Molecular Docking Evalution of Cedrus deodara Secondary Metabolites as a Potent Anti-Ovarian Cancer Agent

Year : 2023 | Volume : 01 | Issue : 01 | Page : 55-69

    Priyadharshini Pillai

  1. Student, Department of Biotechnology, Pillai College of Arts, Commerce and Science (Autonomous), New Panvel, Mumbai, Maharashtra, India


Objective: According to the statistics of year 2022 it was seen that cancer total cases is 14,61,427. After breast cancer, ovarian cancer is the second most frequent cancer among women. The estrogen receptor (PDB ID: 1X7E), progesterone receptor (PDB ID: 1A28) and Phosphoinositide 3-kinases (PDB ID: 4FJY) can be considered as target protein for the ovarian cancer. The plant Cedrus deodara and its phytochemicals are choosen in this study to identify their pharmacological characteristics and the inhibitory effects against the target protein which are said to be involved in ovarian cancer. Infugem and Melphalan are the FDA approved ovarian cancer drug. This drug is also chosen to compare the inhibitory effect of plant derivative and the drugs. Methods: In this study, 30 phytochemicals were selected to know their binding affinity towards the protein targets.2 FDA approved were also docked against all the 3 target proteins. The target proteins were purified and missing residue was modelled using BIOVIA Discovery studio then the protein structure analysis was also performed using PDB Sum generate. Using ADMETlab 2.0 pharmacological studies were performed. Result: The Oleanolic acid and 7beta-Hydroxydehydroabietic acid ligands showed the lowest binding affinity towards all three target proteins. By comparing the docking results of phytochemicals and FDA approved drug it is seen that the plant phytochemicals have the best binding affinity and all the phytochemical fulfil the criteria of ADMET analysis. Conclusion: According to the result observed from docking we can conclude that the ligands Oleanolic acid and 7beta-Hydroxydehydroabietic acid are showing the inhibitory action against the all three target proteins. Further In vitro study has to be performed.

Keywords: Molecular docking, ovarian cancer, progesterone receptor, Phosphoinositide 3-kinases, Cedrus deodara, ADMET analysis.

[This article belongs to International Journal of Molecular Biotechnological Research(ijmbr)]

How to cite this article: Priyadharshini Pillai Molecular Docking Evalution of Cedrus deodara Secondary Metabolites as a Potent Anti-Ovarian Cancer Agent ijmbr 2023; 01:55-69
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Regular Issue Subscription Original Research
Volume 01
Issue 01
Received March 2, 2023
Accepted April 18, 2023
Published April 30, 2023