Medicinal plants and their derivatives represent a promising reservoir of remedies for various ailments. Especially secondary metabolites of these plants, including alkaloids, flavonoids, phenolic compounds, terpenoids, steroids, saponins, tannins, and anthraquinones, play crucial roles in hepatoprotection. Studies have identified several prominent phytoconstituents, such as silymarin, quercetin, luteolin, glycyrrhizin, curcumin, gallic acid, chebulic acid, catechin, aloin, emodin, liquiritin, liquiritigenin, cudraflavone B, and karaviloside, as effective agents for addressing hepatotoxicity. The mechanisms underlying their efficacy include antioxidant, anti-inflammatory, free radical scavenging, and the ability to block oxidative stress, cytokine production, and stabilize liver cell membranes. The application of natural products derived from medicinal plants in treating liver injuries is rooted in their efficacy, cost-effectiveness, and safety profile, contributing to their popularity. Many studies, encompassing in vitro, in vivo, preclinical, and clinical investigations, have demonstrated that the extracts of medicinal plants mitigate chemical-induced liver damage using animal models. However, intensive research efforts regarding the safety, regulatory standard, and quality control issues for using medicinal plants as hepatoprotective agents remain the strong task of scholars. The primary focus of this systematic review is to analyze the current state of the literature regarding treating liver ailments using extracts from medicinal plants, examining their phytochemical composition, and addressing associated safety considerations.
药用植物及其衍生物是治疗各种疾病的有效药库。特别是这些植物的次生代谢物，包括生物碱、黄酮类、酚类化合物、萜类、甾体、皂苷、单宁和蒽醌，在保护肝脏方面发挥着至关重要的作用。研究发现，水飞蓟素、槲皮素、木犀草素、甘草甜素、姜黄素、没食子酸、诃子酸、儿茶素、芦荟素、大黄素、琉璃苣素、琉璃苣甙素、葫芦巴黄酮 B 和卡拉维罗苷等几种重要的植物成分是解决肝毒性的有效药物。其功效机制包括抗氧化、抗炎、清除自由基，以及阻断氧化应激、细胞因子生成和稳定肝细胞膜的能力。从药用植物中提取的天然产品具有疗效好、成本效益高和安全等特点，因此被广泛应用于治疗肝损伤。许多研究，包括体外、体内、临床前和临床研究，都证明药用植物提取物可以减轻动物模型中化学物质引起的肝损伤。然而，有关将药用植物用作肝脏保护剂的安全性、监管标准和质量控制问题的深入研究仍是学者们的重要任务。本系统综述的主要重点是分析有关使用药用植物提取物治疗肝脏疾病的文献现状，研究其植物化学成分，并探讨相关的安全性问题。
{"title":"Hepatoprotective activity of medicinal plants, their phytochemistry, and safety concerns: a systematic review","authors":"Yilma Hunde Gonfa, Archana Bachheti, Prabhakar Semwal, Nishant Rai, Abdel Nasser Singab, Rakesh Kumar Bachheti","doi":"10.1515/znc-2024-0116","DOIUrl":"https://doi.org/10.1515/znc-2024-0116","url":null,"abstract":"Medicinal plants and their derivatives represent a promising reservoir of remedies for various ailments. Especially secondary metabolites of these plants, including alkaloids, flavonoids, phenolic compounds, terpenoids, steroids, saponins, tannins, and anthraquinones, play crucial roles in hepatoprotection. Studies have identified several prominent phytoconstituents, such as silymarin, quercetin, luteolin, glycyrrhizin, curcumin, gallic acid, chebulic acid, catechin, aloin, emodin, liquiritin, liquiritigenin, cudraflavone B, and karaviloside, as effective agents for addressing hepatotoxicity. The mechanisms underlying their efficacy include antioxidant, anti-inflammatory, free radical scavenging, and the ability to block oxidative stress, cytokine production, and stabilize liver cell membranes. The application of natural products derived from medicinal plants in treating liver injuries is rooted in their efficacy, cost-effectiveness, and safety profile, contributing to their popularity. Many studies, encompassing <jats:italic>in vitro</jats:italic>, <jats:italic>in vivo</jats:italic>, preclinical, and clinical investigations, have demonstrated that the extracts of medicinal plants mitigate chemical-induced liver damage using animal models. However, intensive research efforts regarding the safety, regulatory standard, and quality control issues for using medicinal plants as hepatoprotective agents remain the strong task of scholars. The primary focus of this systematic review is to analyze the current state of the literature regarding treating liver ailments using extracts from medicinal plants, examining their phytochemical composition, and addressing associated safety considerations.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sümeyye Yücetepe, Bedia Koçyiğit-Kaymakçıoğlu, Xiangbing Yang, Nurhayat Tabanca, Fatih Tok
In this present study, new chalcone derivatives were synthesized from 4-aminoacetophenone, which were confirmed by spectroscopic methods. The toxic risks of chalcones to humans and the environment were investigated by a web-based platform called ADMETlab. With this program, the possible toxic effects of the compounds on liver, respiratory system, and eyes were evaluated. For the topical insecticidal activity, adult female Caribbean fruit fly, Anastrepha suspensa, was targeted. Results of the toxicity tests showed that chalcone derivatives are effective against female A. suspensa. Among the synthesized chalcones, 1-(4-cinnamoylphenyl)-3-(p-tolyl)urea (2) exhibited the greatest insecticidal activity, resulting in 73 % mortality at 100 µg/fly after 24 h, whereas other derivatives showed less than 30 % mortality. Our results demonstrate that insecticidal activity may be modulated by the presence of a certain phenyl ring in the structure of derivative 2 and, therefore, has potential for design of efficient chemicals for tephritid fruit fly management.
{"title":"Insecticidal effect of new synthesized chalcone derivatives on Caribbean fruit fly, Anastrepha suspensa","authors":"Sümeyye Yücetepe, Bedia Koçyiğit-Kaymakçıoğlu, Xiangbing Yang, Nurhayat Tabanca, Fatih Tok","doi":"10.1515/znc-2024-0005","DOIUrl":"https://doi.org/10.1515/znc-2024-0005","url":null,"abstract":"In this present study, new chalcone derivatives were synthesized from 4-aminoacetophenone, which were confirmed by spectroscopic methods. The toxic risks of chalcones to humans and the environment were investigated by a web-based platform called ADMETlab. With this program, the possible toxic effects of the compounds on liver, respiratory system, and eyes were evaluated. For the topical insecticidal activity, adult female Caribbean fruit fly, <jats:italic>Anastrepha suspensa</jats:italic>, was targeted. Results of the toxicity tests showed that chalcone derivatives are effective against female <jats:italic>A. suspensa</jats:italic>. Among the synthesized chalcones, 1-(4-cinnamoylphenyl)-3-(<jats:italic>p</jats:italic>-tolyl)urea (2) exhibited the greatest insecticidal activity, resulting in 73 % mortality at 100 µg/fly after 24 h, whereas other derivatives showed less than 30 % mortality. Our results demonstrate that insecticidal activity may be modulated by the presence of a certain phenyl ring in the structure of derivative 2 and, therefore, has potential for design of efficient chemicals for tephritid fruit fly management.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140834922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Muhammad Naveed, Maida Salah Ud Din, Tariq Aziz, Tayyab Javed, Sana Miraj Khan, Rida Naveed, Ayaz Ali Khan, Metab Alharbi
The common bacterium Escherichia coli has demonstrated potential in the field of biodegradation. E. coli is naturally capable of biodegradation because it carries a variety of enzymes that are essential for the breakdown of different substances. The degradation process is effectively catalyzed by these enzymes. The collaborative effects of E. coli’s aryl sulfotransferase, alkanesulfonate moonoxygenase, and azoreductase enzymes on the breakdown of sulfur dyes from industrial effluents are investigated in this work. ExPASY ProtParam was used to confirm the stability of the enzyme, showing an instability index less than 40. We determined the maximum binding affinities of these enzymes with sulfur dye pollutants – 1-naphthalenesulfonic acid, sulfogene, sulfur green 3, sulfur red 6, sulfur red 1, sulfur yellow 2, thianthrene, thiazone, and thional – using comparative molecular docking. Significantly, the highest binding affinity was shown by monooxygenase (−12.1), whereas aryl sulfotransferase and azoreductase demonstrated significant energies of −11.8 and −11.4, respectively. The interactions between proteins and ligands in the docked complexes were examined. To evaluate their combined effects, co-expression analysis of genes and enzyme bioengineering were carried out. Using aryl sulfotransferase, alkanesulfonate monooxygenase, and azoreductase, this study investigates the enzymatic degradation of sulfur dye pollutants, thereby promoting environmentally friendly and effective sulfur dye pollutant management.
{"title":"Comparative analysis among the degradation potential of enzymes obtained from Escherichia coli against the toxicity of sulfur dyes through molecular docking","authors":"Muhammad Naveed, Maida Salah Ud Din, Tariq Aziz, Tayyab Javed, Sana Miraj Khan, Rida Naveed, Ayaz Ali Khan, Metab Alharbi","doi":"10.1515/znc-2024-0072","DOIUrl":"https://doi.org/10.1515/znc-2024-0072","url":null,"abstract":"The common bacterium <jats:italic>Escherichia coli</jats:italic> has demonstrated potential in the field of biodegradation. <jats:italic>E. coli</jats:italic> is naturally capable of biodegradation because it carries a variety of enzymes that are essential for the breakdown of different substances. The degradation process is effectively catalyzed by these enzymes. The collaborative effects of <jats:italic>E. coli</jats:italic>’s aryl sulfotransferase, alkanesulfonate moonoxygenase, and azoreductase enzymes on the breakdown of sulfur dyes from industrial effluents are investigated in this work. ExPASY ProtParam was used to confirm the stability of the enzyme, showing an instability index less than 40. We determined the maximum binding affinities of these enzymes with sulfur dye pollutants – 1-naphthalenesulfonic acid, sulfogene, sulfur green 3, sulfur red 6, sulfur red 1, sulfur yellow 2, thianthrene, thiazone, and thional – using comparative molecular docking. Significantly, the highest binding affinity was shown by monooxygenase (−12.1), whereas aryl sulfotransferase and azoreductase demonstrated significant energies of −11.8 and −11.4, respectively. The interactions between proteins and ligands in the docked complexes were examined. To evaluate their combined effects, co-expression analysis of genes and enzyme bioengineering were carried out. Using aryl sulfotransferase, alkanesulfonate monooxygenase, and azoreductase, this study investigates the enzymatic degradation of sulfur dye pollutants, thereby promoting environmentally friendly and effective sulfur dye pollutant management.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"48 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140804705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The β-glucosidase enzyme was obtained from Trichoderma koningii Oudem. NRRL 54330 under optimal conditions by solid substrate fermentation (SSF) using corn cobs as substrate. The enzyme was purified by two-step procedures, ammonium sulphate precipitation and cefarose-4B-l-tyrosine-1-naphthylamine hydrophobic interaction chromatography, followed by biochemical and kinetic characterisation. The β-glucosidase was obtained from T. koningii using ground corn cob as substrate and Na2HPO4, pH 9, as humidification medium. The optimum conditions for enzyme production by SSF were 30 °C and 6 days. The purification efficiency of the obtained β-glucosidase was calculated to be 22.56-fold with a yield of 73.51 %. In the determination of β-glucosidase activity, p-nitrophenyl-β-d-glucopyranoside (pNPG) substrate was used, and the optimum pH and temperature values at which β-glucosidase showed high activity were determined to be pH 3.0 and 75 °C. The purity of the enzyme and the presence/number of subunits were checked using two different electrophoretic methods, SDS-PAGE and NATIVE-PAGE electrophoretic methods. The Km and Vmax values of the purified enzyme were determined to be 0.16 mM and 2000 EU respectively. It was also found that d-(+)-glucose and δ-gluconolactone inhibitors exhibited competitive inhibition of β-glucosidase in the presence of pNPG.
β-葡萄糖苷酶是以玉米芯为底物，在最佳条件下通过固体底物发酵（SSF）从 Trichoderma koningii Oudem.NRRL 54330 中获得。该酶通过硫酸铵沉淀和头孢糖-4B-l-酪氨酸-1-萘胺疏水相互作用色谱两步法纯化，然后进行生化和动力学表征。以磨碎的玉米芯为底物，以 pH 值为 9 的 Na2HPO4 为加湿介质，从 T. koningii 中获得了 β-葡萄糖苷酶。SSF 产酶的最佳条件是 30 °C 和 6 天。经计算，所获得的 β-葡萄糖苷酶的纯化效率为 22.56 倍，产率为 73.51%。在测定β-葡萄糖苷酶活性时，使用了对硝基苯基-β-d-吡喃葡萄糖苷（pNPG）底物，并确定了β-葡萄糖苷酶显示高活性的最佳 pH 值和温度值为 pH 3.0 和 75 ℃。使用两种不同的电泳方法（SDS-PAGE 和 NATIVE-PAGE 电泳方法）检测了酶的纯度和亚基的存在/数量。经测定，纯化酶的 K m 和 V max 值分别为 0.16 mM 和 2000 EU。研究还发现，在 pNPG 的存在下，d-(+)-葡萄糖和 δ-葡萄糖酸内酯抑制剂对 β-葡萄糖苷酶有竞争性抑制作用。
{"title":"Production, purification, and determination of the biochemical properties of β-glucosidase in Trichoderma koningii via solid substrate fermentation","authors":"Selma Çelen Yücetürk, Ayşe Dilek Azaz","doi":"10.1515/znc-2024-0026","DOIUrl":"https://doi.org/10.1515/znc-2024-0026","url":null,"abstract":"The β-glucosidase enzyme was obtained from <jats:italic>Trichoderma koningii</jats:italic> Oudem. NRRL 54330 under optimal conditions by solid substrate fermentation (SSF) using corn cobs as substrate. The enzyme was purified by two-step procedures, ammonium sulphate precipitation and cefarose-4B-<jats:sc>l</jats:sc>-tyrosine-1-naphthylamine hydrophobic interaction chromatography, followed by biochemical and kinetic characterisation. The β-glucosidase was obtained from <jats:italic>T. koningii</jats:italic> using ground corn cob as substrate and Na<jats:sub>2</jats:sub>HPO<jats:sub>4</jats:sub>, pH 9, as humidification medium. The optimum conditions for enzyme production by SSF were 30 °C and 6 days. The purification efficiency of the obtained β-glucosidase was calculated to be 22.56-fold with a yield of 73.51 %. In the determination of β-glucosidase activity, <jats:italic>p</jats:italic>-nitrophenyl-β-<jats:sc>d</jats:sc>-glucopyranoside (<jats:italic>p</jats:italic>NPG) substrate was used, and the optimum pH and temperature values at which β-glucosidase showed high activity were determined to be pH 3.0 and 75 °C. The purity of the enzyme and the presence/number of subunits were checked using two different electrophoretic methods, SDS-PAGE and NATIVE-PAGE electrophoretic methods. The <jats:italic>K</jats:italic> <jats:sub>m</jats:sub> and <jats:italic>V</jats:italic> <jats:sub>max</jats:sub> values of the purified enzyme were determined to be 0.16 mM and 2000 EU respectively. It was also found that <jats:sc>d</jats:sc>-(+)-glucose and δ-gluconolactone inhibitors exhibited competitive inhibition of β-glucosidase in the presence of <jats:italic>p</jats:italic>NPG.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140806779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
About 10 million people are diagnosed with cancer each year. Globally, it is the second leading cause of death after heart disease, and by 2035, the death toll could reach 14.6 million. Several drugs and treatments are available to treat cancer, but survival rates remain low. Many studies in recent years have shown that plant-derived monoterpenes, particularly geraniol and citral, are effective against various cancers, including breast, liver, melanoma, endometrial, colon, prostate, and skin cancers. This trend has opened new possibilities for the development of new therapeutics or adjuvants in the field of cancer therapy. These monoterpenes can improve the efficacy of chemotherapy by modulating many signaling molecules and pathways within tumors. Analysis of reports on the anticancer effects published in the past 5 years provided an overview of the most important results of these and related properties. Also, the molecular mechanisms by which they exert their anticancer effects in cell and animal studies have been explained. Therefore, this review aims to highlight the scope of geraniol and citral as complementary or alternative treatment options in cancer therapy.
{"title":"Geraniol and citral: recent developments in their anticancer credentials opening new vistas in complementary cancer therapy","authors":"Gauri Srivastava, Esha Mukherjee, Ruchika Mittal, Deepak Ganjewala","doi":"10.1515/znc-2023-0150","DOIUrl":"https://doi.org/10.1515/znc-2023-0150","url":null,"abstract":"About 10 million people are diagnosed with cancer each year. Globally, it is the second leading cause of death after heart disease, and by 2035, the death toll could reach 14.6 million. Several drugs and treatments are available to treat cancer, but survival rates remain low. Many studies in recent years have shown that plant-derived monoterpenes, particularly geraniol and citral, are effective against various cancers, including breast, liver, melanoma, endometrial, colon, prostate, and skin cancers. This trend has opened new possibilities for the development of new therapeutics or adjuvants in the field of cancer therapy. These monoterpenes can improve the efficacy of chemotherapy by modulating many signaling molecules and pathways within tumors. Analysis of reports on the anticancer effects published in the past 5 years provided an overview of the most important results of these and related properties. Also, the molecular mechanisms by which they exert their anticancer effects in cell and animal studies have been explained. Therefore, this review aims to highlight the scope of geraniol and citral as complementary or alternative treatment options in cancer therapy.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"100 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140630087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shoaib Khan, Rafaqat Hussain, Yousaf Khan, Tayyiaba Iqbal, Saeed Anwar, Tariq Aziz, Metab Alharbi
The current study details a sequence of sequential reactions for synthesizing bis-indole-based triazine bearing thiazole derivatives. Several steps were involved in the synthesis of bis-indole-based triazine bearing thiazole derivative. The synthetic reactions were monitored via thin-layer chromatography (TLC). Synthesized compounds were characterized using various spectroscopic techniques, including 1H NMR, 13C NMR, and HR-EIMS. The inhibitory activity against urease enzyme of these synthesized compounds was compared with that of thiourea, a standard drug (IC50 = 9.30 ± 0.20 µM). A range of inhibitory potencies were observed for the synthesized compounds, ranging from moderate to excellent, as follows (IC50 = 5.10 ± 0.40 µM to 29.80 ± 0.20 µM). Analyzing the structure–activity relationship (SAR) provided insight into the results, showing that different substituents had different effects on aromatic rings. Several compounds displayed outstanding inhibitory properties (among those tested were 1, 2, 4, 5, and 6 with IC50 = 6.30 ± 0.80, 5.10 ± 0.40, 5.90 ± 0.50, 8.20 ± 0.10, 8.90 ± 0.60 µM, respectively). Anti-urease evaluation of all the synthesized derivatives was conducted in which the selected compounds have shown remarkable potency compared with the standard drug thiourea (IC50 = 9.30 ± 0.20 µM). Molecular docking analysis was carried out for investigating the better binding sites and distance of the derivatives. Moreover, the drug-like properties were explored by the ADME attributes of the synthesized analogs.
{"title":"In vitro enzymatic, in silico ADME and molecular docking based analysis for the identification of novel bis-indole containing triazine–thiazole hybrids derivatives as promising urease inhibitors","authors":"Shoaib Khan, Rafaqat Hussain, Yousaf Khan, Tayyiaba Iqbal, Saeed Anwar, Tariq Aziz, Metab Alharbi","doi":"10.1515/znc-2024-0061","DOIUrl":"https://doi.org/10.1515/znc-2024-0061","url":null,"abstract":"The current study details a sequence of sequential reactions for synthesizing bis-indole-based triazine bearing thiazole derivatives. Several steps were involved in the synthesis of bis-indole-based triazine bearing thiazole derivative. The synthetic reactions were monitored via thin-layer chromatography (TLC). Synthesized compounds were characterized using various spectroscopic techniques, including <jats:sup>1</jats:sup>H NMR, <jats:sup>13</jats:sup>C NMR, and HR-EIMS. The inhibitory activity against urease enzyme of these synthesized compounds was compared with that of thiourea, a standard drug (IC<jats:sub>50</jats:sub> = 9.30 ± 0.20 µM). A range of inhibitory potencies were observed for the synthesized compounds, ranging from moderate to excellent, as follows (IC<jats:sub>50</jats:sub> = 5.10 ± 0.40 µM to 29.80 ± 0.20 µM). Analyzing the structure–activity relationship (SAR) provided insight into the results, showing that different substituents had different effects on aromatic rings. Several compounds displayed outstanding inhibitory properties (among those tested were 1, 2, 4, 5, and 6 with IC<jats:sub>50</jats:sub> = 6.30 ± 0.80, 5.10 ± 0.40, 5.90 ± 0.50, 8.20 ± 0.10, 8.90 ± 0.60 µM, respectively). Anti-urease evaluation of all the synthesized derivatives was conducted in which the selected compounds have shown remarkable potency compared with the standard drug thiourea (IC<jats:sub>50</jats:sub> = 9.30 ± 0.20 µM). Molecular docking analysis was carried out for investigating the better binding sites and distance of the derivatives. Moreover, the drug-like properties were explored by the ADME attributes of the synthesized analogs.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"118 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140623448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pancreatic cancer is a fatal illness caused by mutations in multiple genes. Pancreatic cancer damages the organ that helps in digestion, resulting in symptoms including fatigue, bloating, and nausea. The use of medicinal plants has been crucial in the treatment of numerous disorders. The medicinal plant Calliandra Harrisi has been widely exploited for its possibilities in biology and medicine. The current study aimed to assess the biopotential of biologically active substances against pancreatic cancer. The GC-MS data of these phytochemicals from Calliandra Harrisi were further subjected to computational approaches with pancreatic cancer genes to evaluate their potential as therapeutic candidates. Molecular docking analysis revealed that N-[Carboxymethyl] maleamic acid is the leading molecule responsible for protein denaturation inhibition, having the highest binding affinity of 6.8 kJ/mol among all other compounds with KRAS inflammatory proteins. Furthermore, ADMET analysis and Lipinski’s rule validation were also performed revealing its higher absorption in the gastrointestinal tract. The results of the hepatotoxicity test demonstrated that phytochemicals are non-toxic, safe to use, and do not cause necrosis, fibrosis, or vacuolar degeneration even at excessive levels. Calliandra Harrisi has phytoconstituents that have a variety of pharmacological uses in consideration.
{"title":"Investigating the anti-cancer compounds from Calliandra harrisii for precision medicine in pancreatic cancer via in-silico drug design and GC-MS analysis","authors":"Muhammad Naveed, Imran Ali, Tariq Aziz, Khushbakht Javed, Ayesha Saleem, Nimra Hanif, Metab Alharbi","doi":"10.1515/znc-2024-0057","DOIUrl":"https://doi.org/10.1515/znc-2024-0057","url":null,"abstract":"Pancreatic cancer is a fatal illness caused by mutations in multiple genes. Pancreatic cancer damages the organ that helps in digestion, resulting in symptoms including fatigue, bloating, and nausea. The use of medicinal plants has been crucial in the treatment of numerous disorders. The medicinal plant <jats:italic>Calliandra Harrisi</jats:italic> has been widely exploited for its possibilities in biology and medicine. The current study aimed to assess the biopotential of biologically active substances against pancreatic cancer. The GC-MS data of these phytochemicals from <jats:italic>Calliandra Harrisi</jats:italic> were further subjected to computational approaches with pancreatic cancer genes to evaluate their potential as therapeutic candidates. Molecular docking analysis revealed that N-[Carboxymethyl] maleamic acid is the leading molecule responsible for protein denaturation inhibition, having the highest binding affinity of 6.8 kJ/mol among all other compounds with <jats:italic>KRAS</jats:italic> inflammatory proteins. Furthermore, ADMET analysis and Lipinski’s rule validation were also performed revealing its higher absorption in the gastrointestinal tract. The results of the hepatotoxicity test demonstrated that phytochemicals are non-toxic, safe to use, and do not cause necrosis, fibrosis, or vacuolar degeneration even at excessive levels. <jats:italic>Calliandra Harrisi</jats:italic> has phytoconstituents that have a variety of pharmacological uses in consideration.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140623446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yaseen A. Al-Soud, Sondos O. Al-Sawakhnah, Raed A. Al-Qawasmeh, Najim A. Al-Masoudi, Ala’a H. Al-Ahmad, Lamiaa Al-Maliki, Lasse van Geelen, Rainer Kalscheuer, Bahjat A. Saeed, Amneh Shtaiwi, Holger Stark
A new series of 4-nitroimidazole bearing aryl piperazines 7–16, tetrazole 17 and 1,3,4-thiadiazole 18 derivatives was synthesized. All derivatives were screened for their anticancer activity against eight diverse human cancer cell lines (Capan-1, HCT-116, LN229, NCI–H460, DND-41, HL-60, K562, and Z138). Compound 17 proved the most potent compound of the series inhibiting proliferation of most of the selected human cancer cell lines with IC50 values in the low micromolar range. In addition, compound 11 exhibited IC50 values ranging 8.60–64.0 μM against a selection of cancer cell lines. These findings suggest that derivative 17 can potentially be a new lead compound for further development of novel antiproliferative agents. Additionally, 17–18 were assessed for their antibacterial and antituberculosis activity. Derivatives 17 and 18 were the most potent compounds of this series against both Staphylococcus aureus strain Wichita and a methicillin resistant strain of S. aureus (MRSA), as well as against Mycobacterium tuberculosis strain mc26230. The antiviral activity of 7–18 was also evaluated against diverse viruses, but no activity was detected. The docking study of compound 17 with putative protein targets in acute myeloid leukemia had been studied. Furthermore, the molecular dynamics simulation of 17 and 18 had been investigated.
{"title":"Novel 4-nitroimidazole analogues: synthesis, in vitro biological evaluation, in silico studies, and molecular dynamics simulation","authors":"Yaseen A. Al-Soud, Sondos O. Al-Sawakhnah, Raed A. Al-Qawasmeh, Najim A. Al-Masoudi, Ala’a H. Al-Ahmad, Lamiaa Al-Maliki, Lasse van Geelen, Rainer Kalscheuer, Bahjat A. Saeed, Amneh Shtaiwi, Holger Stark","doi":"10.1515/znc-2023-0146","DOIUrl":"https://doi.org/10.1515/znc-2023-0146","url":null,"abstract":"A new series of 4-nitroimidazole bearing aryl piperazines 7–16, tetrazole 17 and 1,3,4-thiadiazole 18 derivatives was synthesized. All derivatives were screened for their anticancer activity against eight diverse human cancer cell lines (Capan-1, HCT-116, LN229, NCI–H460, DND-41, HL-60, K562, and Z138). Compound 17 proved the most potent compound of the series inhibiting proliferation of most of the selected human cancer cell lines with IC<jats:sub>50</jats:sub> values in the low micromolar range. In addition, compound 11 exhibited IC<jats:sub>50</jats:sub> values ranging 8.60–64.0 μM against a selection of cancer cell lines. These findings suggest that derivative 17 can potentially be a new lead compound for further development of novel antiproliferative agents. Additionally, 17–18 were assessed for their antibacterial and antituberculosis activity. Derivatives 17 and 18 were the most potent compounds of this series against both <jats:italic>Staphylococcus aureus</jats:italic> strain Wichita and a methicillin resistant strain of <jats:italic>S. aureus</jats:italic> (MRSA), as well as against <jats:italic>Mycobacterium tuberculosis</jats:italic> strain mc<jats:sup>2</jats:sup>6230. The antiviral activity of 7–18 was also evaluated against diverse viruses, but no activity was detected. The docking study of compound 17 with putative protein targets in acute myeloid leukemia had been studied. Furthermore, the molecular dynamics simulation of 17 and 18 had been investigated.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"44 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140590623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Wood decomposing ascomycetes and basidiomycetes group of fungi are the most valuable microbes on the earth’s ecosystem that recycles the source of carbon; therefore, they are essential for the biorefinery industries. To understand the robustness of the enzymes and their metabolic pathways in the fungal system, label-free quantification of the total proteins was performed. The fungi showed a comparable quantity of protein abundance [Trichoderma citrinoviride (285), Thermoascus aurantiacus (206), Ganoderma lucidum MDU-7 (102), G. lucidum (242)]. Differentially regulated proteins of ascomycetes and basidiomycetes were analyzed, and their heatmap shows upregulated and downregulated proteins [25 differentially expressed proteins in T. citrinoviride (8.62 % up-regulated and 91.37 % down-regulated) and G. lucidum (5.74 % up-regulated and 94.25 % down-regulated)] by using the normalized peptide-spectrum match (PSMs) and log2fold change. These proteins were similarly matched to the carbohydrate active enzymes family (CAZymes) like glycoside hydrolase (GH family), carbohydrate-binding module (CBM family) with auxiliary activities, and also involved in the hydrolysis of carbohydrate, lignin, xylan, polysaccharides, peptides, and oxido-reductase activity that helps in antioxidant defense mechanism. The lignocellulolytic enzymes from two different divisions of fungi and proteomics studies gave a better understanding of carbon recycling and multi-product lignocellulosic biorefinery processes.
{"title":"Comparison of lignocellulosic enzymes and CAZymes between ascomycetes (Trichoderma) and basidiomycetes (Ganoderma) species: a proteomic approach","authors":"Akshay Shankar, Kavish Kumar Jain, Ramesh Chander Kuhad, Krishna Kant Sharma","doi":"10.1515/znc-2023-0125","DOIUrl":"https://doi.org/10.1515/znc-2023-0125","url":null,"abstract":"Wood decomposing ascomycetes and basidiomycetes group of fungi are the most valuable microbes on the earth’s ecosystem that recycles the source of carbon; therefore, they are essential for the biorefinery industries. To understand the robustness of the enzymes and their metabolic pathways in the fungal system, label-free quantification of the total proteins was performed. The fungi showed a comparable quantity of protein abundance [<jats:italic>Trichoderma citrinoviride</jats:italic> (285), <jats:italic>Thermoascus aurantiacus</jats:italic> (206), <jats:italic>Ganoderma lucidum</jats:italic> MDU-7 (102), <jats:italic>G. lucidum</jats:italic> (242)]. Differentially regulated proteins of ascomycetes and basidiomycetes were analyzed, and their heatmap shows upregulated and downregulated proteins [25 differentially expressed proteins in <jats:italic>T. citrinoviride</jats:italic> (8.62 % up-regulated and 91.37 % down-regulated) and <jats:italic>G. lucidum</jats:italic> (5.74 % up-regulated and 94.25 % down-regulated)] by using the normalized peptide-spectrum match (PSMs) and log2fold change. These proteins were similarly matched to the carbohydrate active enzymes family (CAZymes) like glycoside hydrolase (GH family), carbohydrate-binding module (CBM family) with auxiliary activities, and also involved in the hydrolysis of carbohydrate, lignin, xylan, polysaccharides, peptides, and oxido-reductase activity that helps in antioxidant defense mechanism. The lignocellulolytic enzymes from two different divisions of fungi and proteomics studies gave a better understanding of carbon recycling and multi-product lignocellulosic biorefinery processes.","PeriodicalId":23894,"journal":{"name":"Zeitschrift für Naturforschung C","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138632084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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