Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis
Human papillomavirus (HPV) infection is the leading cause of cancer mortality among women worldwide. The life-threatening infection caused by HPV demands the need for designing anticancerous drugs. In the recent years, different compounds from natural origins, such as carrageenan, curcumin, epigallo...
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| Format: | Article |
| Language: | English |
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BioMed Central
2014-06-01
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| Series: | Genomics & Informatics |
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| Online Access: | http://genominfo.org/upload/pdf/gni-12-64.pdf |
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| author | Satish Kumar Lingaraja Jena Sneha Galande Sangeeta Daf Kanchan Mohod Ashok K. Varma |
| author_facet | Satish Kumar Lingaraja Jena Sneha Galande Sangeeta Daf Kanchan Mohod Ashok K. Varma |
| author_sort | Satish Kumar |
| collection | DOAJ |
| description | Human papillomavirus (HPV) infection is the leading cause of cancer mortality among women worldwide. The life-threatening infection caused by HPV demands the need for designing anticancerous drugs. In the recent years, different compounds from natural origins, such as carrageenan, curcumin, epigallocatechin gallate, indole-3-carbinol, jaceosidin, and withaferin, have been used as a hopeful source of anticancer therapy. These compounds have been shown to suppress HPV infection by different researchers. In the present study, we explored these natural inhibitors against E6 oncoprotein of high-risk HPV-16, which is known to inactivate the p53 tumor suppressor protein. A robust homology model of HPV-16 E6 was built to anticipate the interaction mechanism of E6 oncoprotein with natural inhibitory molecules using a structure-based drug designing approach. Docking analysis showed the interaction of these natural compounds with the p53-binding site of E6 protein residues 113-122 (CQKPLCPEEK) and helped the restoration of p53 functioning. Docking analysis, besides helping in silico validation of natural compounds, also helps understand molecular mechanisms of protein-ligand interactions. |
| format | Article |
| id | doaj-art-87dd640326ef44ee95b9b1aead822c1f |
| institution | Kabale University |
| issn | 1598-866X 2234-0742 |
| language | English |
| publishDate | 2014-06-01 |
| publisher | BioMed Central |
| record_format | Article |
| series | Genomics & Informatics |
| spelling | doaj-art-87dd640326ef44ee95b9b1aead822c1f2025-02-02T16:50:55ZengBioMed CentralGenomics & Informatics1598-866X2234-07422014-06-01122647010.5808/GI.2014.12.2.64129Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking AnalysisSatish Kumar0Lingaraja Jena1Sneha Galande2Sangeeta Daf3Kanchan Mohod4Ashok K. Varma5Bioinformatics Centre & Biochemistry, Mahatma Gandhi Institute of Medical Sciences, Sevagram 442-102, India.Bioinformatics Centre & Biochemistry, Mahatma Gandhi Institute of Medical Sciences, Sevagram 442-102, India.Bioinformatics Centre & Biochemistry, Mahatma Gandhi Institute of Medical Sciences, Sevagram 442-102, India.Datta Meghe Institute of Medical Sciences (Deemed University), Nagpur 440-022, India.Bioinformatics Centre & Biochemistry, Mahatma Gandhi Institute of Medical Sciences, Sevagram 442-102, India.Advanced Centre for Treatment, Research & Education in Cancer, Khargar, Navi Mumbai 410-210, India.Human papillomavirus (HPV) infection is the leading cause of cancer mortality among women worldwide. The life-threatening infection caused by HPV demands the need for designing anticancerous drugs. In the recent years, different compounds from natural origins, such as carrageenan, curcumin, epigallocatechin gallate, indole-3-carbinol, jaceosidin, and withaferin, have been used as a hopeful source of anticancer therapy. These compounds have been shown to suppress HPV infection by different researchers. In the present study, we explored these natural inhibitors against E6 oncoprotein of high-risk HPV-16, which is known to inactivate the p53 tumor suppressor protein. A robust homology model of HPV-16 E6 was built to anticipate the interaction mechanism of E6 oncoprotein with natural inhibitory molecules using a structure-based drug designing approach. Docking analysis showed the interaction of these natural compounds with the p53-binding site of E6 protein residues 113-122 (CQKPLCPEEK) and helped the restoration of p53 functioning. Docking analysis, besides helping in silico validation of natural compounds, also helps understand molecular mechanisms of protein-ligand interactions.http://genominfo.org/upload/pdf/gni-12-64.pdfDNA probes HPVmolecular dockingneoplasmsplant products |
| spellingShingle | Satish Kumar Lingaraja Jena Sneha Galande Sangeeta Daf Kanchan Mohod Ashok K. Varma Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis Genomics & Informatics DNA probes HPV molecular docking neoplasms plant products |
| title | Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis |
| title_full | Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis |
| title_fullStr | Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis |
| title_full_unstemmed | Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis |
| title_short | Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis |
| title_sort | elucidating molecular interactions of natural inhibitors with hpv 16 e6 oncoprotein through docking analysis |
| topic | DNA probes HPV molecular docking neoplasms plant products |
| url | http://genominfo.org/upload/pdf/gni-12-64.pdf |
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