文章基本信息

标题：Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
本地全文：下载
作者：Palanisamy Prakash ; Palanisamy Prakash ; G. Archana 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：1
页码：1-8
DOI：10.1016/j.jksus.2021.101679
语种：English
出版社：Elsevier
摘要：AbstractObjectiveAbutilon 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.
关键词：Docking;ADMET;Molecular Dynamics;Phytomolecules