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Escalating incidences of cancer, especially in developed and developing countries, demand evaluation of potential unexplored natural drug resources. Here, anticancer potential of 9-Ethyliminomethyl-12-(morpholin-4-ylmethoxy)-5,8,13,16-tetraaza -hexacene-2,3-dicarboxylic acid (EMTAHDCA) isolated from fresh water cyanobacterium  Nostoc  sp. MGL001 was screened through  in silico, in vitro , and  in vivo  studies. For  in silico  analysis, EMTAHDCA was selected as ligand and 11 cancer related proteins (Protein Data Bank ID:  1BIX ,  1NOW ,  1TE6 ,  2RCW ,  2UVL ,  2VCJ ,  3CRY ,  3HQU ,  3NMQ ,  5P21 , and  4B7P ) which are common targets of various anticancer drugs were selected as receptors. The results obtained from  in silico  analysis showed that EMTAHDCA has strong binding affinity for all the 11 target protein receptors. The ability of EMTAHDCA to bind active sites of cancer protein targets indicated that it is functionally similar to commercially available anticancer drugs. For assessing cellular metabolic activities,  in vitro  studies were performed by using calorimetric assay  viz . 3-(4,5-dimethylthiazol-2-yl)-2,5 diphenyltetrazolium bromide (MTT). Results showed that EMTAHDCA induced significant cytotoxic response against Dalton's lymphoma ascites (DLA) cells in a dose and time dependent manner with an inhibitory concentration (IC 50 ) value of 372.4 ng/mL after 24 h of incubation. However, in case of normal bone marrow cells, the EMTAHDCA did not induce cytotoxicity as the IC 50  value was not obtained even with higher dose of 1,000 ng/mL EMTAHDCA. Further,  in vivo  studies revealed that the median life span/survival days of tumor bearing mice treated with EMTAHDCA increased significantly with a fold change of ~1.9 and 1.81 corresponding to doses of 5 and 10 mg/kg body weight (B.W.) of EMTAHDCA respectively, as compared to the DL group. Our results suggest that 5 mg/kg B.W. is effective since the dose of 10 mg/kg B.W. did not show any significant difference as compared to 5 mg/kg B.W. Taken together, our findings based on  in silico, in vitro , and  in vivo  analyses suggest that EMTAHDCA has potential anticancer effects, and thus, can be considered for cancer treatment.

frontiers in pharmacology

The Combined Use of in Silico, in Vitro, and in Vivo Analyses to Assess Anti-cancerous Potential of a Bioactive Compound from Cyanobacterium Nostoc sp. MGL001