Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract

The mTOR protein is known to be linked with cancer. Therefore, it is of interest to document the molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract. The GC-MS analysis suggested that, totally 25 bioactive comp...

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Autores principales: Arumugam, Dhanalakshmi, Ganesan, Sasireka, Ayyakkalai Marikkannu, Karthikeyan Kalimuthu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9997495/
https://www.ncbi.nlm.nih.gov/pubmed/36909695
http://dx.doi.org/10.6026/97320630018381
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author Arumugam, Dhanalakshmi
Ganesan, Sasireka
Ayyakkalai Marikkannu, Karthikeyan Kalimuthu
author_facet Arumugam, Dhanalakshmi
Ganesan, Sasireka
Ayyakkalai Marikkannu, Karthikeyan Kalimuthu
author_sort Arumugam, Dhanalakshmi
collection PubMed
description The mTOR protein is known to be linked with cancer. Therefore, it is of interest to document the molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract. The GC-MS analysis suggested that, totally 25 bioactive compounds were present in the extract of Clerodendrum inerme. Molecular docking analysis show that the bioactive compounds such as Triethoxysilanol, Piperazine dihydrochloridehydrate, 2,4(1H,3H)-Pyrimidinedione, 5-methyl and 4',7-Dihydroxyflavanone showed good glide score and glide energy within the acceptable and permissible limits of ADME properties for further consideration in drug discovery.
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spelling pubmed-99974952023-03-10 Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract Arumugam, Dhanalakshmi Ganesan, Sasireka Ayyakkalai Marikkannu, Karthikeyan Kalimuthu Bioinformation Research Article The mTOR protein is known to be linked with cancer. Therefore, it is of interest to document the molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract. The GC-MS analysis suggested that, totally 25 bioactive compounds were present in the extract of Clerodendrum inerme. Molecular docking analysis show that the bioactive compounds such as Triethoxysilanol, Piperazine dihydrochloridehydrate, 2,4(1H,3H)-Pyrimidinedione, 5-methyl and 4',7-Dihydroxyflavanone showed good glide score and glide energy within the acceptable and permissible limits of ADME properties for further consideration in drug discovery. Biomedical Informatics 2022-04-30 /pmc/articles/PMC9997495/ /pubmed/36909695 http://dx.doi.org/10.6026/97320630018381 Text en © 2022 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Research Article
Arumugam, Dhanalakshmi
Ganesan, Sasireka
Ayyakkalai Marikkannu, Karthikeyan Kalimuthu
Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract
title Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract
title_full Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract
title_fullStr Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract
title_full_unstemmed Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract
title_short Molecular docking analysis of mTOR protein kinase with chromatographically characterized compounds from Clerodendrum inerme L. leaves extract
title_sort molecular docking analysis of mtor protein kinase with chromatographically characterized compounds from clerodendrum inerme l. leaves extract
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9997495/
https://www.ncbi.nlm.nih.gov/pubmed/36909695
http://dx.doi.org/10.6026/97320630018381
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