New cytotoxic steroidal glycoside of methanol extract from Kochia prostrata ([Formula: see text]) Schrad was investigated in this study. Bio-guided isolation from ethylacetate fraction of whole plant afforded steroidal glycosides named as 5-ene-dimethylcholest3-O-[Formula: see text]-D-glucoside (Kochioside 1A1), 5-ene-methylcholest3-O-[Formula: see text]-D-glucoside (Kochioside 2A1) and 4-ene-dimethylcholest3-O-[Formula: see text]-D-glucoside (Kochioside 3A1). Their structures were assigned by physical and spectroscopic methods. Kochiosides 1A1–3A1showed inhibitory potential against brine shrimp lethality bioassay with etoposide standard drug. The new steroidal glycoside kochiosides 1A1–3A1showed inhibition values of 8.3201, 8.8205 and 8.2310[Formula: see text][Formula: see text]g/mL, respectively with [Formula: see text] compared to standard etoposide [Formula: see text] (7.4625[Formula: see text][Formula: see text]g/mL) drug. Moreover, six new derivatives were designed by substituting the –NH2and –OCH3at R1, R2 and R3 positions in the isolated compounds. Herein, various molecular descriptors, frontier molecular orbitals (FMO), electron affinity, ionization potential and molecular electrostatic potential (MEP) were carried out to understand the active sites and biological active nature of the new cytotoxic steroidal glycoside kochiosides. The effect of electron donating groups (–NH2and –OCH3) was also investigated on the structural parameters and electronic properties in gas and solvent (DMSO) phases. The energy gap, MEP and reactivity descriptors values demonstrate that the kochioside 3A1retains good reactivity, which is in good agreement with current experimental studies.

中文翻译：

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来自Kochia prostrata(L.) Schrad的新型细胞毒性kochiosides的量子化学、生物活性和抑制潜力的实验探索

本研究研究了来自地肤的甲醇提取物的新细胞毒性甾体糖苷（[公式：见正文]）Schrad。从全植物的乙酸乙酯部分进行生物引导分离得到甾体糖苷，命名为 5-ene-dimethylcholest3-O-[分子式：见正文]-D-葡萄糖苷（Kochioside 1A1), 5-ene-methylcholest3-O-[分子式：见正文]-D-葡萄糖苷（Kochioside 2A1) 和 4-ene-dimethylcholest3-O-[分子式：见正文]-D-葡萄糖苷（Kochioside 3A1）。它们的结构是通过物理和光谱方法分配的。地衣苷1A1–3A1显示出用依托泊苷标准药物对盐水虾致死性生物测定的抑制潜力。新型甾体糖苷 kochiosides 1A1–3A1显示出 8.3201、8.8205 和 8.2310[公式：见正文][公式：见正文]g/mL，与标准依托泊苷[公式：见正文]相比，[公式：见正文]（7.4625[公式：见正文） ][公式：见正文]g/mL)药物。此外，通过替换 -NH 设计了六种新衍生物2和-OCH3在分离的化合物中的 R1、R2 和 R3 位置。在此，进行了各种分子描述符、前沿分子轨道（FMO）、电子亲和力、电离势和分子静电势（MEP），以了解新的细胞毒性甾体糖苷类糖苷的活性位点和生物活性性质。给电子基团的影响（-NH2和-OCH3) 还研究了气相和溶剂 (DMSO) 相中的结构参数和电子特性。能隙、MEP 和反应性描述符值表明，kochioside 3A1保留了良好的反应性，这与当前的实验研究非常吻合。