Ojo Oluwafemi Adeleke, Ogunlakin Akingbolabo Daniel, Gyebi Gideon Ampoma, Ayokunle Damilare IyinKristi, Odugbemi Adeshina Isaiah, Babatunde Dare Ezekiel, Ajayi-Odoko Omolola Adenike, Iyobhebhe Matthew, Ezea Samson Chukwuemeka, Akintayo Christopher Oloruntoba, Ayeleso Ademola, Ojo Adebola Busola, Ojo Omolara Olajumoke
Phytomedicine, Molecular Toxicology, and Computational Biochemistry Research Laboratory (PMTCB-RL), Department of Biochemistry, Bowen University, Iwo, Nigeria.
Department of Biochemistry, Bingham University, Karu, Nigeria.
Front Pharmacol. 2023 Jul 20;14:1235810. doi: 10.3389/fphar.2023.1235810. eCollection 2023.
This study aimed to investigate the chemical profile of GC-MS, antioxidant, anti-diabetic, and anti-inflammatory activities of the ethyl acetate fraction of leaves (EFSFL) via experimental and computational studies. After inducing oxidative damage with FeSO, we treated the tissues with different concentrations of EFSFL. An analysis of EFSFL was carried out to determine its potential for antioxidant, anti-diabetic, and anti-inflammatory activities. We also measured the levels of CAT, SOD, GSH, and MDA. EFSFL exhibited anti-inflammatory properties through membrane stabilizing properties (IC = 572.79 μg/ml), proteinase inhibition (IC = 319.90 μg/ml), and inhibition of protein denaturation (IC = 409.88 μg/ml). Furthermore, EFSFL inhibited α-amylase (IC = 169.77 μg/ml), α-glucosidase (IC = 293.12 μg/ml) and DPP-IV (IC = 380.94 μg/ml) activities, respectively. Our results indicated that induction of tissue damage reduced the levels of GSH, SOD, and CAT activities, and increased MDA levels. However, EFSFL treatment restores these levels to near normal. GC-MS profiling shows that EFSFL contains 13 compounds, with piperine being the most abundant. interaction of the phytoconstituents using molecular and ensembled-based docking revealed strong binding tendencies of two hit compounds to DPP IV (alpha-caryophyllene and piperine with a binding affinity of -7.8 and -7.8 Kcal/mol), α-glucosidase (alpha-caryophyllene and piperine with a binding affinity of -9.6 and -8.9 Kcal/mol), and to α-amylase (piperine and Benzocycloheptano[2,3,4-I,j]isoquinoline, 4,5,6,6a-tetrahydro-1,9-dihydroxy-2,10-dimethoxy-5-methyl with a binding affinity of -7.8 and -7.9 Kcal/mol), respectively. These compounds also presented druggable properties with favorable ADMET. Conclusively, the antioxidant, antidiabetic, and anti-inflammatory activities of EFSFL could be due to the presence of secondary metabolites.
本研究旨在通过实验和计算研究，探究叶乙酸乙酯部位（EFSFL）的气相色谱-质谱联用（GC-MS）化学特征、抗氧化、抗糖尿病和抗炎活性。在用硫酸亚铁诱导氧化损伤后，我们用不同浓度的EFSFL处理组织。对EFSFL进行分析，以确定其抗氧化、抗糖尿病和抗炎活性的潜力。我们还测量了过氧化氢酶（CAT）、超氧化物歧化酶（SOD）、谷胱甘肽（GSH）和丙二醛（MDA）的水平。EFSFL通过膜稳定特性（IC50 = 572.79 μg/ml）、蛋白酶抑制（IC50 = 319.90 μg/ml）和蛋白质变性抑制（IC = 409.88 μg/ml）表现出抗炎特性。此外，EFSFL分别抑制α-淀粉酶（IC50 = 169.77 μg/ml）、α-葡萄糖苷酶（IC50 = 293.12 μg/ml）和二肽基肽酶-IV（DPP-IV，IC50 = 380.94 μg/ml）的活性。我们的结果表明，组织损伤的诱导降低了GSH、SOD和CAT的活性水平，并增加了MDA水平。然而，EFSFL处理可将这些水平恢复到接近正常。GC-MS分析表明，EFSFL含有13种化合物，其中胡椒碱含量最高。使用基于分子和整体的对接对植物成分的相互作用进行研究，结果显示两种命中化合物与DPP-IV（α-石竹烯和胡椒碱，结合亲和力分别为-7.8和-7.8 kcal/mol）、α-葡萄糖苷酶（α-石竹烯和胡椒碱，结合亲和力分别为-9.6和-8.9 kcal/mol）以及α-淀粉酶（胡椒碱和苯并环庚烷[2,3,4-I,j]异喹啉，4,5,6,6a-四氢-1,9-二羟基-2,10-二甲氧基-5-甲基，结合亲和力分别为-7.8和-7.9 kcal/mol）具有很强的结合倾向。这些化合物还具有良好的药物代谢动力学、药物效应动力学和毒性性质。总之，EFSFL的抗氧化、抗糖尿病和抗炎活性可能归因于其次生代谢产物的存在。
