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

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...

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Autores principales:	Palanisamy Prakash, G. Archana, Ekambaram Gayathiri, Vimalraj Mani, Rengarajan Manivasagaperumal, Balamurugan Vinoth, Karlapudi Abraham Peele, Kuppusamy Selvam, Anand Thirupathi, Hissah Abdulrahman Alodaini, Munirah Abdullah Al-Dosary, Ashraf Atef Hatamleh, Soon Woong Chang, Balasubramani Ravindran
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2022
Materias:	Docking ADMET Molecular Dynamics Phytomolecules Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/db338acd77e14525a40e6f6a41c3b813
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spelling	oai:doaj.org-article:db338acd77e14525a40e6f6a41c3b8132021-11-16T04:09:09ZPharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors1018-364710.1016/j.jksus.2021.101679https://doaj.org/article/db338acd77e14525a40e6f6a41c3b8132022-01-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1018364721003414https://doaj.org/toc/1018-3647Objective: 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.Palanisamy PrakashG. ArchanaEkambaram GayathiriVimalraj ManiRengarajan ManivasagaperumalBalamurugan VinothKarlapudi Abraham PeeleKuppusamy SelvamAnand ThirupathiHissah Abdulrahman AlodainiMunirah Abdullah Al-DosaryAshraf Atef HatamlehSoon Woong ChangBalasubramani RavindranElsevierarticleDockingADMETMolecular DynamicsPhytomoleculesScience (General)Q1-390ENJournal of King Saud University: Science, Vol 34, Iss 1, Pp 101679- (2022)
institution	DOAJ
collection	DOAJ
language	EN
topic	Docking ADMET Molecular Dynamics Phytomolecules Science (General) Q1-390
spellingShingle	Docking ADMET Molecular Dynamics Phytomolecules Science (General) Q1-390 Palanisamy Prakash G. Archana Ekambaram Gayathiri Vimalraj Mani Rengarajan Manivasagaperumal Balamurugan Vinoth Karlapudi Abraham Peele Kuppusamy Selvam Anand Thirupathi Hissah Abdulrahman Alodaini Munirah Abdullah Al-Dosary Ashraf Atef Hatamleh Soon Woong Chang Balasubramani Ravindran Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
description	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.
format	article
author	Palanisamy Prakash G. Archana Ekambaram Gayathiri Vimalraj Mani Rengarajan Manivasagaperumal Balamurugan Vinoth Karlapudi Abraham Peele Kuppusamy Selvam Anand Thirupathi Hissah Abdulrahman Alodaini Munirah Abdullah Al-Dosary Ashraf Atef Hatamleh Soon Woong Chang Balasubramani Ravindran
author_facet	Palanisamy Prakash G. Archana Ekambaram Gayathiri Vimalraj Mani Rengarajan Manivasagaperumal Balamurugan Vinoth Karlapudi Abraham Peele Kuppusamy Selvam Anand Thirupathi Hissah Abdulrahman Alodaini Munirah Abdullah Al-Dosary Ashraf Atef Hatamleh Soon Woong Chang Balasubramani Ravindran
author_sort	Palanisamy Prakash
title	Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
title_short	Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
title_full	Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
title_fullStr	Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
title_full_unstemmed	Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors
title_sort	pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting egfr inhibitors
publisher	Elsevier
publishDate	2022
url	https://doaj.org/article/db338acd77e14525a40e6f6a41c3b813
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Pharmakinetics studies, molecular docking and discovery of anti- proliferative agents and its targeting EGFR inhibitors

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