Chemoinformatics approach for building molecular networks from marine organisms

TitleChemoinformatics approach for building molecular networks from marine organisms
Publication TypeJournal Article
Year of Publication2015
AuthorsKarthikeyan, M, Nimje, D, Pahujani, R, Tyagi, K, Bapat, S, Vyas, R, Padmakumar, KPillai
JournalCombinatorial Chemistry & High Throughput Screening
Volume18
Issue7
Pagination673-684
Date PublishedJAN
ISSN1386-2073
KeywordsChemoinformatics, Drug design, marine, virtual library
Abstract

Natural products obtained from marine sources are considered to be a rich and diverse source of potential drugs. In the present work we demonstrate the use of chemoinformatics approach for the design of new molecules inspired by molecules from marine organisms. Accordingly we have assimilated information from two major scientific domains namely chemoinformatics and biodiversity informatics to develop an interactive marine database named MIMMO (Medicinally Important Molecules from Marine Organisms). The database can be queried for species, molecules, scaffolds, drugs, diseases and associated cumulative biological activity spectrum along with links to the literature resources. Molecular informatics analysis of the molecules obtained from MIMMO was performed to study their chemical space. The distinct skeletal features of the biologically active compounds isolated from marine species were identified. Scaffold molecules and species networks were created to identify common scaffolds from marine source and drug space. An analysis of the entire molecular data revealed a unique list of around 2000 molecules from which ten most frequently occurring distinct scaffolds were obtained.

DOI10.2174/1386207318666150703112950
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)1.041
Divison category: 
Chemical Engineering & Process Development
Physical and Materials Chemistry