Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors

Abstract

Objective: Abutilon indicum is a medicinal plant belonging to the Malvaceae family. The current study has been developed to detect Abutilon indicum bio-activity to produce an adequate drug design for cancer. Methods: The objective of this work is to perform molecular docking and dynamics as well as inhibitors and cancer cell line studies of Abutilon indicum would be essentially effective to use current strong medicines from oncology therapies. Results: By 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. Conclusion: The 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.

Keywords

• Docking
• ADMET
• Molecular Dynamics
• Phytomolecules