Marine Drug Discovery Database (MDDD) – A Database of In silico Predicted Physico-Chemical, Drug Likeness and Toxicological Properties of Marine Compounds

Authors: Sripathy R, Vidya A, Balasubramanian V, Arokiaraj A, Ramchand CN, Sundararaman M
Publication: J Adv Bioinf Appl Res
Keywords: actinomyces, cyanobacteria, drug development, drug likeness, fungi, in silico, marine compounds, physic-chemical, sponges, Toxicity
Software: ADMET Predictor®

Abstract

Marine is one of the largest and richest natural resources of bioactive compounds. Constant efforts have been made to screen and develop drug using these vast and chemically diverse marine compounds. Drug likeness and toxicological property screening are basic requirements of any bioactive compounds to move forward from hit to drug. Hence in this study, drug likeness and toxicological properties of set of marine compounds were predicted using in silico tools and results were compiled in the form of data base to aid drug development using marine bioactive compounds. Marine compounds were collected from PubChem and subjected to in silico analysis using ADMET predictor, validated commercial software for predicting physico-chemical, drug likeness and toxicity. Total of 252 marine compounds from various marine bioresources including bacteria, actinomyces, cyanobacteria, fungi and sponges were collected. Results of in silico analysis were compiled as – Marine Drug Discovery Database (MDDD). MDDD is freely accessible to all the researchers at www.bdu.ac.in/MDDD/MDDD is expected to improve drug discovery and development from marine bioactive compounds.