Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from Pteris cretica L.

Saleem, Farooq and Mehmood, Rashad and Mehar, Saima and Khan, Muhammad Tahir Javed and Khan, Zaheer-ud-Din and Ashraf, Muhammad and Ali, Muhammad Sajjad and Abdullah, Iskandar and Froeyen, Matheus and Mirza, Muhammad Usman and Ahmad, Sarfraz (2019) Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from Pteris cretica L. Antioxidants, 8 (7). p. 231. ISSN 2076-3921

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Official URL: https://doi.org/10.3390/antiox8070231

Abstract

Members of genus Pteris have their established role in the traditional herbal medicine system. In the pursuit to identify its biologically active constituents, the specie Pteris cretica L. (P. cretica) was selected for the bioassay-guided isolation. Two new maleates (F9 and CB18) were identified from the chloroform extract and the structures of the isolates were elucidated through their spectroscopic data. The putative targets, that potentially interact with both of these isolates, were identified through reverse docking by using in silico tools PharmMapper and ReverseScreen3D. On the basis of reverse docking results, both isolates were screened for their antioxidant, acetylcholinesterase (AChE) inhibition, α-glucosidase (GluE) inhibition and antibacterial activities. Both isolates depicted moderate potential for the selected activities. Furthermore, docking studies of both isolates were also studied to investigate the binding mode with respective targets followed by molecular dynamics simulations and binding free energies. Thereby, the current study embodies the poly-pharmacological potential of P. cretica. © 2019 by the authors. Licensee MDPI, Basel, Switzerland.

Item Type: Article
Uncontrolled Keywords: Pteris cretica L.; isolation; molecular docking; neurodegenerative; α-glucosidase; 2,2-diphenyl-1-picrylhydrazyl (DPPH)
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Science > Dept of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 24 Jan 2020 01:43
Last Modified: 24 Jan 2020 01:43
URI: http://eprints.um.edu.my/id/eprint/23565

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