Afroz Shoily Mst Sadia, Islam Md Ekramul, Rasel Nur Mohammad, Parvin Shahnaz, Barmon Jaytirmoy, Hasan Aqib Aqibul, Nath Roy Debendra, Parvin Mst Shahnaj
Department of Pharmacy, Faculty of Science, University of Rajshahi, Rajshahi, 6205, Bangladesh.
Department of Pharmacy, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
Sci Rep. 2025 Jan 26;15(1):3285. doi: 10.1038/s41598-024-79559-w.
Heliotropium indicum is well-known for its diverse medicinal properties, traditionally utilized to treat ailments such as diabetes, obesity, bacterial infections, inflammation, and diarrhea. This study aims to explore the anti-inflammatory effects of the extract using in vitro methods and to assess its drug-likeness potential using docking, PASS and ADME. Fractionations of crude methanol extract (CME) were undertaken in n-hexane (NHF), chloroform (CHF), and ethyl acetate (EAF). GC-MS analysis was conducted using Agilent technologies. All fractions were evaluated for radical scavenging and anti-inflammatory properties in vitro. Molecular docking was performed with PyRx and Biovia Discovery Studio, followed by drug-likeness analysis using Swiss ADME. The ethyl acetate fraction (EAF) showed the highest DPPH scavenging activity (IC50: 4.3 μg/ml), followed by chloroform (CHF, IC50: 12.95 μg/ml) and n-hexane fractions (NHF, IC: 17.6 μg/ml). Catechin had an IC of 3.5 μg/ml. EAF and CHF also exhibited the highest hydroxyl radical scavenging activity (51.69 μg/ml). EAF demonstrated significant anti-inflammatory activity, inhibiting heat-induced hemolysis (71.90%), hypotonicity-induced hemolysis (67.18%), and AAPH-induced hemolysis (72.52%) at 400 μg/ml. Six major phytoconstituents in EAF, identified by GC-MS, were docked with COX-2. ADME and drug-likeness evaluations using the Lipinski's "rule of five" confirmed all compounds had acceptable pharmacokinetic properties to fulfill the pharmaceutical formulations requirement. The study depicts the first and novel report of GC-MS compounds on in silico analysis. Both EAF and CHF exhibit significant anti-inflammatory activity, indicating their potential as a source for developing new therapeutic agents for treating inflammation.
天芥菜以其多样的药用特性而闻名，传统上用于治疗糖尿病、肥胖症、细菌感染、炎症和腹泻等疾病。本研究旨在采用体外方法探索提取物的抗炎作用，并使用对接、PASS和ADME评估其类药潜力。对粗甲醇提取物（CME）进行了正己烷（NHF）、氯仿（CHF）和乙酸乙酯（EAF）分级分离。使用安捷伦技术进行GC-MS分析。对所有级分进行体外自由基清除和抗炎特性评估。使用PyRx和Biovia Discovery Studio进行分子对接，随后使用Swiss ADME进行类药分析。乙酸乙酯级分（EAF）表现出最高的DPPH清除活性（IC50：4.3μg/ml），其次是氯仿（CHF，IC50：12.95μg/ml）和正己烷级分（NHF，IC：17.6μg/ml）。儿茶素的IC为3.5μg/ml。EAF和CHF还表现出最高的羟基自由基清除活性（51.69μg/ml）。EAF在400μg/ml时表现出显著的抗炎活性，抑制热诱导溶血（71.90%）、低渗诱导溶血（67.18%）和AAPH诱导溶血（72.52%）。通过GC-MS鉴定出EAF中的六种主要植物成分与COX-2进行对接。使用Lipinski的“五规则”进行的ADME和类药评估证实所有化合物具有可接受的药代动力学特性，以满足药物制剂要求。该研究描述了GC-MS化合物在计算机分析方面的首个新颖报告。EAF和CHF均表现出显著的抗炎活性，表明它们作为开发治疗炎症新治疗剂来源的潜力。
