Computational screening of the active compounds isolated from the macro algae Valaniopsis Pachynema, against AKT1, a cancer drug target protein

S. Sona Selva Malar, J. Margar

Abstract

Drug target identification and metabolic pathway reconstruction are the significant components in the present cancer research. Kinase protein target is one of the niche domains in the cancer studies because the cascade of protein plays a wide role in cell progression. In this study, an attempt has been made on protein kinase B, also known as AKT or AKT1 in human, coded by AKT1 gene with different synonyms. The compounds such as Hydnocarpic and Pristane isolated from Valoniopsis pachynema, a green algae, are targeted against AKT1.Theoretical results were found for the synonym Hydnocarpic acid and Drug target protein(AKT1) which showed three interactions with estimated free energy of binding of -5.50 kcal/mol. On the other hand another synonym Pristane with Drug target protein(AKT1), had eight interactions with an estimated free energy of binding of -6.40 kcal/mol. Since for both the compounds the free energy binding was found to be negative, these compounds could be well expected to serve as effective drug candidates and may be used for the treatment of cancer after carrying out the required clinical trials.