖尿病靶点的 Fagonia indica 化学成分的虚拟筛选、ADME 预测、药物相似性和分子对接分析。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-16 DOI: 10.1007/s11030-024-10897-7
Rabia Riaz, Shagufta Parveen, Nusrat Shafiq, Awais Ali, Maryam Rashid
{"title":"Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets.","authors":"Rabia Riaz, Shagufta Parveen, Nusrat Shafiq, Awais Ali, Maryam Rashid","doi":"10.1007/s11030-024-10897-7","DOIUrl":"https://doi.org/10.1007/s11030-024-10897-7","url":null,"abstract":"<p><p>Fagonia indica from Zygophyllaceae family is a medicinal specie with significant antidiabetic potential. The present study aimed to investigate the in vitro antidiabetic activity of Fagonia indica crude extract followed by an in silico screening of its phytoconstituents. For this purpose, crude extract of Fagonia indica was prepared and divided in three different parts, i.e., n-hexane, ethyl acetate, and methanolic fraction. Based on in vitro outcomes, the phytochemical substances of Fagonia indica were virtually screened through a literature survey and a screening library of compounds (1-13) was prepared. The clinical potential of these novel drug candidates was assessed by applying an ADME screening profile. Findings of SwissADME indicators (Absorption, Distribution, Metabolism, and Excretion) for the compounds (1-13) presented relatively optimal physicochemical characteristics, drug-likeness, and medicinal chemistry. The antidiabetic action of these leading drug candidates was optimized through molecular docking analysis against 3 different human pancreatic α-amylase macromolecular targets with (PDB ID 1B2Y), (PDB ID 3BAJ), and (PDB ID: 3OLI) by applying Virtual Docker (Molegro MVD). Metformin was taken as a reference standard for the sake of comparison. In vitro antidiabetic evaluation gave good results with promising α-amylase inhibitory action in the form of IC<sub>50</sub> values, as for n-hexane extract = 206.3 µM, ethyl acetate = 41.64 µM, and methanolic extract = 9.61 µM. According to in silico outcomes, all 13 phytoconstituents possess the best binding affinity with successful MolDock scores ranging from - 97.2003 to - 65.6877 kcal/mol and show a great number of binding interactions than native drug metformin. Therefore, the current work concluded that the diabetic inhibition prospective of extract and the compounds of Fagonia indica may contribute to being investigated as a new class of antidiabetic drug or drug-like candidate for further studies.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141618921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Review of the recent advances of pyrazole derivatives as selective COX-2 inhibitors for treating inflammation. 回顾吡唑衍生物作为治疗炎症的选择性 COX-2 抑制剂的最新进展。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-16 DOI: 10.1007/s11030-024-10906-9
Mohammed M Ghoneim, Mohamed A Abdelgawad, Nadia A A Elkanzi, Rania B Bakr
{"title":"Review of the recent advances of pyrazole derivatives as selective COX-2 inhibitors for treating inflammation.","authors":"Mohammed M Ghoneim, Mohamed A Abdelgawad, Nadia A A Elkanzi, Rania B Bakr","doi":"10.1007/s11030-024-10906-9","DOIUrl":"https://doi.org/10.1007/s11030-024-10906-9","url":null,"abstract":"<p><p>Pyrazole heterocycle is regarded as an extremely significant agent for the therapy of inflammation. Celecoxib, lonazolac, deracoxib, and phenylbutazone are examples of commercially approved pyrazole drugs with COX-2 inhibitory potential for curing inflammation. There have been recently many reviews for the biological significance of pyrazole derivatives. This review talks about pyrazole derivatives with anti-inflammatory activity and also sheds the light on the recent updates on pyrazole research with an emphasis on some synthetic pathways utilized to construct this privileged scaffold and structure activity relationship that accounts for the anti-inflammatory activity in an attempt to pave the opportunity for medicinal chemists to develop novel anti-inflammatory agents with better COX-2 selectivity.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":null,"pages":null},"PeriodicalIF":3.9,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141625589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, characterization and bioactivity of new pyridine-2(H)-one, nicotinonitrile, and furo[2,3-b]pyridine derivatives. 新吡啶-2(H)-酮、烟酸腈和呋喃并[2,3-b]吡啶衍生物的合成、表征和生物活性。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2024-07-16 DOI: 10.1007/s11030-024-10934-5
Mohammad M Ibrahim, Mohamad Nurul Azmi, Maram B Alhawarri, Nik Nur Syazni Nik Mohamed Kamal, Hasan AbuMahmoud
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