Computational Analysis of Naturally Occurring Marine Compounds (NOMC) Targeting Gap Junctions and Cell Adhesive Molecules for the Identification of Anticancer Drug Targets

S.K. Patel*, S. Prasanth Kumar1, Y.T. Jasrai1,H.A. Pandya1, and R.M. Rawal2
1Department of Botany, University School of Sciences,
Gujarat University, Ahmedabad-382415, Gujarat, India
2Division of Medicinal Chemistry & Pharmacogenomics,
Department of Cancer Biology, The Gujarat Cancer & Research Institute,
Asarwa, Ahmedabad-380 016, India.

The Journal of Computational Intelligence in Bioinformatics 2011: 4(2), pp. 161-171

Abstract

Compounds and metabolites from marine organisms established a new arena

for marine pharmacy primarily due to their diverse biological activities. In the

long run of anticancer drug development pipeline, some of the naturally

occurring marine compounds (NOMCs) appear to be potential candidates and

few are commercialized. In the present study, investigation of NOMCs from

Marine Algae, Sponges, Corals, Bacteria, Cnardians, and Marine Fish was

carried out targeted against Gap junctions (Connexin 26, Connexin 43) and

Cell Adhesive molecules (Cadherins, Integrins) via molecular docking studies.

The in silico effectiveness of NOMCs was studied based upon the interaction

with the protein’s active site residues with less binding energy. The interacting

NOMCs were further filtered to predict the bioavailability and drug likeness

properties. Manoalide from Marine Sponges was shown to be a better

interacting ligand with low binding energy (-121.693 kcal/mol) and passed all

the physicochemical parameters for drug likeness. This work encourages the

development of NOMCs with some chemical modifications to augment more

efficacy and better activity.

Keywords: Naturally occurring marine compounds (NOMCs), Gap junctions,

Cell adhesive molecules, Molecular docking, Anticancer activity