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Prediction of interaction of gymnemagenol and dasyscyphin C with cancer drug target proteins by In Silico molecular docking studies
V. Gopiesh Khanna,
Published in Nova Science Publishers, Inc.
Pages: 45 - 53
The aim of the present study was to assess the interaction between active compounds and cancer drug target enzymes by In silico molecular docking approach two previously isolated bioactive compounds gymnemagenol (C30 H50 O4) and dasyscyphin C (C28H40O8) isolated from Gymnema sylvestre and Eclipta prostrata, respectively, have been shown to possess cytotoxic activity against cancer cells under in vitro conditions. The mechanism of action of these compounds against cancer cells was not known. Hence a study was planned to predict the interaction of these compounds with some of the cancer drug target proteins. Gymnemagenol showed highest interaction with protein kinase I with the binding energy of -9.67 Kcal/M followed by human protein kinase CK2 (-7.98 Kcal/M) and topoisomerase II (-6.78 Kcal/M). Dasyscyphin C showed interaction with human protein kinase CK2 with the binding energy of -5.9 Kcal/M and towards topoisomerase II A (4.59 Kcal/M). Based on our results it can be concluded that the cytotoxic activity exhibited by bioactive compounds is due to its interaction with drug target proteins of cancer cells. © 2013 by Nova Science Publishers, Inc. All rights reserved.
About the journal
JournalNew Developments in Blue Biotechnology and Environmental Pollution Assessment
PublisherNova Science Publishers, Inc.