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In silico Virtual Screening of 10-Hydroxycamptothecine Against Different Cancer Proteins
Current Issue
Volume 5, 2018
Issue 2 (June)
Pages: 6-16   |   Vol. 5, No. 2, June 2018   |   Follow on         
Paper in PDF Downloads: 65   Since Jul. 2, 2018 Views: 1022   Since Jul. 2, 2018
Govindappa Melappa, Natural Product Laboratory, Department of Biotechnology, Dayananda Sagar College of Engineering, Kumaraswamy Layout, Bengaluru, India.
Kalavathi Murugan Kumar, Natural Product Laboratory, Department of Biotechnology, Dayananda Sagar College of Engineering, Kumaraswamy Layout, Bengaluru, India.
Ramakrishna Devappa, Natural Product Laboratory, Department of Biotechnology, Dayananda Sagar College of Engineering, Kumaraswamy Layout, Bengaluru, India.
To know the role of 10-hydroxycamptothecine in anticancer activity, we have selected 45 cancer proteins for in silico study. 10% of the world population death is from different types of cancer and it indicates need of better therapeutic against which are less toxic. 10-hydroxycamptothecine was identified from different plants and endophytic fungal species and exhibiting antioxidant, antimicrobial, anti-inflammatory and anticancer activities. The present research was aimed to know interaction studies of 10-hydroxycamptothecine with various cancers virulent proteins using computer aided virtual screening using iGEMDOCK. The ADMET test clarifies its drug like properties. In present study, selected 45 different cancers proteins were selected based on virulent functions for interaction studies and was identified based on binding energy. The 10-hydroxycamptothecine have shown highest binding energy to cancer virulent proteins viz., BCl-Xl BAK (-100.19 kcal/mol), small cell lung cancer (-115.4 kcal/mol), BAX (-108 kcal/mol), reps1 EH domain (-107.94 kcal/mol), Hodgkin lymphoma (-107.35 kcal/mol), MCF (-94.8 kcal/mol), two ribosome-inactivating proteins (-107.51 kcal/mol), epidermal growth factor (EGF) (-99.9 kcal/mol), Malignant pleural mesothelioma (-94 kcal/mol), MCF-9-EGFR tyrosine kinase (-102.9 kcal/mol), CDK4 in complex with a d-type cyclin (-102.2 kcal/mol), Gastric cancer (-98.01 kcal/mol), Ovarian Cancer (-109 kcal/mol), Oral cancer (-93.5 kcal/mol), HER-2 (-100.28 kcal/mol), BCl-2 (-101.2 kcal/mol), BCl-2 protein (-111.8 kcal/mol), BH3 domain (-102 kcal/mol), BID (-94 kcal/mol), Bcl-2 alpha beta-1 LINEAR complex (-94.8 kcal/mol), MCl-1 (-97.8 kcal/mol), topoisomerase (-101.29 kcal/mol), Topoisomerase 2A (-104.79 kcal/mol), caspase -3 (-118.9 kcal/mol), topo 4 (-103.35 kcal/mol), caspase 9 (-94.1 kcal/mol). The ligand has more binding energy growth factors and receptors, gastric, oral, ovarian cancer and MCl-1 proteins. BCl-2 and its proteins have more attracted to ligand. The ligand has ability to bind topoisomerase, 2A and caspase 3 and 9. The study results concluded that 10-hydroxycamptothecine has higher interacting properties to different cancer proteins and enzymes and therefore it can be used as novel inhibitory agents against different cancers. Molecular docking studies strongly support the experimental results and results of the present data concluded that 10-hydroxycamptothecine clearly shows how it interacts with different cancer proteins and cancer enzymes can lead as potential nontoxic anticancer agent.
10-Hydroxycamptothecine, Anticancer Agent, Virtual Screening, Cancer Proteins, Cancer Enzymes
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