Chemical Composition, In vitro and In silico Evaluation of Essential Oil from Ocimum tenuiflorum and Coriandrum sativum Linn for Lung Cancer.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL Current computer-aided drug design Pub Date : 2024-01-01 DOI:10.2174/1573409920666230831144716

Bhim Singh, Kumari Sunita Prajapati, Amit Kumar, Shivam Patel, Shashank Kumar, Vikas Jaitak

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Abstract

Background: Medicinal plants play an essential role in everyday life; plants highly contain therapeutic phytoconstituents commonly used to treat various diseases. This paper discusses the Chemical composition, In vitro antiproliferative activity and In silico study of essential oil extracted from Ocimum tenuiflorum (family Lamiaceae) and Coriandrum sativum (family Apiaceae).

Objective: In present study GC-MS was used to identify the chemical constituents from O. tenuiflorum and C. sativum. In vitro antiproliferative activity was performed on A549 cancer cell lines. In silico study was performed by Schrodinger's maestro software to identify chemical constituents in both plants as potential EGFR inhibitors for the treatment of lung cancer.

Methods: The essential oil was extracted by hydro distillation from aerial parts of O. tenuiflorum and C. sativum. The volatile oil sample was analyzed by (GC-MS) Gas Chromatography- Mass Spectrometry. Different chemical constituents were identified based on the retention index and compared with the NIST library. The oil samples from O. tenuiflorum and C. sativum was also evaluated for antiproliferative activity against human lung cancer A549 cell lines. In silico study was performed by Schrodinger maestro software against EGFR (PDB ID 5HG8).

Results: O. tenuiflorum essential oil contains Eugenol (42.90%), 2-β-Elemene (25.98%), β- Caryophyllene (19.12%) are the major constituents. On the other side, C. sativum contains nnonadecanol- 1 (16.37%), decanal (12.37%), dodecanal (12.27%), 2-Dodecanal (9.67%), Phytol (8.81%) as the major constituents. Both the oils have shown in vitro antiproliferative activity against human lung cancer cell lines A549 having IC₅₀ values of 38.281 μg/ml (O. tenuiflorum) and 74.536 μg/ml (C. sativum). Molecular interactions of constituents hydro distilled from two oils was analysed by schrodinger maestro software against EGFR (PDB ID 5HG8).

Conclusion: The oil sample extracted from O. tenuiflorum showed more antiproliferative activity than C. sativum. In silico study showed that two chemical constituents, namely di-isobutyl phthalate (-7.542 kcal/mol) and dibutyl phthalate (-7.181 kcal/mol) from O. tenuiflorum and one diethyl phthalate (-7.224 kcal/mol) from C. sativum having more docking score than standard Osimertinib which indicates the effectiveness of oils for lung cancer.

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欧鼠李和芫荽精油的化学成分、体外和硅学评估对肺癌的疗效

背景：药用植物在日常生活中发挥着重要作用；植物中含有大量治疗性植物成分，常用于治疗各种疾病。本文讨论了从Ocimum tenuiflorum（灯心草科）和 Coriandrum sativum（芹菜科）中提取的精油的化学成分、体外抗增殖活性和 In silico 研究：本研究采用气相色谱-质谱（GC-MS）技术鉴定欧柯木（O. tenuiflorum）和芫荽（C. sativum）中的化学成分。对 A549 癌细胞系进行了体外抗增殖活性研究。利用 Schrodinger's maestro 软件进行了硅学研究，以确定这两种植物中的化学成分是治疗肺癌的潜在表皮生长因子受体抑制剂：方法：通过水蒸馏法从 O. tenuiflorum 和 C. sativum 的气生部分提取精油。挥发油样品采用气相色谱-质谱法（GC-MS）进行分析。根据保留指数鉴定了不同的化学成分，并与 NIST 库进行了比较。此外，还评估了 O. tenuiflorum 和 C. sativum 油样对人类肺癌 A549 细胞系的抗增殖活性。利用 Schrodinger maestro 软件针对表皮生长因子受体（PDB ID 5HG8）进行了硅学研究：结果：O. tenuiflorum 精油的主要成分为丁香酚（42.90%）、2-β-榄香烯（25.98%）、β-石竹烯（19.12%）。另一方面，C. sativum 的主要成分是十一醇-1（16.37%）、癸醛（12.37%）、十二醛（12.27%）、2-十二醛（9.67%）和植物醇（8.81%）。两种精油对人类肺癌细胞株 A549 都具有体外抗增殖活性，IC50 值分别为 38.281 μg/ml （O. tenuiflorum）和 74.536 μg/ml（C. sativum）。用 schrodinger maestro 软件分析了两种油中蒸馏成分与表皮生长因子受体（PDB ID 5HG8）的分子相互作用：结论：从 O. tenuiflorum 提取的油样比 C. sativum 表现出更强的抗增殖活性。硅学研究表明，两种化学成分，即来自O. tenuiflorum的邻苯二甲酸二异丁酯（-7.542 kcal/mol）和邻苯二甲酸二丁酯（-7.181 kcal/mol），以及来自C. sativum的邻苯二甲酸二乙酯（-7.224 kcal/mol）的对接得分高于标准的奥希替尼，这表明精油对肺癌有疗效。

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来源期刊

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.