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

Farooq Saleem; Rashad Mehmood; Saima Mehar; Muhammad Tahir Javed Khan; Zaheer-Ud-Din Khan; Muhammad Ashraf; Muhammad Sajjad Ali; Iskandar Abdullah; Matheus Froeyen; Muhammad Usman Mirza; Sarfraz Ahmad

doi:10.3390/antiox8070231

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

Antioxidants (Basel). 2019 Jul 19;8(7):231. doi: 10.3390/antiox8070231.

Authors

Affiliations

¹ Punjab University College of Pharmacy, University of the Punjab, Lahore 54000, Pakistan.
² Faculty of Pharmacy, University of Central Punjab, Lahore 54000, Pakistan.
³ Department of Chemistry, University of Education, Vehari Campus, Vehari 61100, Pakistan.
⁴ Department of Chemistry, Sardar Bahadur Khan Women University Quetta 87300, Pakistan, Pakistan.
⁵ Botany Department, Government College University, Lahore 54000, Pakistan.
⁶ Department of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan.
⁷ Institute of Molecular Biology and Biotechnology, University of Lahore, Lahore 54600, Pakistan.
⁸ Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia.
⁹ Department of Pharmaceutical and Pharmacological Sciences, Rega Institute for Medical Research, Medicinal Chemistry, University of Leuven, B-3000 Leuven, Belgium.
¹⁰ Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. sarfraz.ahmad@um.edu.my.

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.

Keywords: 2,2-diphenyl-1-picrylhydrazyl (DPPH); Pteris cretica L.; isolation; molecular docking; neurodegenerative; α-glucosidase.