The study investigated the anti-urease and cytotoxic activities of two major essential oil compounds; 1-Nitro-2-phenylehtane (NPE) and Nerolidol, isolated from the acetone extract of Dennettia tripetala (Pepper Fruit) seeds. Structural characterization of these compounds was performed by NMR, E1MS, and FT-IR spectroscopic techniques. Anti-urease activity of the compounds on Jack bean Urease was accessed by the indophenol method; molecular docking analysis using MOE 2015.010 program was performed to explain the possible mechanism of interaction between the compounds and urease enzyme. Cytotoxic activities of the compounds were also assayed on brine shrimp (Artemia salina L.) nauplii and 3T3 (mouse fibroblast cells). NPE and Nerolidol displayed significant inhibitory activities on Jack Bean urease with percentage inhibition of 82.4% and 78.6% and IC₅₀ ± SD of 27.4 ± 1.80 and 34.9 ± 3.57 µM respectively. Molecular docking analysis of the interactions between these compounds and active site of the PDB of the enzyme displayed favorable conformational binding with docking scores of −5.3716 and −7.3547 and ligand efficiencies of −0.4883 and −0.4597 for NPE and Nerolidol, respectively. Both interactions were characterized by hydrogen bonding; NPE also displayed π-stacking and hydrophobic interactions. Cytotoxic activity evaluation of both compounds on brine shrimp and mouse fibroblasts revealed no toxicity for both compounds. Conclusively, NPE and Nerolidol could be employed in the treatment of infections engendered by ureolytic activity and could serve as templates in the rational design of functional derivatives that possess higher potencies than the isolated compounds with minimal toxicity.

中文翻译：

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1-硝基-2-苯基乙烷和那罗利多的抗脲酶和细胞毒性活性；从三叶草的种子中分离出两种主要化合物

该研究调查了两种主要精油化合物的抗脲酶和细胞毒性活性。1-Net-2-phenylehtane（NPE）和Nerolidol，从三叶草（Petnettiatripetala）（胡椒果实）种子的丙酮提取物中分离得到。这些化合物的结构表征通过NMR，E1MS和FT-IR光谱技术进行。通过吲哚酚方法获得了化合物对杰克豆脲酶的抗脲酶活性。使用MOE 2015.010程序进行了分子对接分析，以解释化合物与脲酶之间相互作用的可能机制。还对盐水虾（卤虫卤虫）测定了化合物的细胞毒活性。L.）无节幼体和3T3（小鼠成纤维细胞）。NPE和Nerolidol对Jack Bean脲酶表现出显着的抑制活性，抑制百分率分别为82.4％和78.6％和IC ₅₀ SD分别为27.4±1.80和34.9±3.57 µM。这些化合物与酶的PDB活性位点之间的分子对接分析显示了良好的构象结合，NPE和Nerolidol的对接得分分别为-5.3716和-7.3547，配体效率为-0.4883和-0.4597。两种相互作用均以氢键为特征。NPE还显示π堆积和疏水相互作用。两种化合物对盐水虾和小鼠成纤维细胞的细胞毒性活性评估表明，这两种化合物均无毒性。结论是，NPE和Nerolidol可用于治疗由尿素分解活性引起的感染，并可作为合理设计功能性衍生物的模板，这些功能性衍生物的功效要高于分离的化合物，且毒性最小。