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International Journal for Research Trends and Innovation
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ISSN Approved Journal No: 2456-3315 | Impact factor: 8.14 | ESTD Year: 2016
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Volume 10 | Issue 5
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Impact Factor : 8.14
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| Paper Title: | THE DISCOVERY OF POTENTIAL DNMT1 INHIBITORS: A COMBINATION OF VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES |
| Authors Name: | Zubiya Ahsan , Noopur Khare , Abhimanyu Kumar Jha |
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IJRTI_181368
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| Published Paper Id: | IJRTI2010003 |
| Published In: | Volume 5 Issue 10, October-2020 |
| DOI: | |
| Abstract: | Cancer is the uncontrolled division of the cell. Cancer is mainly caused due to mutation and epigenetic changes. DNA methylation is catalyzed by DNA methyltransferases (DNMT), is a major epigenetic modification that modulates gene expression. DNMT1 inhibition is a current challenge in cancer therapy because of inhibition of tumor suppressor genes (TSG) by hypermethylation. Abnormal DNA methylation has key roles in the development and progression of diseases including cancer. Therefore, it is of interest to screen DNMT1 (PDB ID 4WXX) target protein which causes disease with a known ligand compound using computer-aided molecular docking tools. The DNMT1 (PDB ID 4WXX) was retrieved from Protein Data Bank followed by molecular docking of ligands like Luotonin C (CID:102369825),Nimbin (CID: 108058), 2 Aminobenzamide (CID: 6942) and Vasicine (CID: 667496). All the 4 known ligand compounds were analyzed for the interaction with the target. After virtual screening by PyRx and analysis of drug likeliness property with SwissADME, Luotonin C (with the binding free energy of -6.1 kcal/mol) was the only compound found to be suitable as a drug. Through AutoDock Vina and Biovia Discovery studio client 2020 software different poses of Luotonin C were analyzed and finally through structure visualization tool PyMol, the interaction between the DNMT1 and Luotonin C were analyzed. Hence, it can be concluded that Luotonin C may act as a promising drug for the treatment of cancer after in vitro and in vivo studies. |
| Keywords: | DNMT, Docking, Cancer, DNA Methylation, DNMT1 |
| Cite Article: | "THE DISCOVERY OF POTENTIAL DNMT1 INHIBITORS: A COMBINATION OF VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES", International Journal of Science & Engineering Development Research (www.ijrti.org), ISSN:2455-2631, Vol.5, Issue 10, page no.17 - 22, October-2020, Available :http://www.ijrti.org/papers/IJRTI2010003.pdf |
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2456-3315 | IMPACT FACTOR: 8.14 Calculated By Google Scholar| ESTD YEAR: 2016 An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 8.14 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator |
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Published Paper ID: IJRTI2010003
Registration ID:181368
Published In: Volume 5 Issue 10, October-2020
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Page No: 17 - 22 Country: Basti, Uttar Pradesh, India Research Area: Biological Science Publisher : IJ Publication Published Paper URL : https://www.ijrti.org/viewpaperforall?paper=IJRTI2010003 Published Paper PDF: https://www.ijrti.org/papers/IJRTI2010003 |
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ISSN: 2456-3315
Impact Factor: 8.14 and ISSN APPROVED,
Journal Starting Year (ESTD) : 2016
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