Authors: Bhupender Singh, Nishi Kumari, Ayush Upadhyay, Bhavini Pahuja, Eugenia Covernton, Kishan Kalia, Kanika Tuteja, Priyanka Rani Paul, Rakesh Kumar, Mayur Sudhakar Zarkar, Anshu Bhardwaj
Year: 2025
Journal: Journal of Cheminformatics
DOI: 10.1186/s13321-025-01049-6
Summary#
This paper presents the Nipah Virus Inhibitor Knowledgebase (NVIK), a resource for NiV drug discovery containing manually curated NVIs with IC50/EC50 values in the nanomolar range. The authors prioritised top 10 NVIs based on robustness of assays, physicochemical properties and their toxicity profiles.
Key Findings#
- Creation of NVIK containing 220 NVIs with 142 unique small molecule inhibitors
- Reported IC50/EC50 values as low as 0.47 nM for some inhibitors
- 124 (87.32%) compounds cleared the PAINS filter
- More than 90% of the NVIs are singletons with diverse structural features
- Top 10 NVIs prioritised based on robustness, physicochemical properties and toxicity profiles
Methodology#
- Study Type: Research
Topics#
Cheminformatics, Antivirals, Nipah Virus
Relevance#
The NVIK can contribute to the development of druglike anti-nipah molecules and address the urgent need for accelerated research & development for NiV.