A Virtual Screening Approach For Identifying Plants with Anti H5N1 Neuraminidase Activity

Abstract

Recent outbreaks of highly pathogenic and occasional drug-resistant influenza strains have highlighted the need to develop novel anti-influenza therapeutics. Here, we report computational and experimental efforts to identify influenza neuraminidase inhibitors from among the 3000 natural compounds in the Malaysian-Plants Natural-Product (NADI) database. These 3000 compounds were first docked into the neuraminidase active site. The five plants with the largest number of top predicted ligands were selected for experimental evaluation. Twelve specific compounds isolated from these five plants were shown to inhibit neuraminidase, including two compounds with IC50 values less than 92 μM. Furthermore, four of the 12 isolated compounds had also been identified in the top 100 compounds from the virtual screen. Together, these results suggest an effective new approach for identifying bioactive plant species that will further the identification of new pharmacologically active compounds from diverse natural-product resources.

Review on natural products databases: where to find data in 2020

“…The Natural Product Discovery System (NADI) [38] contains over 3000 natural compounds from more than 15,000 Malaysian plant species. Despite being developed and maintained by the University Sains Malaysia, it is not open for academic use.…”

Matrix metalloproteinase9 as the protein target in anti-breast cancer drug discovery: an approach by targeting hemopexin domain

“…The bioinformatics data such as the protein crystal structure, either in apo-form or holoform, is freely downloadable from protein databases such as the Protein Data Bank, commonly abbreviated as PDB (accessible at www.rscb.org). The ligands could also be freely downloaded from chemical databases such as ZINC [98], Natural Product Discovery (NADI) [99] and National Cancer Institute (NCI) [100]. Alternatively, if the ligand is a new chemical entity, its molecular structure could be directly drawn based on their chemical structures shown in published articles.…”

On the Redundancy of Natural Products Public Databases and Where to Find Data in 2020 - A Review on Natural Products Databases

“…The database offers rich and high-quality metadata on food NP activities and structures and limited free access to scientists to try the resource. The Natural Product Discovery System (NADI) [34] contains over 3000 natural compounds from more than 15000 Malaysian plant species. Despite being developed and maintained by the University Sains Malaysia, it is not open for academic use.…”