Title

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

Authors

Dhanalakshmi Arumugam¹, Sasireka Ganesan² & Karthikeyan Kalimuthu Ayyakkalai Marikkannu^1,*

Affiliation

¹Department of Zoology, N. M. S. S. Vellaichamy Nadar College, Madurai 625019, Tamil Nadu, India; ²Department of Zoology, Sri Meenakshi Government Arts College for Women, Madurai 625002, Tamil Nadu, India; *Corresponding author

Email

K.A.M. Karthikeyan - Email: karthikeyaan@gmail.com

Article Type

Research Article

Date

Received January 1, 2022; Revised April 30, 2022; Accepted April 30, 2022, Published April 30, 2022

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.

Keywords

Molecular docking, chromatographic analysis, mTOR protein kinase, Clerodendrum inerme L.

Citation

Arumugam et al. Bioinformation 18(4): 381-386 (2022)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

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.