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Abstract
Fungal endophytes are a major source of anti-infective agents and other medically relevant compounds. However, their classical blinded-chemical investigation is a challenging process due to their highly complex chemical makeup. Thus, utilizing cheminformatics tools such as metabolomics and computer-aided modelling is of great help deal with such complexity and select the most probable bioactive candidates. In the present study, we have explored the fungal endophytes associated with the well-known antimalarial medicinal plant Artemisia annua for their production of further antimalarial agents. Based on the preliminary antimalarial screening of these endophytes and using LC-HRMS-based metabolomics and multivariate analyses, we suggested different potentially active metabolites (compounds 1–8). Further in silico investigation using the neural-network-based prediction software PASS led to the selection of a group of quinone derivatives (compounds 1–5) as the most possible active hits. Subsequent in vitro validation revealed emodin (1) and physcion (2) to be potent antimalarial candidates with IC50 values of 0.9 and 1.9 µM, respectively. Our approach in the present investigation therefore can be applied as a preliminary evaluation step in the natural products drug discovery, which in turn can facilitate the isolation of selected metabolites notably the biologically active ones.
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1 King Abdulaziz University, Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, Jeddah, Saudi Arabia (GRID:grid.412125.1) (ISNI:0000 0001 0619 1117); King Abdulaziz University, Molecular Diagnostic Lab, King Abdulaziz University Hospital, Jeddah, Saudi Arabia (GRID:grid.412125.1) (ISNI:0000 0001 0619 1117)
2 Nahda University, Department of Pharmacognosy, Faculty of Pharmacy, Beni-Suef, Egypt (GRID:grid.442628.e) (ISNI:0000 0004 0547 6200)
3 Beni-Suef University, Department of Microbiology and Immunology, Faculty of Pharmacy, Beni-Suef, Egypt (GRID:grid.411662.6) (ISNI:0000 0004 0412 4932)
4 Nahda University, Department of Microbiology and Immunology, Beni-Suef, Egypt (GRID:grid.442628.e) (ISNI:0000 0004 0547 6200); Egypt Center for Research and Regenerative Medicine (ECRRM), Department of Virology, Cairo, Egypt (GRID:grid.442628.e)
5 Beni-Suef University, Department of Microbiology and Immunology, Faculty of Pharmacy, Beni-Suef, Egypt (GRID:grid.411662.6) (ISNI:0000 0004 0412 4932); Mutah University, Department of Pharmaceutics and Pharmaceutical Technology, College of Pharmacy, Karak, Jordan (GRID:grid.440897.6) (ISNI:0000 0001 0686 6540)
6 Nahda University, Department of Pharmacognosy, Faculty of Pharmacy, Beni-Suef, Egypt (GRID:grid.442628.e) (ISNI:0000 0004 0547 6200); National Center for Radiation Research and Technology, Atomic Energy Authority, Drug Radiation Research Department, Cairo, Egypt (GRID:grid.429648.5) (ISNI:0000 0000 9052 0245)
7 Minia University, Department of Pharmacognosy, Faculty of Pharmacy, Minia, Egypt (GRID:grid.411806.a) (ISNI:0000 0000 8999 4945)
8 Minia University, Department of Botany and Microbiology, Faculty of Science, Minia, Egypt (GRID:grid.411806.a) (ISNI:0000 0000 8999 4945)
9 RWTH Aachen University, Division of Cellular and Applied Infection Biology, Institute of Zoology, Aachen, Germany (GRID:grid.1957.a) (ISNI:0000 0001 0728 696X)
10 University of the West of Scotland, School of Computing, Engineering and Physical Sciences, Paisley, UK (GRID:grid.15756.30) (ISNI:000000011091500X)
11 Nahda University, Department of Pharmacognosy, Faculty of Pharmacy, Beni-Suef, Egypt (GRID:grid.442628.e) (ISNI:0000 0004 0547 6200); Beni-Suef University, Department of Pharmacognosy, Faculty of Pharmacy, Beni-Suef, Egypt (GRID:grid.411662.6) (ISNI:0000 0004 0412 4932)
12 Princess Nourah Bint Abdulrahman University, Biology Department, College of Science, Riyadh, Saudi Arabia (GRID:grid.449346.8) (ISNI:0000 0004 0501 7602)
13 Minia University, Department of Pharmacognosy, Faculty of Pharmacy, Minia, Egypt (GRID:grid.411806.a) (ISNI:0000 0000 8999 4945); Deraya University, Department of Pharmacognosy, Faculty of Pharmacy, Minia, Egypt (GRID:grid.411806.a)
14 King Saud University, Bioproducts Research Chair, Zoology Department, College of Science, Riyadh, Saudi Arabia (GRID:grid.56302.32) (ISNI:0000 0004 1773 5396); Beni-Suef University, Botany and Microbiology Department, Faculty of Science, Beni-Suef, Egypt (GRID:grid.411662.6) (ISNI:0000 0004 0412 4932)