Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential
IntroductionEssential Oils (EOs) are a rich source of secondary metabolites that exhibit various biological activities.MethodsThis study includes GCMS analysis of Pinus roxburghii EO, computational investigation including drug likeness, ADMET properties, molecular docking, and in vitro evaluations f...
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Frontiers Media S.A.
2025-04-01
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| Series: | Frontiers in Pharmacology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphar.2025.1554562/full |
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| author | Rubina Naz Qaisrani Rubina Naz Qaisrani Shah Iram Niaz Raheela Bano Hatem A. Abuelizz Arooj Mohsin Alvi Sadia Chaman Qaiser Aziz Muhammad Asif Wazir Muhammad Akram Saiqa Ishtiaq Muhammad Ramzan Adnan Amin Adnan Amin |
| author_facet | Rubina Naz Qaisrani Rubina Naz Qaisrani Shah Iram Niaz Raheela Bano Hatem A. Abuelizz Arooj Mohsin Alvi Sadia Chaman Qaiser Aziz Muhammad Asif Wazir Muhammad Akram Saiqa Ishtiaq Muhammad Ramzan Adnan Amin Adnan Amin |
| author_sort | Rubina Naz Qaisrani |
| collection | DOAJ |
| description | IntroductionEssential Oils (EOs) are a rich source of secondary metabolites that exhibit various biological activities.MethodsThis study includes GCMS analysis of Pinus roxburghii EO, computational investigation including drug likeness, ADMET properties, molecular docking, and in vitro evaluations for possible antioxidant, antidiabetic, and anti‐AGEs actions.ResultsGCMS analysis identified β‐pinene (30%) as major component, succeeded by caryophyllene (29.37%), o‐xylene (8.98%), aromadendrine (8.29%), and α‐himachalene (6.82%). Molecular docking showed significant interaction of transcription regulators 1JIJ with Caryophyllene oxide (ΔG ‐7.5 (kJ mol‐1), 3TOP with α‐himachalene (ΔG ‐6.8 (kJ mol‐1) and 4F5S with α‐himachalene (ΔG ‐7.7 (kJ mol‐1). The EO exhibited elevated phenolic content (26.3±0.45 mg/G GAE) and considerable antioxidant capacity in DPPH (14.2±0.62), H2O2 (73.3±1.7), and FRAP assays (312±14.6 μg). The antidiabetic assays demonstrated a notable inhibition of α‐glucosidase (IC50 0.12 mg/mL) and advanced glycation end products (AGEs) in both non‐oxidative (IC50 0.052 mg/mL) and oxidative modes (IC50 1.61 mg/mL). During mechanistic investigations it was observed that EO exerts a protective effect against β‐amyloid formation and significantly entraps carbonyl moieties.Conclusions It was observed that P. roxburghii EO has notable antidiabetic and anti-AGEs properties and these finding support a good potential for management of diabetes and allied co-morbidities. In future formulation design studies can be helpful for pharmaceutical industry to opt the formulation. |
| format | Article |
| id | doaj-art-0ea1f26712a844668408f1b2cffcc600 |
| institution | Kabale University |
| issn | 1663-9812 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Pharmacology |
| spelling | doaj-art-0ea1f26712a844668408f1b2cffcc6002025-08-20T03:53:42ZengFrontiers Media S.A.Frontiers in Pharmacology1663-98122025-04-011610.3389/fphar.2025.15545621554562Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potentialRubina Naz Qaisrani0Rubina Naz Qaisrani1Shah Iram Niaz2Raheela Bano3Hatem A. Abuelizz4Arooj Mohsin Alvi5Sadia Chaman6Qaiser Aziz7Muhammad Asif Wazir8Muhammad Akram9Saiqa Ishtiaq10Muhammad Ramzan11Adnan Amin12Adnan Amin13Institute of Chemical Sciences, Gomal University, Dera Ismail Khan, PakistanNatural Products Research Lab (NPRL), Department of Pharmacognosy, Faculty of Pharmacy, Gomal University, Dera Ismail Khan, PakistanInstitute of Chemical Sciences, Gomal University, Dera Ismail Khan, PakistanDepartment of Pathology, Gomal Medical College, Dera Ismail Khan, PakistanDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi ArabiaFaculty of Pharmacy, IBADAT International University, Islamabad, PakistanInstitute of Pharmaceutical Sciences, University of Veterinary & Animal Sciences (UVAS), Lahore, PakistanFaculty of Health and Medical Sciences, University of Azad Jammu and Kashmir Muzaffarabad, PakistanFaculty of Pharmacy, Department of Pharmacognosy, The Islamiya University of Bahawalpur, Punjab, Pakistan Pakistan Council for Scientific and Industrial Research (PCSIR), Bahawalpur, Peshawar, Pakistan0Centre for Study of Human Health, Emory University, Atlanta, GA, United States1Faculty of Pharmacy and Allied Health Sciences, Iqra University, Islamabad, PakistanNatural Products Research Lab (NPRL), Department of Pharmacognosy, Faculty of Pharmacy, Gomal University, Dera Ismail Khan, Pakistan2Department of Life Sciences, Yeungman University, Gyeongsan, South KoreaIntroductionEssential Oils (EOs) are a rich source of secondary metabolites that exhibit various biological activities.MethodsThis study includes GCMS analysis of Pinus roxburghii EO, computational investigation including drug likeness, ADMET properties, molecular docking, and in vitro evaluations for possible antioxidant, antidiabetic, and anti‐AGEs actions.ResultsGCMS analysis identified β‐pinene (30%) as major component, succeeded by caryophyllene (29.37%), o‐xylene (8.98%), aromadendrine (8.29%), and α‐himachalene (6.82%). Molecular docking showed significant interaction of transcription regulators 1JIJ with Caryophyllene oxide (ΔG ‐7.5 (kJ mol‐1), 3TOP with α‐himachalene (ΔG ‐6.8 (kJ mol‐1) and 4F5S with α‐himachalene (ΔG ‐7.7 (kJ mol‐1). The EO exhibited elevated phenolic content (26.3±0.45 mg/G GAE) and considerable antioxidant capacity in DPPH (14.2±0.62), H2O2 (73.3±1.7), and FRAP assays (312±14.6 μg). The antidiabetic assays demonstrated a notable inhibition of α‐glucosidase (IC50 0.12 mg/mL) and advanced glycation end products (AGEs) in both non‐oxidative (IC50 0.052 mg/mL) and oxidative modes (IC50 1.61 mg/mL). During mechanistic investigations it was observed that EO exerts a protective effect against β‐amyloid formation and significantly entraps carbonyl moieties.Conclusions It was observed that P. roxburghii EO has notable antidiabetic and anti-AGEs properties and these finding support a good potential for management of diabetes and allied co-morbidities. In future formulation design studies can be helpful for pharmaceutical industry to opt the formulation.https://www.frontiersin.org/articles/10.3389/fphar.2025.1554562/fulloxidative stressmonoterpenesα-glucosidaseAGEsβ-amyloid |
| spellingShingle | Rubina Naz Qaisrani Rubina Naz Qaisrani Shah Iram Niaz Raheela Bano Hatem A. Abuelizz Arooj Mohsin Alvi Sadia Chaman Qaiser Aziz Muhammad Asif Wazir Muhammad Akram Saiqa Ishtiaq Muhammad Ramzan Adnan Amin Adnan Amin Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential Frontiers in Pharmacology oxidative stress monoterpenes α-glucosidase AGEs β-amyloid |
| title | Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential |
| title_full | Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential |
| title_fullStr | Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential |
| title_full_unstemmed | Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential |
| title_short | Integrative in silico and in vitro analysis of Pinus roxburghii essential oil: unveiling its antioxidant, antidiabetic, and antiglycation potential |
| title_sort | integrative in silico and in vitro analysis of pinus roxburghii essential oil unveiling its antioxidant antidiabetic and antiglycation potential |
| topic | oxidative stress monoterpenes α-glucosidase AGEs β-amyloid |
| url | https://www.frontiersin.org/articles/10.3389/fphar.2025.1554562/full |
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