Pharmacological Research - Natural Products最新文献

{"title":"Piper longum (Linn.) fruit mitigates diabetic nephropathy: Insights from in vitro, in vivo, and microarray studies","authors":"Kanhaiya Lal ,&nbsp;Muhammed Amanat ,&nbsp;Tanya Gupta,&nbsp;Randhir Singh","doi":"10.1016/j.prenap.2025.100242","DOIUrl":"10.1016/j.prenap.2025.100242","url":null,"abstract":"<div><div><em>Piper longum</em> (Linn.) is familiar for its antioxidant and anti-inflammatory properties, both of which play a crucial role in mitigating diabetic nephropathy (DN). However, its renoprotective potential has not been extensively studied. Therefore, current study explores the protective effects of <em>Piper longum</em> hydro-alcoholic extract (PLHA) in streptozotocin (STZ)-induced DN in rats through <em>in vitro</em>, <em>in vivo</em>, and computational analyses. Oral doses of PLHA (100, 200, and 400 mg/kg) were administered for 60 days. GC-MS analysis identified key phytoconstituents, and biochemical as well as histopathological evaluations were conducted to assess renal function and tissue injury. <em>In vitro</em> assays demonstrated the antioxidant potential of PLHA, while <em>in vivo</em> studies showed improvements in blood glucose levels, body weight, urinary output, and renal biomarkers, likely due to its antioxidant and anti-inflammatory properties. Moreover, histopathological analysis confirmed reduced renal damage in treated groups. <em>In silico</em> studies identified albumin (ALB) as a key molecular target, suggesting a potential mechanism for the nephroprotective effects of PLHA. These findings indicate that PLHA may serve as a promising therapeutic agent for preventing the progression of DN. Further clinical studies are needed to validate its efficacy.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100242"},"PeriodicalIF":0.0,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143886372","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}

{"title":"Phytoprospection, ethnomedicine, phytochemistry, and pharmacological potentials of Solanum torvum Swartz: A comprehensive phytotherapeutic review","authors":"Abbas Alam Choudhury ,&nbsp;Nasima Aktar Choudhury ,&nbsp;Anil Bhattarai ,&nbsp;Sivaraman Dhanasekaran ,&nbsp;Devi Rajeswari V.","doi":"10.1016/j.prenap.2025.100237","DOIUrl":"10.1016/j.prenap.2025.100237","url":null,"abstract":"<div><div>Phytotherapy has been a cornerstone of traditional medicine for millennia and has gained increased recognition. Recent phytomedicine research emphasizes plant medicinal benefits, prioritizing natural product chemistry in novel drug development. Natural products are increasingly popular for treating various diseases, considered safer than pharmacotherapy due to fewer adverse effects. Moreover, natural compounds from plants offer abundant bioactive compounds, making them promising alternative medicines. Solanum torvum Swartz is one such plant from the Solanaceae family, traditionally used for both food and medicine. Its leaves, fruits, roots, and other parts are known for their ethnomedicinal properties. It contains flavonoids, alkaloids, saponins, glycosides, and tannins, etc. These bioactive compounds play a key role in phytotherapy research as alternative medicine. Although multiple pharmacological studies have shown Solanum torvum Sw. has anti-cancer, anti-diabetic, antimicrobial, antifungal, and antioxidant properties. However, partial validation of ethnomedicinal properties with limited pharmacological exploration of S. torvum phytocompounds constrains their potential benefits. Hence, further research is needed, particularly on long-term toxic effects. This review is an effort to compile and update major information on the ethnomedicine, phytochemical, pharmacological, toxicity, and nutritional benefits of Solanum torvum.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100237"},"PeriodicalIF":0.0,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143891676","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}

{"title":"Comparative study of the ameliorating effect of Cyperus esculentus and clomiphene citrate on cadmium-induced toxicity on male reproductive hormones in wistar rats","authors":"Justina Nwandimma Nwangwa ,&nbsp;Ekementeabasi Aniebo Umoh ,&nbsp;Esu Ukpai Enene","doi":"10.1016/j.prenap.2025.100239","DOIUrl":"10.1016/j.prenap.2025.100239","url":null,"abstract":"<div><div>Though herbal remedies have been associated with several functions, the compounds of the herbs and their mechanism of action associated with these functions have always been a task many researchers fail to provide. Such is the case of Cyperus esculentus and its subsequent effect on the reproductive parameters in male animals. This research seeks to ascertain the second messenger signalling pathway through which active compounds of Cyperus esculentus are used to ameliorate toxicity of the reproductive system in rats by assessing hormonal levels of the testis and applying bioinformatics study. Rats of 200–250 g divided into control, cadmium, high-dose cyperus extract (HDCE), low-dose cyperus extract (LDCE), middle-dose cyperus extract (MDCE), and clomid experimental groups (n = 5) were used. All animals were allowed free access to food and water. Except for the control group, others were exposed to a daily 3 g/10 L cadmium chloride solution as their drinking water for the four weeks of administration. HDCE, MDCE, and LDCE received oral Cyperus esculentus ethanolic extract at 3750 mg/kg, 2500 mg/kg, and 1250 mg/kg, respectively, using the previously published LD50 result of 5000 mg/kg. The Clomid group received a solution of Clomid at the standard recommended dose of 2.8 mg/kg. An extract of Cyperus esculentus was assessed for its phytochemical compounds using Gas Chromatography Mass Spectrometry (GCMS) techniques, and compounds with the highest peak area were docked with enzymes of signalling pathways, namely 4UYA (PKC), 4YHJ (PKA), and 5IUZ (PKG). At the end of the administration period, animals were sacrificed in the laboratory using isoflurane anaesthesia. Through cardiac puncture, the serum was extracted for testosterone, FSH, LH, and GnRH assay using ELISA kits. The result of serum testosterone (ng/mL) among the control, cadmium, LDCE, MDCE, HDCE, and Clomid groups in mean ± SD was 1.13 ± 0.02 ng/mL, 0.81 ± 0.08 ng/mL, 0.88 ± 0.09 ng/mL, 0.98 ± 0.10 ng/mL, 1.02 ± 0.07 ng/mL, and 1.09 ± 0.02 ng/mL, respectively. Testosterone levels in the MDCE, HDCE, and Clomid groups were significantly higher than that of Cadmium, whereas those of the MDCE and HDCE were significantly lower than that of the Clomid group at P &lt; 0.05, indicating the ameliorating effect of Clomid and Cyperus esculentus. The same ameliorating results were observed for FSH, LH, and GnRH. A bioinformatics study presented Caryophyllene as the active compound of Cyperus esculentus responsible for its effect following a peak area of 12.47. Furthermore, whereas Clomid showed more affinity and bioactive properties with 4YHJ, caryophyllene binds more with 5IUZ. Therefore, the ameliorating effect of Clomid and Cyperus esculentus through caryophyllene is likely via the cAMP and cGMP second messenger pathways, respectively. Future in vitro studies are required to authenticate these pathways.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100239"},"PeriodicalIF":0.0,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873845","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}

{"title":"Modulation of satiety, lipid metabolism, and insulin sensitivity by triphala and Garcinia cambogia in high-fat diet-induced obese rats","authors":"Vandana Panda ,&nbsp;Ashwini Babar ,&nbsp;S. Sudhamani ,&nbsp;Lal Hingorani ,&nbsp;Amol Deshmukh","doi":"10.1016/j.prenap.2025.100234","DOIUrl":"10.1016/j.prenap.2025.100234","url":null,"abstract":"<div><div>Polyphenol-rich herbs help regulate fat metabolism and reduce inflammation, making them beneficial in combating obesity. This study examines the anti-obesity effects of triphala, an Ayurvedic formulation, and <em>Garcinia cambogia</em>, a tropical fruit extract, in high-fat diet (HFD)-induced obese rats. HPLC analysis showed triphala contained 11.08 % w/w gallic acid (GA), <em>Garcinia cambogia</em> extract had 63.19 % w/w hydroxycitric acid (HCA), and their combination had 15.10 % w/w HCA and 4.43 % w/w GA. LC-MS identified phenolic acids and carbonyl compounds, with GA at <em>m/z</em> 169.10 and HCA at <em>m/z</em> 207.20. For 30 days, HFD-fed rats received triphala (1000 mg/kg), <em>Garcinia cambogia</em> (800 mg/kg), their combination (500 mg/kg each), or the reference drug gemfibrozil (60 mg/kg). All treatments significantly reduced food intake, body weight, abdominal circumference, and BMI compared to HFD-fed controls. They also improved satiety markers (leptin, serotonin) and glucose metabolism by lowering blood glucose, insulin levels, and HOMA-IR. Additionally, lipid profiles improved, mTOR levels decreased, and adiponectin and AMPK levels were restored. Oxidative stress markers (ascorbic acid, GSH, SOD, CAT) were normalized, and histological analysis confirmed these biochemical changes. Triphala, <em>Garcinia cambogia</em>, and their combination effectively mitigated obesity by enhancing satiety, suppressing fat synthesis, accelerating beta-oxidation, boosting energy metabolism, improving glucose tolerance, and reducing inflammation. These findings suggest their potential as natural anti-obesity agents, providing a promising alternative to conventional pharmacological interventions.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100234"},"PeriodicalIF":0.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877387","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}

{"title":"A phenotypic screen identifies xanthohumol and other flavonoids as killers of bladder cancer","authors":"Michael J. Bolt ,&nbsp;Jessica Oceguera ,&nbsp;Alejandra Rivera Tostado ,&nbsp;Christopher D. Candler ,&nbsp;Elina Mosa ,&nbsp;Kazem Safari ,&nbsp;Maureen G. Mancini ,&nbsp;Michael A. Mancini","doi":"10.1016/j.prenap.2025.100236","DOIUrl":"10.1016/j.prenap.2025.100236","url":null,"abstract":"<div><div>Bladder cancer accounts for 4 % of cancer diagnoses in the US. Current treatments primarily involve trans-urethral resection of bladder tumors (TURBT) and immunotherapy with Bacille Calmette-Guerin (BCG). Despite the efficacy of TURBT, issues with residual tumors persist. We chose to utilize Cell Painting to screen a set of 244 flavonoid compounds for bladder cancer cell toxicity. Using multiparametric high content analysis termed SPACe, we discover promising candidates underscoring the potential of flavonoids in targeting bladder cancer cells and elucidating their mechanisms of action. Notably, compounds such as xanthohumol show promise in reducing cancer cell viability by altering lipid metabolism. We further show the effectiveness of hit compounds in subsequent spheroid and chorioallantoic membrane systems. Overall, this research emphasizes the role of innovative screening methods in drug discovery and potential synergistic effects of combining flavonoids with existing therapies like BCG for improved bladder cancer treatment outcomes.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100236"},"PeriodicalIF":0.0,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869716","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}

{"title":"Enhancement of cognitive benefits and anxiolytic effects of scoparone (6,7-dimethoxycoumarin) in a zebrafish (Danio rerio) model of scopolamine-induced anxiety and memory impairment","authors":"Ion Brinza ,&nbsp;Razvan Stefan Boiangiu ,&nbsp;Iasmina Honceriu ,&nbsp;Barbara Budzyńska ,&nbsp;Krystyna Skalicka-Woźniak ,&nbsp;Nesrine El Sayed ,&nbsp;Lucian Hritcu","doi":"10.1016/j.prenap.2025.100232","DOIUrl":"10.1016/j.prenap.2025.100232","url":null,"abstract":"<div><div>Scoparone (6,7-dimethoxycoumarin) is a natural coumarin found especially in plants of the genus <em>Scoparia</em> (Asteraceae) and has been studied in the context of traditional Chinese medicine. Scoparone is supposed to have anti-inflammatory, antioxidant, and potentially neuroprotective properties, which could make this coumarin a possible candidate for the treatment of neurodegenerative diseases. In this study, the impact of scoparone (3 μg/L and 6 μg/L) on cognitive impairment and oxidative stress in a zebrafish (<em>Danio rerio</em>) model affected by scopolamine (100 μM) was assessed. Zebrafish behavior was investigated using the novel tank diving test, the novel approach test, the Y-maze test, and the novel object recognition test. Also, the activity of acetylcholinesterase and the level of oxidative stress in the brain were evaluated. In addition, <em>in silico</em> prediction of the pharmacokinetic properties of scopolamine, galantamine, and scoparone was performed. The obtained results showed that scoparone can improve memory performance, decrease scopolamine-induced anxiety in behavioral tests, reduce oxidative stress at the brain level, and decrease acetylcholinesterase activity. These results highlighted the potential of using scoparone in ameliorating memory deficits and reducing brain oxidative stress associated with the development of cognitive disorders, including Alzheimer’s disease.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100232"},"PeriodicalIF":0.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143870483","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}

{"title":"Pro-oxidative effects of green tea polyphenols in Brugia malayi microfilariae: A mechanistic study","authors":"Sneha V. Hande ,&nbsp;Suraj Wagh ,&nbsp;Priyanka S. Bhoj ,&nbsp;Kalyan Goswami ,&nbsp;Vijay J. Upadhye ,&nbsp;Mukesh Chandra Sharma ,&nbsp;Sunil Tulshiram Hajare","doi":"10.1016/j.prenap.2025.100235","DOIUrl":"10.1016/j.prenap.2025.100235","url":null,"abstract":"<div><div>The study investigated the redox mechanism of green tea extract's anti-microfilarial activity and therapeutic safety against <em>Brugia malayi</em> microfilariae and Human peripheral blood mononuclear cells (PBMCs), while measuring polyphenol content. One variant of green tea extract, showing higher polyphenols content and lower IC₅₀/IC₁₀₀ value, was selected for mechanistic study. Oxidative stress was assessed by estimation of reduced glutathione and protein carbonylation. The reversal of anti-filarial effect was assessed by the pre-treatment of green tea treated microfilariae with reduced glutathione (GSH). AO-EB staining, MTT assay, cytochrome c estimation and PARP assay were performed for detecting the apoptotic mechanism. Green tea extract's anti-microfilarial activity was reduced by polyphenol depletion, leading to increased protein carbonylation and decreased GSH levels in treated microfilariae compared to untreated control. Green tea extract, rich in polyphenols, induces oxidative stress and apoptosis through mitochondrial pathway involvement, reversing anti-microfilarial effects and promoting MTT reduction and cytochrome c release.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100235"},"PeriodicalIF":0.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143870484","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}

{"title":"Quercetin from Parinari curatellifolia planch.ex benth differentially regulates Drosophila insulin-like peptides II and V in hyperglycaemic flies","authors":"Simeon Omale ,&nbsp;John C. Aguiyi ,&nbsp;Gwyn W. Gould ,&nbsp;Aboi J.K. Madaki ,&nbsp;Taiwo E. Alemika ,&nbsp;Titilayo O. Johnson ,&nbsp;Pam D. Luka ,&nbsp;Chuwang J. Nyam ,&nbsp;Nnaemeka E. Nnadi ,&nbsp;Francis M. Agwom ,&nbsp;Uchechukwu Ohaeri ,&nbsp;Sunshine O. Ochala ,&nbsp;Patricia T. Clement ,&nbsp;John A. Parkinson","doi":"10.1016/j.prenap.2025.100231","DOIUrl":"10.1016/j.prenap.2025.100231","url":null,"abstract":"<div><div><em>Parinari curatellifolia</em> Planch.ex Benth is utilised for the treatment of diabetes in Sub-Saharan Africa. However, the molecular mechanism of action and bioactive compounds are not fully known. While the current management of diabetes is efficacious, limitations still exist. The purpose of this study is to characterise the hypoglycaemic principle(s) of <em>Parinari curatellifolia</em> (PC) and its mechanism in Drosophila insulin-like peptide (DILP) gene expression. The solvent fractions from the leaf of PC were evaluated for hypoglycaemic effects and compared with metformin and glibenclamide (standard drugs) in type 2 diabetic <em>Drosophila melanogaster</em> (DM). We used column chromatography and gel-filtration techniques to obtain a pure sample. Bruker AVANCE-II+ 600 MHz and AVANCE NEO 800 MHz NMR spectrometers were used to characterise the pure compound. The samples were run in duplicate for DILP2, DILP3, and DILP5 gene expression on BioRAD CFX96 RealTime PCR. Ethyl acetate fraction was as effective as metformin and glibenclamide in reducing the hyperglycaemic state in diabetic flies and a 50 % decrease (<em>p &lt; 0.05</em>) in the glucose compared to the diabetic untreated (DU) control flies. The bioactive compounds of PC exhibit a 40 % and 70 % increase (<em>p &lt; 0.05</em>) in DILP2 and DILP5 gene expression, respectively. The pure sample was characterized, and designated as Quercetin, a flavonol with molecular formula C₁₅H₁₀O₇. Quercetin from the leaf of <em>P. curatellifola</em> exhibits hypoglycaemic effects and increased DILP2 and DILP5 gene expression in diabetic DM like metformin and glibenclamide antidiabetics. This insight could guide drug development in the management of type 2 diabetes.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100231"},"PeriodicalIF":0.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865064","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}

{"title":"Andrographolide safeguards neurons in an oxygen glucose deprivation (OGD) model through modulating the JNK3/Cyt-c/caspase pathway","authors":"Ravi Kumar Rajan ,&nbsp;Muthiah Ramanathan","doi":"10.1016/j.prenap.2025.100230","DOIUrl":"10.1016/j.prenap.2025.100230","url":null,"abstract":"<div><div>Ischemic stroke occurs due to an interruption in cerebral blood flow, leading to oxygen-glucose deprivation and subsequent neuronal injury. This triggers apoptotic and inflammatory pathways, exacerbating brain damage. Among key regulators of neuronal apoptosis, c-Jun N-terminal kinase 3 (JNK3) plays a crucial role in stroke-induced neurodegeneration. While JNK3 inhibition has been proposed as a neuroprotective strategy, no specific JNK3 inhibitor has been approved for stroke therapy. Moreover, no studies have explored the role of andrographolide in mitigating JNK3 protein expression and its neuroprotective potential. In this study, we systematically screened 190 terpenoids against JNK3 using virtual screening and identified andrographolide as the most promising candidate based on molecular docking (-8.486 kcal/mol) and MMGB/SA binding energy (-102.03 kcal/mol). A JNK kinase assay confirmed andrographolide’s preferential inhibition of JNK3 over its isoforms, JNK1 and JNK2. Under hypoxic conditions, andrographolide exhibited neuroprotective effects comparable to SP600125, a standard JNK3 inhibitor. Additionally, caspase-3 and −9 assays demonstrated a concentration-dependent reduction in apoptotic markers, corroborated by Western blot analysis showing JNK3 downregulation. Molecular interaction studies further validated andrographolide’s direct binding to JNK3. By integrating computational, biochemical, and molecular approaches, our study provides the first evidence that andrographolide mitigates hypoxia-induced neuronal apoptosis by inhibiting the JNK3/cyt-c/caspase pathway. These findings highlight andrographolide’s potential as a neuroprotective agent for ischemic stroke and warrant further preclinical validation.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100230"},"PeriodicalIF":0.0,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833855","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}

{"title":"Evaluation of antiviral potential of Cinchona officinalis derived compounds against COVID-19 and human hepatitis B: An in silico molecular docking and molecular dynamics simulation study","authors":"Emmanuel Kitete Mulongo ,&nbsp;Aristote Matondo ,&nbsp;Koto-Te-Nyiwa Ngbolua ,&nbsp;Pius Tshimankinda Mpiana","doi":"10.1016/j.prenap.2025.100229","DOIUrl":"10.1016/j.prenap.2025.100229","url":null,"abstract":"<div><div>COVID-19 has caused 6.95 million deaths with multiple variants. Hepatitis B virus is continuously killing millions of people per year. This study aims to evaluate the anti-COVID-19 and anti-viral Hepatitis B potential of bioactive compounds identified within <em>Cinchona officinalis</em> using in silico methods. Two receptors were targeted per virus: the SARS-CoV-2 main protease (Mpro) and the SARS-CoV-2 RNA-dependent RNA polymerase (Rdrp) for COVID-19, the human hepatitis B virus capsid (HBCAG) and 4-DNA-damage-binding protein 1 (DDB1) HBx. After molecular docking, Cyanidin 3-O-rutinoside, Cinchophyllamine, and Cinchophylline were the three lead hits against COVID-19 and Hepatitis B virus. The molecular dynamics simulations (MDS) between Mpro and Cyanidin 3-O-rutinoside have shown normal fluctuations, stability of the ligand in the binding pocket, multiple contacts between the ligand and receptor residues, and rGyr, MolSA, SASA, and PSA within the recommended range while the MDS between Cinchophylline and HBCAG have shown high fluctuations.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"7 ","pages":"Article 100229"},"PeriodicalIF":0.0,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838430","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}