CecropiapachystachyaTréc.,俗称emba,属于盲肠科,被当地居民用于治疗支气管炎,哮喘,高血压,发烧,作为利尿剂。药理作用包括抗炎,抗氧化剂,以前曾报道过强心剂和镇静剂。本研究的目的是(1)分离和鉴定从C.pachystachya根(ERCP)的乙醇提取物中提取的生物活性化合物,以及(2)通过计算机模拟试验验证这些代谢物与酶5-脂氧合酶(5-LOX)和α-1-抗胰蛋白酶的亲和力。使用GC-MS进行分离和/或鉴定,HPLC,红外(IR),核磁共振(NMR)技术。在活性化合物的分离和鉴定后,通过进行PreADMET模拟和分子对接计算,对这些物质进行了计算机模拟研究.鉴定的生物活性化合物是1-(+)-抗坏血酸2,6-十六烷酸酯,十六烷酸乙酯,乙基(9E,12E)-十八碳-9,12-二烯酸酯,(Z)-十八碳-9-烯酸乙酯和十八烷酸乙酯,儿茶素,表儿茶素,丁香醛高效液相色谱法;β-谷甾醇,谷维酮,beccaridiol,托林酸,lupeol,通过经典色谱法测定α-和β-amyrin,IR,1H和13CNMR技巧。ADMET(吸收,分布,新陈代谢,排泄,和毒性)的性质被确定为每个生物活性化合物。托芬酸对5-LOX酶表现出更大的亲和力,而谷烯酮对α-1-抗胰蛋白酶酶表现出更高的亲和力。我们的发现证明了从C.pachystachya中分离出的各种次级代谢产物,它们显示出与酶5-LOX和α-1-抗胰蛋白酶的相关相互作用。因此,“embaúba”可用于体内实验研究,作为慢性肺部疾病的替代疗法。缩写:ADT:Autodock工具;BBB:血脑屏障;CaCo2:人结肠腺癌细胞的结合;CC:经典/开放柱;TLC:薄层色谱法;CD40:分化簇40;CENAUREMN:CentroNordestinodeAplicaçoeUsodaRessockTools;BBB:Esson-Bi-Bi-Bi-Bi-Bi-By;Distribution,代谢,排泄和毒性;NMR:核磁共振;S9:具有代谢激活;-S9:无代谢激活;SisGen:SistemaNacionaldeGestãdePatrimónioGenetico。ConhecimentoTradicionalAssociado;RT:保留时间;TA100:用TA100细胞系进行Ames测试;TA1535:PirobfibumState:
Cecropia pachystachya Tréc., popularly known as embaúba, belongs to the Cecropiaceae family and is used by the native population in the treatment of bronchitis, asthma, high blood pressure, fever, and as a diuretic. The pharmacological actions including anti-inflammatory, antioxidant, cardiotonic and sedative were previously reported. The objective of this
study was to (1) isolate and identify bioactive compounds extracted from the ethanolic extract of C. pachystachya roots (ERCP), as well as (2) verify the affinity of these metabolites with the enzymes 5-lipoxygenase (5-LOX) and α-1-antitrypsin through in silico tests. Isolation and/or identification were performed using GC-MS, HPLC, Infrared (IR), and nuclear magnetic resonance (NMR) techniques. After isolation and identification of the active compounds, these substances were subjected to the in silico investigation that proceeded by performing PreADMET simulations and molecular docking calculations. The bioactive compounds identified were 1-(+)-ascorbic acid 2,6-dihexadecanoate, ethyl hexadecanoate, ethyl (9E,12E)-octadec-9,12-dienoate, ethyl (Z)-octadec-9-enoate and ethyl octadecanoate by GC-MS; chlorogenic acid, catechin, epicatechin, syringaldehyde by HPLC; β-sitosterol, sitostenone, beccaridiol, tormentic acid, lupeol, α- and β-amyrin by classical chromatography, IR, 1H and 13C NMR techniques. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties were determined for each bioactive compound. Tormentic acid demonstrated a greater affinity for 5-LOX enzyme while sitostenone demonstrated a higher affinity for the α-1-antitrypsin enzyme. Our findings demonstrated a diverse range of secondary metabolites isolated from C. pachystachya that showed relevant interactions with the enzymes 5-LOX and α-1-antitrypsin. Thus, \"embaúba\" may be employed in in vivo experimental studies as a form of alternative treatment for chronic lung diseases.Abbreviations: ADT: Autodock Tools; BBB: Blood-brain barrier; CaCo2: Human colonic adenocarcinoma cells; CC: Classic/open Column; TLC: Thin Layer Chromatography; CD40: Differentiation Cluster 40; CENAUREMN: Centro Nordestino de Aplicação e Uso da Ressonância Magnética Nuclear; GC-MS: Gas Chromatography coupled to mass spectrometry; HPLC: High-Perfomance Liquid Chromatography; CYP2C9, CYP2C19, CYP2D6 and CYP3A4: Cytochrome P450 isoenzymes; COPD: Chronic Obstructive Pulmonary Disease; DRX-500: X-Ray Diffraction - 500; ERCP: Ethanolic extract of the roots of C. pachystachya; FAPEPI: Fundação de Amparo à Pesquisa do Piauí; HIA: Human Intestinal Absorption; IR: Infrared; Ki: Inhibition constant; 5-LOX: 5-Lipoxygenase; mM: miliMolar; nM: nanoMolar; OECD423: acute toxic class method; PDB: Protein Data Bank; P-gP: P-glycoprotein; PM2,5: Small inhalable particles 2,5; PPB: Plasm Protein Binding; PreADMET: Prediction Absorption, Distribution, Metabolization, Excretion and Toxicity; NMR: Nuclear Magnetic Resonance; +S9: with metabolic activation; -S9: no metabolic activation; SisGen: Sistema Nacional de Gestão de Patrimônio Genético e do Conhecimento Tradicional Associado; RT: Retention time; TA100: Ames test with TA100 cells line; TA1535: Ames test with cells of the TA1535 cell line; UESPI: State University of Piauí; V79: lung fibroblast cells; ΔG: Gibbs free energy (Kcal/mol); μM: microMolar.