Murraya koenigii (MK), a medicinal plant long esteemed in traditional Asian medicine, is rich in pharmacologically active constituents, particularly carbazole alkaloids (e.g., mahanine, koenimbine, girinimbine), flavonoids (e.g., myricetin, quercetin), and terpenoids. These compounds exert potent anticancer effects, especially against breast cancer, by inducing apoptosis, inhibiting metastasis, and modulating oxidative stress and inflammation. Mahanine has been shown to downregulate CDK4/6 and estrogen receptor-α, while koenimbine activates cytochrome c-mediated intrinsic apoptosis via caspase-9. MK extracts inhibit multiple oncogenic signaling cascades including NF-κB, PI3K/Akt/mTOR, and MAPK, and suppress proteasomal function and ROS-mediated proliferation. In vitro studies report IC₅₀ values as low as 4.5 µM (mahanimbine) and 6.5 µg/mL (silver nanoparticle-formulated MK extract) against MDA-MB-231 breast cancer cells. In vivo, MK administered at 300 mg/kg significantly reduced tumor burden and elevated apoptotic markers in 7,12-dimethylbenz[a]anthracene (DMBA)-induced rodent models. This review highlights MK’s potential as a low-toxicity adjunctive therapy in breast cancer treatment. Future directions include subtype-specific clinical trials, nanocarrier-based delivery systems, and biomarker-driven therapeutic stratification to facilitate clinical translation.
{"title":"Murraya koenigii as a phytotherapeutic agent in breast cancer: A comprehensive review","authors":"Debalina Bose , Sachin Shetty , Anushree Udupi , Kishore Srinivasan","doi":"10.1016/j.prenap.2025.100487","DOIUrl":"10.1016/j.prenap.2025.100487","url":null,"abstract":"<div><div><em>Murraya koenigii</em> (MK), a medicinal plant long esteemed in traditional Asian medicine, is rich in pharmacologically active constituents, particularly carbazole alkaloids (e.g., mahanine, koenimbine, girinimbine), flavonoids (e.g., myricetin, quercetin), and terpenoids. These compounds exert potent anticancer effects, especially against breast cancer, by inducing apoptosis, inhibiting metastasis, and modulating oxidative stress and inflammation. Mahanine has been shown to downregulate CDK4/6 and estrogen receptor-α, while koenimbine activates cytochrome c-mediated intrinsic apoptosis via caspase-9. MK extracts inhibit multiple oncogenic signaling cascades including NF-κB, PI3K/Akt/mTOR, and MAPK, and suppress proteasomal function and ROS-mediated proliferation. <em>In vitro</em> studies report IC₅₀ values as low as 4.5 µM (mahanimbine) and 6.5 µg/mL (silver nanoparticle-formulated MK extract) against MDA-MB-231 breast cancer cells. <em>In vivo</em>, MK administered at 300 mg/kg significantly reduced tumor burden and elevated apoptotic markers in 7,12-dimethylbenz[<em>a</em>]anthracene (DMBA)-induced rodent models. This review highlights MK’s potential as a low-toxicity adjunctive therapy in breast cancer treatment. Future directions include subtype-specific clinical trials, nanocarrier-based delivery systems, and biomarker-driven therapeutic stratification to facilitate clinical translation.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100487"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145885074","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}
Pub Date : 2026-03-01Epub Date: 2025-12-09DOI: 10.1016/j.prenap.2025.100456
Meixia Yang , Lisha Lyu , Xinyu Wang , Shengying Lin , Ka Wing Leung , Tina Tingxia Dong , Lisong Wang , Karl Wah Keung Tsim
Lichens, which are unique ecosystems formed by fungi and photosynthetic partners like algae or cyanobacteria, hold great potential for drug discovery. This review compiled four decades of research to create the first comprehensive global database of 14,230 lichen species, among which 116 were highlighted for proven medicinal properties. Our spatial analysis identified key regions for therapeutic potential, such as Europe, coastal North America, East Asia, and Oceania, with the Parmeliaceae family was found to contain the most bioactive species. We systematically described 82 lichen-derived metabolites with confirmed pharmacological effects. Depsidones show promise as agents against oxidative stress and cancer; depsides/polysaccharides demonstrate efficacy in modulating neuroinflammation and immune response; and terpenoids contribute to addressing antimicrobial resistance. Cytotoxic, anticancer, anti-tumor, anti-microbial, and antioxidant activities are associated with the largest number of medicinal species. This research bridges traditional knowledge of lichens with modern pharmacology, identifying 195 medicinal species that need further validation for clinical use. We also discussed challenges in translating this knowledge into practice, such as ensuring sustainable biomass, optimizing bioavailability, and ensuring clinical safety, and we suggested lichen-specific guidelines for these processes. As lichen metabolites offer compelling opportunities to tackle pressing global health issues, such as antimicrobial resistance, neurodegenerative disorders, and cancer, we advocate for lichen metabolites as promising solutions for future pharmaceutical development.
{"title":"From biodiversity to clinical translation: A global review of lichen-derived natural products and their pharmacological potential","authors":"Meixia Yang , Lisha Lyu , Xinyu Wang , Shengying Lin , Ka Wing Leung , Tina Tingxia Dong , Lisong Wang , Karl Wah Keung Tsim","doi":"10.1016/j.prenap.2025.100456","DOIUrl":"10.1016/j.prenap.2025.100456","url":null,"abstract":"<div><div>Lichens, which are unique ecosystems formed by fungi and photosynthetic partners like algae or cyanobacteria, hold great potential for drug discovery. This review compiled four decades of research to create the first comprehensive global database of 14,230 lichen species, among which 116 were highlighted for proven medicinal properties. Our spatial analysis identified key regions for therapeutic potential, such as Europe, coastal North America, East Asia, and Oceania, with the Parmeliaceae family was found to contain the most bioactive species. We systematically described 82 lichen-derived metabolites with confirmed pharmacological effects. Depsidones show promise as agents against oxidative stress and cancer; depsides/polysaccharides demonstrate efficacy in modulating neuroinflammation and immune response; and terpenoids contribute to addressing antimicrobial resistance. Cytotoxic, anticancer, anti-tumor, anti-microbial, and antioxidant activities are associated with the largest number of medicinal species. This research bridges traditional knowledge of lichens with modern pharmacology, identifying 195 medicinal species that need further validation for clinical use. We also discussed challenges in translating this knowledge into practice, such as ensuring sustainable biomass, optimizing bioavailability, and ensuring clinical safety, and we suggested lichen-specific guidelines for these processes. As lichen metabolites offer compelling opportunities to tackle pressing global health issues, such as antimicrobial resistance, neurodegenerative disorders, and cancer, we advocate for lichen metabolites as promising solutions for future pharmaceutical development.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100456"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145791690","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}
Menopause is a natural transition in a woman’s life often accompanied by symptoms such as stress, vasomotor disturbances, bone health decline, cognitive challenges, and sleep disruptions. Ashwagandha (Withania somnifera), a valued adaptogen in traditional medicine, has gained attention for its potential to manage these symptoms. This review explores the efficacy and safety of Withania somnifera in addressing menopausal challenges. Key focus areas include its role in reducing stress and anxiety, alleviating vasomotor symptoms like hot flashes and night sweats, enhancing bone health and muscle strength, improving cognitive functions such as memory and mood stability, and promoting better sleep quality. Scientific evidence from clinical and preclinical studies underscores W. somnifera’s adaptogenic and restorative properties. Additionally, this review discusses potential side effects, optimal dosages, and safety considerations, supported by case studies to ensure an informed approach to its therapeutic use. The findings suggest that W. somnifera holds promise as a natural, multi-targeted intervention for improving the quality of life in menopausal women, warranting further research to validate its comprehensive benefits.
{"title":"Efficacy and safety of Withania somnifera (Ashwagandha) in the management of menopausal symptoms","authors":"Acharya Balkrishna , Ankita Kukreti , Nidhi Sharma , Deepika Srivastava , Vedpriya Arya","doi":"10.1016/j.prenap.2025.100478","DOIUrl":"10.1016/j.prenap.2025.100478","url":null,"abstract":"<div><div>Menopause is a natural transition in a woman’s life often accompanied by symptoms such as stress, vasomotor disturbances, bone health decline, cognitive challenges, and sleep disruptions. Ashwagandha (<em>Withania somnifera</em>), a valued adaptogen in traditional medicine, has gained attention for its potential to manage these symptoms. This review explores the efficacy and safety of <em>Withania somnifera</em> in addressing menopausal challenges. Key focus areas include its role in reducing stress and anxiety, alleviating vasomotor symptoms like hot flashes and night sweats, enhancing bone health and muscle strength, improving cognitive functions such as memory and mood stability, and promoting better sleep quality. Scientific evidence from clinical and preclinical studies underscores <em>W. somnifera</em>’s adaptogenic and restorative properties. Additionally, this review discusses potential side effects, optimal dosages, and safety considerations, supported by case studies to ensure an informed approach to its therapeutic use. The findings suggest that <em>W. somnifera</em> holds promise as a natural, multi-targeted intervention for improving the quality of life in menopausal women, warranting further research to validate its comprehensive benefits.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100478"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145885075","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}
Human dental pulp stem cells (hDPSCs) hold significant potential for regenerative therapies because of their capacity to differentiate into multiple cell lineages. However, their application is limited by cellular senescence during expansion in vitro. Honey is an organic product that is known for its pharmacological properties and antioxidant. The effects of honey on anti-aging, proliferation, and cell cycle in human dental pulp stem cells (hDPSCs) have not yet been investigated. This study aimed to explore the impact of honey on cell proliferation and senescence using hDPSC as a platform for screening.
Methods
DPSCs were treated with honey-supplemented cell culture media to investigate its effects on cellular senescence and proliferation. DPSC proliferation was measured using the MTT assay and cell cycle analyses. Beta-galactosidase senescence assay was used to detect senescence.
Results
Honey-supplemented culture media increased DPSC proliferation significantly, as evidenced by MTT assay. Cell cycle analysis indicated an increase in the G2/M phase, preventing DPSCs from entering cell cycle arrest phase. Furthermore, honey at a concentration of 0.5 % reduced the number of senescent-positive cells, as confirmed by beta-galactosidase senescence assay.
Conclusion
Our results demonstrate that honey enhances cell proliferation, regulates the cell cycle by preventing DPSCs from cell cycle arrest, and delays senescence in DPSCs. Overall, this study shows that honey is safe, cost-effective, and has anti-senescence activity in hDPSCs.
{"title":"Honey-induced rejuvenation: Exploring anti-aging effects and stem cell proliferation in human dental pulp stem cells","authors":"Mayuri Bapu Chavan , Ajay Kale , Avinash Kharat , Deepak Chandra Joshi , Payal Pawar , Ramesh Bhonde , Diksha Jindal","doi":"10.1016/j.prenap.2026.100493","DOIUrl":"10.1016/j.prenap.2026.100493","url":null,"abstract":"<div><h3>Background</h3><div>Human dental pulp stem cells (hDPSCs) hold significant potential for regenerative therapies because of their capacity to differentiate into multiple cell lineages. However, their application is limited by cellular senescence during expansion in vitro. Honey is an organic product that is known for its pharmacological properties and antioxidant. The effects of honey on anti-aging, proliferation, and cell cycle in human dental pulp stem cells (hDPSCs) have not yet been investigated. This study aimed to explore the impact of honey on cell proliferation and senescence using hDPSC as a platform for screening.</div></div><div><h3>Methods</h3><div>DPSCs were treated with honey-supplemented cell culture media to investigate its effects on cellular senescence and proliferation. DPSC proliferation was measured using the MTT assay and cell cycle analyses. Beta-galactosidase senescence assay was used to detect senescence.</div></div><div><h3>Results</h3><div>Honey-supplemented culture media increased DPSC proliferation significantly, as evidenced by MTT assay. Cell cycle analysis indicated an increase in the G2/M phase, preventing DPSCs from entering cell cycle arrest phase. Furthermore, honey at a concentration of 0.5 % reduced the number of senescent-positive cells, as confirmed by beta-galactosidase senescence assay.</div></div><div><h3>Conclusion</h3><div>Our results demonstrate that honey enhances cell proliferation, regulates the cell cycle by preventing DPSCs from cell cycle arrest, and delays senescence in DPSCs. Overall, this study shows that honey is safe, cost-effective, and has anti-senescence activity in hDPSCs.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100493"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145926601","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}
Pub Date : 2026-03-01Epub Date: 2026-01-15DOI: 10.1016/j.prenap.2026.100514
A. Ibeyaima , Anupriya Borah , Prasenjit Manna
Local people in India have traditionally used Brassica juncea to treat various permutations. This practice opens a pathway to drug discovery. Drug discovery is one of the major challenges faced during this era globally. In the pipeline of drug discovery, exploring bioactive compounds from the unutilized sources could be an immense contribution. This review is literature survey based compilation of B. juncea and its bioactive compounds in order to validate the bioactive compounds for biomedical applications. This review highlights the importance of bioactive compounds in B. juncea and its health benefits, as well as nutraceutical aspects of B. juncea of India. B. juncea is rich in vitamins, minerals, dietary fiber, chlorophylls, and glucosinolates. The nutraceutical properties of B. juncea have also been reported. Notably B. juncea can be used for plant biofortification. There is an urgent need to explore such unutilized resources for discovering the novel and potential bioactive compound(s) to combat the global issues of human health complications. The findings of this review serve as benchmarks for the development, investigation of active compounds, and utilization of B. juncea, a bio-resource of India, since very limited studies have been reported. The way of consuming B. juncea by different localities has been documented and reported its various health benefits. Further studies are needed for proper documentation through various literature surveys following extensive experimental work in order to validate the presence of potential bioactive compounds in B. juncea.
{"title":"Bioactive compounds in Brassica juncea: A systematic review on biomedical potential and drug discovery pathways","authors":"A. Ibeyaima , Anupriya Borah , Prasenjit Manna","doi":"10.1016/j.prenap.2026.100514","DOIUrl":"10.1016/j.prenap.2026.100514","url":null,"abstract":"<div><div>Local people in India have traditionally used <em>Brassica juncea</em> to treat various permutations. This practice opens a pathway to drug discovery. Drug discovery is one of the major challenges faced during this era globally. In the pipeline of drug discovery, exploring bioactive compounds from the unutilized sources could be an immense contribution. This review is literature survey based compilation of <em>B. juncea</em> and its bioactive compounds in order to validate the bioactive compounds for biomedical applications. This review highlights the importance of bioactive compounds in <em>B. juncea</em> and its health benefits, as well as nutraceutical aspects of <em>B. juncea</em> of India<em>. B. juncea</em> is rich in vitamins, minerals, dietary fiber, chlorophylls, and glucosinolates. The nutraceutical properties of <em>B. juncea</em> have also been reported. Notably <em>B. juncea</em> can be used for plant biofortification. There is an urgent need to explore such unutilized resources for discovering the novel and potential bioactive compound(s) to combat the global issues of human health complications. The findings of this review serve as benchmarks for the development, investigation of active compounds, and utilization of <em>B. juncea</em>, a bio-resource of India, since very limited studies have been reported. The way of consuming <em>B. juncea</em> by different localities has been documented and reported its various health benefits. Further studies are needed for proper documentation through various literature surveys following extensive experimental work in order to validate the presence of potential bioactive compounds in <em>B. juncea</em>.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100514"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977350","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}
Herbal medicine, an essential part of the conventional medicinal system around the world, has greatly helped prevent and cure various diseases since ancient times. Medicinal plants are frequently exploited by conventional medical experts because of their pharmacological abilities. For the pharmaceutical sector and medical professionals, Ocimum sanctum L. is the most important source of drugs. As O. sanctum supports resistance against disease and good health with a unique action of pharmacological effects. Numerous disorders can be effectively treated using secondary metabolites of O. sanctum. Because of its high phenolic content and antioxidant qualities, the extract of this plant shields the body against harm caused by toxins. There has been a constant need to increase its productivity utilizing contemporary technologies because of its extreme demand and low production of secondary metabolites or pharmacological compounds. In order to close this gap, this study offers a thorough examination of the bioactive secondary metabolites such as rosmarinic acid, oleanolic acid, luteolin, ursolic acid and limonene etc. found in O. sanctum, along with the medical advantages. These metabolites have qualities like anti-inflammatory, neuroprotective, anticholinergic, pain-relieving, antibacterial, stress-reducing, antidiabetic, anticancer, liver-protective, ulcer-inhibiting, antifungal, wound-healing and antioxidant. The pharmacological significance of the above-mentioned metabolites has been emphasized in this review article. Additionally, by examining the present literature, this review also focuses on docking and in-silico studies with the goal of identifying research gaps and suggesting future study areas. Using a wide range of secondary metabolites, research based on in silico approaches can forecast potential tangible and possible drug compounds for more effective medications with fewer adverse effects.
{"title":"Insights into therapeutic properties of Ocimum sanctum: Current trends and future prospects","authors":"Priya Yadav , Meheravi Shinde , Ritu Gill , Mohmmad Wahid Ansari , Sarvajeet Singh Gill","doi":"10.1016/j.prenap.2026.100503","DOIUrl":"10.1016/j.prenap.2026.100503","url":null,"abstract":"<div><div>Herbal medicine, an essential part of the conventional medicinal system around the world, has greatly helped prevent and cure various diseases since ancient times. Medicinal plants are frequently exploited by conventional medical experts because of their pharmacological abilities. For the pharmaceutical sector and medical professionals, <em>Ocimum sanctum</em> L. is the most important source of drugs. As <em>O</em>. <em>sanctum</em> supports resistance against disease and good health with a unique action of pharmacological effects. Numerous disorders can be effectively treated using secondary metabolites of <em>O</em>. <em>sanctum</em>. Because of its high phenolic content and antioxidant qualities, the extract of this plant shields the body against harm caused by toxins. There has been a constant need to increase its productivity utilizing contemporary technologies because of its extreme demand and low production of secondary metabolites or pharmacological compounds. In order to close this gap, this study offers a thorough examination of the bioactive secondary metabolites such as rosmarinic acid, oleanolic acid, luteolin, ursolic acid and limonene etc. found in <em>O</em>. <em>sanctum</em>, along with the medical advantages. These metabolites have qualities like anti-inflammatory, neuroprotective, anticholinergic, pain-relieving, antibacterial, stress-reducing, antidiabetic, anticancer, liver-protective, ulcer-inhibiting, antifungal, wound-healing and antioxidant. The pharmacological significance of the above-mentioned metabolites has been emphasized in this review article. Additionally, by examining the present literature, this review also focuses on docking and in-silico studies with the goal of identifying research gaps and suggesting future study areas. Using a wide range of secondary metabolites, research based on in silico approaches can forecast potential tangible and possible drug compounds for more effective medications with fewer adverse effects.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100503"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977480","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}
Pub Date : 2026-03-01Epub Date: 2026-01-16DOI: 10.1016/j.prenap.2026.100516
Benjamin Z. Gbolo , Wafa Ali Eltayb , K.N. Ngbolua , Samah Shabana , Irène Semay , Hamed I. Hamouda , P. Gerbaux , Mohamed Mohsen , Emmanuel M. Kitete , Pius T. Mpiana , Xiling Wang , Pierre Duez , Mohnad Abdalla
Background
Sickle cell disease is a genetic disorder caused by hemoglobin S, and its treatment remains challenging. Compounds that penetrate erythrocytes to stabilize hemoglobin S are potential therapeutic agents. This study evaluated the in silico antisickling activity of 13 isolated flavonoids from Justicia secunda and Moringa oleifera using molecular docking and dynamics.
Methods
Deoxyhemoglobin (3WCU) and human bisphosphoglycerate mutase (3NFY) were used as receptor proteins. Flavonoids were identified via LC-MS/MS in positive and negative modes. Frontier molecular orbital (FMO) analysis, QSAR studies, ADMET profiling, and molecular dynamics simulations (MD) were conducted to assess reactivity, stability, and drug-likeness.
Results
Four compounds (C_3, C_9, C_11, C_12) showed the highest docking activity, with C_11 and C_12 emerging as top ligands. FMO analysis indicated HOMO energies (–5.496 to –5.917 eV) and LUMO energies (–1.139 to –1.468 eV). Water solubility, GI absorption, BBB permeability, and CYP interactions were predicted, with all compounds classified as soluble but low GI absorption and non-BBB permeant. Drug-likeness evaluation showed multiple violations, typical for large flavonoids, while bioavailability scores were 0.17. Medicinal chemistry filters revealed minimal PAINS/Brenk alerts with synthetic accessibility ranging 3.82–7.42. Docking and hydrogen-bond analyses indicated that C_11 and C_12 interacted with key residues of 3WCU and 3NFY. MD simulations and ADMET profiles confirmed the stability and drug-like potential of C_11 and C_12 as promising in silico leads.
Conclusion
In silico analyses suggest that C_11 and C_12 are promising candidates for antisickling drug development, supported by binding affinity, molecular stability, hydrogen-bond interactions, and favorable quantum chemical, physico-chemical, and pharmacokinetic properties.
{"title":"Computational approach by molecular docking and molecular dynamics of compounds from two Congolese medicinal plants as potent antisickling agents","authors":"Benjamin Z. Gbolo , Wafa Ali Eltayb , K.N. Ngbolua , Samah Shabana , Irène Semay , Hamed I. Hamouda , P. Gerbaux , Mohamed Mohsen , Emmanuel M. Kitete , Pius T. Mpiana , Xiling Wang , Pierre Duez , Mohnad Abdalla","doi":"10.1016/j.prenap.2026.100516","DOIUrl":"10.1016/j.prenap.2026.100516","url":null,"abstract":"<div><h3>Background</h3><div>Sickle cell disease is a genetic disorder caused by hemoglobin S, and its treatment remains challenging. Compounds that penetrate erythrocytes to stabilize hemoglobin S are potential therapeutic agents. This study evaluated the <em>in silico</em> antisickling activity of 13 isolated flavonoids from <em>Justicia secunda</em> and <em>Moringa oleifera</em> using molecular docking and dynamics.</div></div><div><h3>Methods</h3><div>Deoxyhemoglobin (3WCU) and human bisphosphoglycerate mutase (3NFY) were used as receptor proteins. Flavonoids were identified via LC-MS/MS in positive and negative modes. Frontier molecular orbital (FMO) analysis, QSAR studies, ADMET profiling, and molecular dynamics simulations (MD) were conducted to assess reactivity, stability, and drug-likeness.</div></div><div><h3>Results</h3><div>Four compounds (C_3, C_9, C_11, C_12) showed the highest docking activity, with C_11 and C_12 emerging as top ligands. FMO analysis indicated HOMO energies (–5.496 to –5.917 eV) and LUMO energies (–1.139 to –1.468 eV). Water solubility, GI absorption, BBB permeability, and CYP interactions were predicted, with all compounds classified as soluble but low GI absorption and non-BBB permeant. Drug-likeness evaluation showed multiple violations, typical for large flavonoids, while bioavailability scores were 0.17. Medicinal chemistry filters revealed minimal PAINS/Brenk alerts with synthetic accessibility ranging 3.82–7.42. Docking and hydrogen-bond analyses indicated that C_11 and C_12 interacted with key residues of 3WCU and 3NFY. MD simulations and ADMET profiles confirmed the stability and drug-like potential of C_11 and C_12 as promising <em>in silico</em> leads.</div></div><div><h3>Conclusion</h3><div><em>In silico</em> analyses suggest that C_11 and C_12 are promising candidates for antisickling drug development, supported by binding affinity, molecular stability, hydrogen-bond interactions, and favorable quantum chemical, physico-chemical, and pharmacokinetic properties.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100516"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026154","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}
Pub Date : 2026-03-01Epub Date: 2026-01-30DOI: 10.1016/j.prenap.2026.100542
Supriya Sharma , Divya Sharma , Chetan Paul Singh , Yogesh P. Bharitkar , Mahaveer Dhobi
Background
This investigation is driven by the traditional use of Maytenus emarginata in ancient medicinal practices for its alleged anti-inflammatory properties, which have yet to be thoroughly validated through scientific research.
Purpose
The study aims to identify the phytochemical profiling of Maytenus emarginata crude extract and investigate its anti-inflammatory activity through in vitro and in vivo approaches.
Methods
The methanol extract (ME) and its bioactive n-hexane fraction (HME) from Maytenus emarginata were evaluated for their anti-inflammatory action through ELISA and flow cytometric analysis. Bioassay-guided fractionation followed by column chromatography was used to isolate bioactive compounds. Furthermore, in vivo studies used the rat paw edema model, which induces inflammation with carrageenan, to evaluate the anti-inflammatory action of Maytenus emarginata.
Results
ME and its bioactive fraction (HME) demonstrated significant anti-inflammatory activity in both models. Among all tested fractions, HME effectively inhibits the release of TNF-α and IL-6, primarily by decreasing the levels of NF-κB in LPS-stimulated macrophages. This inhibitory effect was further supported by flow cytometric analysis. Subsequent phytochemical analysis of HME resulted in the characterization of three compounds: lupeol, stigmasterol, and β-amyrin. The in vivo model further confirmed the anti-inflammatory activity of HME, with 50 mg/kg showing the greatest edema reduction in the rat model.
Conclusion
Maytenus emarginata (Willd.) Ding Hou demonstrated notable anti-inflammatory effects, reflected by decreased levels of pro-inflammatory cytokines and changes associated with NF-κB signalling.
{"title":"Potential benefits of Maytenus emarginata (Willd.) Ding Hou against inflammation via suppression of pro-inflammatory cytokines","authors":"Supriya Sharma , Divya Sharma , Chetan Paul Singh , Yogesh P. Bharitkar , Mahaveer Dhobi","doi":"10.1016/j.prenap.2026.100542","DOIUrl":"10.1016/j.prenap.2026.100542","url":null,"abstract":"<div><h3>Background</h3><div>This investigation is driven by the traditional use of <em>Maytenus emarginata</em> in ancient medicinal practices for its alleged anti-inflammatory properties, which have yet to be thoroughly validated through scientific research.</div></div><div><h3>Purpose</h3><div>The study aims to identify the phytochemical profiling of <em>Maytenus emarginata</em> crude extract and investigate its anti-inflammatory activity through <em>in vitro</em> and <em>in vivo</em> approaches.</div></div><div><h3>Methods</h3><div>The methanol extract (ME) and its bioactive n-hexane fraction (HME) from <em>Maytenus emarginata</em> were evaluated for their anti-inflammatory action through ELISA and flow cytometric analysis. Bioassay-guided fractionation followed by column chromatography was used to isolate bioactive compounds. Furthermore, <em>in vivo</em> studies used the rat paw edema model, which induces inflammation with carrageenan, to evaluate the anti-inflammatory action of <em>Maytenus emarginata</em>.</div></div><div><h3>Results</h3><div>ME and its bioactive fraction (HME) demonstrated significant anti-inflammatory activity in both models. Among all tested fractions, HME effectively inhibits the release of TNF-α and IL-6, primarily by decreasing the levels of NF-κB in LPS-stimulated macrophages. This inhibitory effect was further supported by flow cytometric analysis. Subsequent phytochemical analysis of HME resulted in the characterization of three compounds: lupeol, stigmasterol, and β-amyrin. The <em>in vivo</em> model further confirmed the anti-inflammatory activity of HME, with 50 mg/kg showing the greatest edema reduction in the rat model.</div></div><div><h3>Conclusion</h3><div><em>Maytenus emarginata</em> (Willd.) Ding Hou demonstrated notable anti-inflammatory effects, reflected by decreased levels of pro-inflammatory cytokines and changes associated with NF-κB signalling.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100542"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146173534","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}
Pub Date : 2026-03-01Epub Date: 2026-01-30DOI: 10.1016/j.prenap.2026.100541
Sanjib Bhattacharya
The nanotechnology-based combined novel delivery of extant cancer chemotherapeutic agents with dietary phytochemicals has been found to be remarkably more efficacious and viable than monotherapy or combinations thereof in conventional pharmaceutical dosage forms to counteract cancer. The present review attempts to furnish an evidence-based account on relevant pre-clinical studies corroborating the fact of improved compliance through such combinatorial interventions, overcoming the admitted limitations against cancer. Nanoemulsion, nanosponge, nanosuspension, solid lipid nanoparticles (SLN), polymeric nanoparticles, metallic nanoparticles, carbon nanotubes (CWT), nanoliposomes, hybrid nanoparticles and nanostructured lipid carriers (NLC) were such novel nanocarriers. Breast cancer, gastric cancer, lung cancer, liver cancer, ovarian cancer, cervical cancer, brain cancer, colon cancer, and prostate cancer were thus counteracted as cell lines in vitro or in vivo in experimental animals. Curcumin was shown to be the most prevalent dietary phytochemical used effectively followed by resveratrol, quercetin, berberine and others. Lipid-based nanocarriers, polymeric nanoparticles, liposomes and micelles were found to be the most used nanoplatforms. However, there are a number of gaps that need to be addressed in pre-clinical and clinical stages, including optimization of drug combination, scalable manufacturing, physiological barriers, complexity of interactions, understanding tumor and multi-drug antitumor mechanisms, long-term stability of novel combinatorial nanoformulations, safety concerns and food/drug regulatory matters. Future investigations with the promising candidates in this direction may open a new window in cancer chemotherapy to achieve optimal effects in humans.
{"title":"Harnessing cancer chemotherapy with dietary phytochemicals by nanotechnology","authors":"Sanjib Bhattacharya","doi":"10.1016/j.prenap.2026.100541","DOIUrl":"10.1016/j.prenap.2026.100541","url":null,"abstract":"<div><div>The nanotechnology-based combined novel delivery of extant cancer chemotherapeutic agents with dietary phytochemicals has been found to be remarkably more efficacious and viable than monotherapy or combinations thereof in conventional pharmaceutical dosage forms to counteract cancer. The present review attempts to furnish an evidence-based account on relevant pre-clinical studies corroborating the fact of improved compliance through such combinatorial interventions, overcoming the admitted limitations against cancer. Nanoemulsion, nanosponge, nanosuspension, solid lipid nanoparticles (SLN), polymeric nanoparticles, metallic nanoparticles, carbon nanotubes (CWT), nanoliposomes, hybrid nanoparticles and nanostructured lipid carriers (NLC) were such novel nanocarriers. Breast cancer, gastric cancer, lung cancer, liver cancer, ovarian cancer, cervical cancer, brain cancer, colon cancer, and prostate cancer were thus counteracted as cell lines <em>in vitro</em> or <em>in vivo</em> in experimental animals. Curcumin was shown to be the most prevalent dietary phytochemical used effectively followed by resveratrol, quercetin, berberine and others. Lipid-based nanocarriers, polymeric nanoparticles, liposomes and micelles were found to be the most used nanoplatforms. However, there are a number of gaps that need to be addressed in pre-clinical and clinical stages, including optimization of drug combination, scalable manufacturing, physiological barriers, complexity of interactions, understanding tumor and multi-drug antitumor mechanisms, long-term stability of novel combinatorial nanoformulations, safety concerns and food/drug regulatory matters. Future investigations with the promising candidates in this direction may open a new window in cancer chemotherapy to achieve optimal effects in humans.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100541"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146173535","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}
Pub Date : 2026-03-01Epub Date: 2026-02-05DOI: 10.1016/j.prenap.2026.100551
Muhammad Altaf , Faheem Jan , Shah Mulk , Fethi Ahmet Ozdemir , Aftab Alam
Natural flora, a diverse source of new therapeutic agents because of their enormous biological properties as well as chemical diversity. In this regard, six natural compounds belong to various important chemical classes were assessed as inhibitors against the thymidine phosphorylase (TP). TP share’s similarity with the platelet derived endothelial cell growth factor (PD-ECGF), an angiogenic protein that facilitate the angiogenesis, thus serving as an ideal target for anti-angiogenic drug development. Six compounds (1–6) presented good to moderate TP inhibition with IC50 values from 96.0 to 295.3 μM, comparing them with the standards 7-deazaxanthine (IC50 = 41.0 ± 1.63 μM) and tipiracil (IC50 = 0.014 ± 0.002 μM). Kinetic study of compound 1 was also carried out in order to assume the mechanism of enzyme active site with the inhibitor, while the cytotoxicity was also checked against a mouse fibroblast (3T3) cell line, and none of the inhibitors showed any cytotoxic effects. Kinetic studies suggested that, compound 1 was found to inhibit the enzyme in a competitive mode (Ki = 90.6 ± 0.005 µM), whereas it approves a binding pose dissimilar when compared to the thymidine substrate. The structure stability of all the compounds was checked by density functional theory (DFT) calculations. Furthermore, the interaction between the compounds with targeted protein (thymidine phosphorylase) were checked using the molecular docking simulations.
{"title":"Evaluation of natural compounds as potent thymidine phosphorylase inhibitors: In Vitro, molecular docking and density functional theory analysis","authors":"Muhammad Altaf , Faheem Jan , Shah Mulk , Fethi Ahmet Ozdemir , Aftab Alam","doi":"10.1016/j.prenap.2026.100551","DOIUrl":"10.1016/j.prenap.2026.100551","url":null,"abstract":"<div><div>Natural flora, a diverse source of new therapeutic agents because of their enormous biological properties as well as chemical diversity. In this regard, six natural compounds belong to various important chemical classes were assessed as inhibitors against the thymidine phosphorylase (TP). TP share’s similarity with the platelet derived endothelial cell growth factor (PD-ECGF), an angiogenic protein that facilitate the angiogenesis, thus serving as an ideal target for anti-angiogenic drug development. Six compounds <strong>(</strong>1–6) presented good to moderate TP inhibition with IC<sub>50</sub> values from 96.0 to 295.3 μM, comparing them with the standards 7-deazaxanthine (IC<sub>50</sub> = 41.0 ± 1.63 μM) and tipiracil (IC<sub>50</sub> = 0.014 ± 0.002 μM). Kinetic study of compound <strong>1</strong> was also carried out in order to assume the mechanism of enzyme active site with the inhibitor, while the cytotoxicity was also checked against a mouse fibroblast (3T3) cell line, and none of the inhibitors showed any cytotoxic effects. Kinetic studies suggested that, compound <strong>1</strong> was found to inhibit the enzyme in a competitive mode (<em>K</em>i = 90.6 ± 0.005 <em>µ</em>M), whereas it approves a binding pose dissimilar when compared to the thymidine substrate. The structure stability of all the compounds was checked by density functional theory (DFT) calculations. Furthermore, the interaction between the compounds with targeted protein (thymidine phosphorylase) were checked using the molecular docking simulations.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100551"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146173582","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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