Naz Qaisrani Rubina, Iram Niaz Shah, Bano Raheela, Abuelizz Hatem A, Alvi Arooj Mohsin, Chaman Sadia, Aziz Qaiser, Wazir Muhammad Asif, Akram Muhammad, Ishtiaq Saiqa, Ramzan Muhammad, Amin Adnan
Institute of Chemical Sciences, Gomal University, Dera Ismail Khan, Pakistan.
Natural Products Research Lab (NPRL), Department of Pharmacognosy, Faculty of Pharmacy, Gomal University, Dera Ismail Khan, Pakistan.
Front Pharmacol. 2025 Apr 29;16:1554562. doi: 10.3389/fphar.2025.1554562. eCollection 2025.
Essential Oils (EOs) are a rich source of secondary metabolites that exhibit various biological activities.
This study includes GCMS analysis of EO, computational investigation including drug likeness, ADMET properties, molecular docking, and evaluations for possible antioxidant, antidiabetic, and anti-AGEs actions.
GCMS 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.
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.
精油（EOs）是次生代谢产物的丰富来源，具有多种生物活性。
本研究包括对精油进行气相色谱-质谱联用（GCMS）分析、计算研究，包括药物相似性、药物代谢动力学性质、分子对接，以及对可能的抗氧化、抗糖尿病和抗晚期糖基化终产物（AGEs）作用的评估。
GCMS分析确定β-蒎烯（30%）为主要成分，其次是石竹烯（29.37%）、邻二甲苯（8.98%）、香树烯（8.29%）和α-雪松烯（6.82%）。分子对接显示转录调节因子1JIJ与氧化石竹烯有显著相互作用（ΔG -7.5（kJ/mol）），3TOP与α-雪松烯有显著相互作用（ΔG -6.8（kJ/mol）），4F5S与α-雪松烯有显著相互作用（ΔG -7.7（kJ/mol））。该精油表现出较高的酚类含量（26.3±0.45 mg/G GAE），在二苯基苦味酰基自由基（DPPH）（14.2±0.62）、过氧化氢（H2O2）（73.3±1.7）和铁还原抗氧化能力（FRAP）测定（312±14.6 μg）中具有相当的抗氧化能力。抗糖尿病测定表明，该精油对α-葡萄糖苷酶（IC50 0.12 mg/mL）以及非氧化模式（IC50 0.052 mg/mL）和氧化模式（IC50 1.61 mg/mL）下的晚期糖基化终产物（AGEs）均有显著抑制作用。在机理研究过程中观察到，该精油对β-淀粉样蛋白形成具有保护作用，并能显著捕获羰基部分。
观察到竹叶花椒精油具有显著的抗糖尿病和抗AGEs特性，这些发现支持其在糖尿病及相关合并症管理方面具有良好潜力。在未来，制剂设计研究可能有助于制药行业选择合适的制剂。
