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首页> 外文期刊>Journal of King Saud University >Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
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Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors

机译：药物研究，分子对接和抗增殖药物的发现及其靶向EGFR抑制剂

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ObjectiveAbutilon indicumis a medicinal plant belonging to the Malvaceae family. The current study has been developed to detectAbutilon indicumbio-activity to produce an adequate drug design for cancer.MethodsThe objective of this work is to perform molecular docking and dynamics as well as inhibitors and cancer cell line studies ofAbutilon indicumwould be essentially effective to use current strong medicines from oncology therapies.ResultsBy Docking best finding binding energy ?12.02?kcal/mol (ARG310, ASP323, SER291, THR358, GLU293) amino acid has been found to be immersed in the formation of the hydrogen interaction. This finding also indicates that a range of compounds are ADMET positive drug molecules in cancer studies. Network pharmacology showed that the signal rule ERG, PTEN, NKX31, AR, ETV4, STAT3, PTPN11, CBL, KRAS, EREG, STAT3, GRB2, HRAS, and SHC1, and the axis of DRD2. Molecular simulation trajectories show that RMS deviation profiles were relatively stable during the simulation and it indicated the orientations were created by the docking studies. In cell lines MCF-7, the active compound R-N-1′-methoxycarbonyl-2′-phenylethyl-4-hydroxy benzamide has anticancer inhibitory 76.56% at 100?μg/mL. The ASP323 interaction of EGFR inhibitors interaction molecules were derived that can be successfully used to explain the cancer activities.ConclusionThe results of pharmacodynamic and toxicity for natural organic derived compound and its active results epidermal growth factor receptor for identifying novel drugs for the treatment confirms compound moderate to a good cancer drug.
机译：客观的柔子贴上属于麦芽糖科的药用植物。目前的研究已经开发出来，用于检测巨型活动，为癌症产生足够的药物设计。这项工作的目的是进行分子对接和动力学以及抑制剂和癌细胞系研究的恐怖隆起的目的是基本有效使用电流使用电流从肿瘤治疗中的药物。已经发现，已经发现了最佳发现结合能量？12.02？Kcal / mol（Arg310，Asc323，Ser291，Thr358，Glu293）氨基酸浸入形成氢相互作用中。该发现还表明，癌症研究中的一系列化合物是探测患者阳性药物分子。网络药理学表明，信号规则ERG，PTEN，NKX31，AR，ETV4，STAT3，PTPN11，CBL，KRAS，EREG，STAT3，GRB2，HRAS和SHC1以及DRD2的轴线。分子仿真轨迹表明，在模拟期间RMS偏差轮廓相对稳定，表明了对接研究创建的方向。在细胞系MCF-7中，活性化合物R-N-1'-甲氧基羰基-2'-苯基乙基-4-羟基苯甲酰胺在100μg/ ml时具有抗癌抑制76.56％。衍生EGFR抑制剂相互作用分子的ASP323的相互作用，其可以成功地用于解释癌症活性。结论药物动力学和天然有机衍生化合物的毒性结果及其活性结果表皮生长因子受体，用于鉴定用于鉴定用于治疗的新药的表皮生长因子受体证实了化合物中度对良好的癌症药物。

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