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DPU: INTERDISCIPLINARY CONFERENCE
Year : 2020  |  Volume : 7  |  Issue : 5  |  Page : 26-29

Molecular docking studies of flavanone and its derivatives on pi3k pathway to search for potential target against cancer


1 School of Biotechnology and Bioinformatics, D. Y. Patil University, Navi Mumbai, Maharashtra, India
2 Bioinformatics Research Laboratory, Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Pune, Maharashtra, India

Correspondence Address:
Kakumani Venkateswara Swamy
Bioinformatics Research Laboratory, Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Tathawade Campus, Tathawade, Pune - 411 033, Maharashtra
India
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Source of Support: None, Conflict of Interest: None


DOI: 10.4103/jdrr.jdrr_69_19

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Derivatives of flavanone are reported to have a major role in cell cycle arrest and metastasis and invasion and angiogenesis. Among them, PI3K-Akt pathway is a vital pathway for drug target. A co-crystal structure of Akt1 complex with substrate peptide and inhibitor Protein Data Bank (PDB ID: 3CQW) was used to study the interactions between the existing drug databases such as DrugBank, PubChem, and Zinc. Newly designed compounds were based on the modifications at the B-ring position of the core structure of flavanone. As per recent literature, the modifications at the B-ring position would enhance the stability and maintain the anticancer activity. The screened compounds were docked against Akt protein with defined grid space advance docking tool FlexX used for docking calculation. Based on the hydrogen bond and electrostatic potential interaction with targeted protein, favorable conformations were calculated. These studies would help in designing and development of new lead molecules through in silico analysis.


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