Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology
Abstract Background The bark of Ilex umbellulata is traditionally used for the treatment of many diseases such as malaria. Despite its traditional relevance, the pharmacognostic parameters and pharmacological properties remained unexplored. In this study, we aim to develop the missing pharmacognosti...
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2025-02-01
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| Series: | Future Journal of Pharmaceutical Sciences |
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| Online Access: | https://doi.org/10.1186/s43094-025-00771-0 |
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| author | James H. Zothantluanga Dipak Chetia Yasangam Umbon T. C. Lalhriatpuii Dhritiman Roy Nidahun Lamare Salem Lalvenhimi |
| author_facet | James H. Zothantluanga Dipak Chetia Yasangam Umbon T. C. Lalhriatpuii Dhritiman Roy Nidahun Lamare Salem Lalvenhimi |
| author_sort | James H. Zothantluanga |
| collection | DOAJ |
| description | Abstract Background The bark of Ilex umbellulata is traditionally used for the treatment of many diseases such as malaria. Despite its traditional relevance, the pharmacognostic parameters and pharmacological properties remained unexplored. In this study, we aim to develop the missing pharmacognostic parameters with modern analytical techniques and carry out multi-step computational studies to study the antimalarial potential of I. umbellulata. Results The bark was 2–6 mm thick, composed of different colored layers, and was bitter-sweet in taste. Powdered microscopy revealed the presence of starch granules, calcium oxalate crystals, cork cells, trichomes, and fibers. Physicochemical properties such as ash values (total, acid-insoluble, and water-soluble), extractive values (petroleum ether, chloroform, ethyl acetate, methanol, aqueous, 80% MeOH), moisture content, swelling index, fluorescence, and pH of the bark were determined. FT-IR fingerprint profiling of petroleum ether, chloroform, ethyl acetate, methanol, aqueous, and 80% MeOH extracts revealed characteristic bands at different wavelengths that are indicative of the presence of certain functional groups. HPTLC fingerprint profiling with a mobile phase of hexane: ethyl acetate: formic acid (4.5:5.5:0.5 v/v) revealed 9 characteristic peaks. With a mobile phase of toluene: ethyl acetate: formic acid (5:4:0.2 v/v), the validated TLC densitometric studies revealed the presence of 2.07 mg of quercetin (R f = 0.477 ± 0.005) in 100 mg of 80% MeOH bark extract of I. umbellulata. JazQSAR web tool previously developed by us predicts the IC50 of quercetin against Plasmodium falciparum as 3.88 ± 0.35 µM, which was not far from the practically observed value for quercetin. Multi-target molecular docking with a validated docking protocol revealed that quercetin could potentially interact with 20 proteins of P. falciparum that are highly expressed during the schizont and trophozoite stages. Network pharmacology studies revealed that quercetin could potentially alleviate malaria mainly by inhibiting pro-inflammatory response through the action of IL-4, IL-10, and IL-13 and by triggering the immune system. Conclusions The pharmacognostic parameters of I. umbellulata bark may be used as quality control parameters to aid in identification and authentication and to prevent adulteration. The results obtained from the multi-target molecular docking and network pharmacology studies support the use of I. umbellulata as a traditional herbal remedy against malaria. |
| format | Article |
| id | doaj-art-4d3b01f994cc43df9de9e1c98ad07b02 |
| institution | Kabale University |
| issn | 2314-7253 |
| language | English |
| publishDate | 2025-02-01 |
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| spelling | doaj-art-4d3b01f994cc43df9de9e1c98ad07b022025-02-09T12:16:17ZengSpringerOpenFuture Journal of Pharmaceutical Sciences2314-72532025-02-0111112710.1186/s43094-025-00771-0Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacologyJames H. Zothantluanga0Dipak Chetia1Yasangam Umbon2T. C. Lalhriatpuii3Dhritiman Roy4Nidahun Lamare5Salem Lalvenhimi6Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh UniversityDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh UniversityDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh UniversityDepartment of Pharmacy, Regional Institute of Paramedical and Nursing SciencesDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh UniversityDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh UniversityDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh UniversityAbstract Background The bark of Ilex umbellulata is traditionally used for the treatment of many diseases such as malaria. Despite its traditional relevance, the pharmacognostic parameters and pharmacological properties remained unexplored. In this study, we aim to develop the missing pharmacognostic parameters with modern analytical techniques and carry out multi-step computational studies to study the antimalarial potential of I. umbellulata. Results The bark was 2–6 mm thick, composed of different colored layers, and was bitter-sweet in taste. Powdered microscopy revealed the presence of starch granules, calcium oxalate crystals, cork cells, trichomes, and fibers. Physicochemical properties such as ash values (total, acid-insoluble, and water-soluble), extractive values (petroleum ether, chloroform, ethyl acetate, methanol, aqueous, 80% MeOH), moisture content, swelling index, fluorescence, and pH of the bark were determined. FT-IR fingerprint profiling of petroleum ether, chloroform, ethyl acetate, methanol, aqueous, and 80% MeOH extracts revealed characteristic bands at different wavelengths that are indicative of the presence of certain functional groups. HPTLC fingerprint profiling with a mobile phase of hexane: ethyl acetate: formic acid (4.5:5.5:0.5 v/v) revealed 9 characteristic peaks. With a mobile phase of toluene: ethyl acetate: formic acid (5:4:0.2 v/v), the validated TLC densitometric studies revealed the presence of 2.07 mg of quercetin (R f = 0.477 ± 0.005) in 100 mg of 80% MeOH bark extract of I. umbellulata. JazQSAR web tool previously developed by us predicts the IC50 of quercetin against Plasmodium falciparum as 3.88 ± 0.35 µM, which was not far from the practically observed value for quercetin. Multi-target molecular docking with a validated docking protocol revealed that quercetin could potentially interact with 20 proteins of P. falciparum that are highly expressed during the schizont and trophozoite stages. Network pharmacology studies revealed that quercetin could potentially alleviate malaria mainly by inhibiting pro-inflammatory response through the action of IL-4, IL-10, and IL-13 and by triggering the immune system. Conclusions The pharmacognostic parameters of I. umbellulata bark may be used as quality control parameters to aid in identification and authentication and to prevent adulteration. The results obtained from the multi-target molecular docking and network pharmacology studies support the use of I. umbellulata as a traditional herbal remedy against malaria.https://doi.org/10.1186/s43094-025-00771-0Ilex umbellulata extracts; Antimalarial activity of quercetin; Pharmacognostic screening; HPTLC standardization; Molecular docking and dynamic simulation; Network pharmacology |
| spellingShingle | James H. Zothantluanga Dipak Chetia Yasangam Umbon T. C. Lalhriatpuii Dhritiman Roy Nidahun Lamare Salem Lalvenhimi Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology Future Journal of Pharmaceutical Sciences Ilex umbellulata extracts; Antimalarial activity of quercetin; Pharmacognostic screening; HPTLC standardization; Molecular docking and dynamic simulation; Network pharmacology |
| title | Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology |
| title_full | Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology |
| title_fullStr | Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology |
| title_full_unstemmed | Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology |
| title_short | Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology |
| title_sort | pharmacognostic analysis and antimalarial evaluation of quercetin in ilex umbellulata bark using hptlc in vitro screening molecular docking and network pharmacology |
| topic | Ilex umbellulata extracts; Antimalarial activity of quercetin; Pharmacognostic screening; HPTLC standardization; Molecular docking and dynamic simulation; Network pharmacology |
| url | https://doi.org/10.1186/s43094-025-00771-0 |
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