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Peptaloid: A Comprehensive Database for Exploring Peptide Alkaloid
Bibhu Prasad Behera1,2, Hemangini Naik3, V Badireenath Konkimalla1,2
1School of Biological Sciences, National Institute of Science Education and Research, HBNI, Jatni, Odisha 752050, India.
Journal of Chemical Information and Modeling
|November 1, 2024
Summary
Peptaloid is the first database for peptide alkaloids, offering over 161,000 entries with detailed properties. This resource aids drug discovery and other scientific fields by centralizing crucial data.
Area of Science:
- Biochemistry
- Pharmacology
- Bioinformatics
Background:
- Peptide alkaloids are structurally diverse natural compounds with significant biological activities.
- Research has been hindered by a lack of centralized, comprehensive data resources.
- Fragmented information poses challenges for drug discovery and therapeutic development.
Purpose of the Study:
- To create the first dedicated database for peptide alkaloid molecules.
- To consolidate structural, physicochemical, and pharmacological data.
- To facilitate efficient research and application of peptide alkaloids.
Main Methods:
- Compilation of over 161,000 peptide alkaloid entries.
- Integration of advanced computational tools and machine learning.
- Generation of ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles.
Main Results:
- Peptaloid provides a comprehensive resource for peptide alkaloids.
- The database includes detailed molecular and pharmacological information.
- ADMET profiles are generated to assist in identifying therapeutic candidates.
Conclusions:
- Peptaloid addresses a critical gap in peptide alkaloid research.
- The database supports drug discovery, ecology, and material sciences.
- Peptaloid is poised to drive innovation and collaboration across disciplines.
