Anticancer Potential of Diospyros kaki (persimmon) polyphenols against AKT1 (6CCY): docking based in silico study

Authors

  • Ijaz Muhammad Abdul Wali Khan University Mardan
  • Gul E Nayab Abdul Wali Khan University Mardan
  • Noor Rahman Abdul Wali Khan University Mardan
  • Sadaf Niaz Abdul Wali Khan University Mardan
  • Abid Ali Abdul Wali Khan University Mardan
  • Haroon Khan Abdul Wali Khan University Mardan

Keywords:

Diospyros kaki, AKT1, molecular docking, in silico, phytochemicals, anticancer

Abstract

The elevation of AKT activity in many aggressive tumors, and AKT signaling is frequently compromised in various cancers. The range of AKT inhibitors' therapeutic effects extends beyond cancer management. AKT inhibitors may potentially be used to treat cancer. The study aims to find a potent drug compound from D. kaki polyphenols that could serve as an AKT1 inhibitor. In silico study using Molecular operating environment (MOE) software was employed to find the therapeutic potential of phytochemicals from D. kaki against AKT1 via molecular docking and drug-like properties. Results of the study revealed that acarbose (compound 1) has the highest docking score of -7.4615 with receptor protein 6CCY, followed by quercetin 3-O-glucoside (compound 2) with a docking score of -6.86404133 measured in terms of kcal/mol. Pocket residues involved in protein-ligand interaction was GLU234, GLU278, ASP292, ASN79, LYS276, LYS189, PHE161, HIS194, LYS179, ASP291, LYS158, GLU278. Thus, bioactive compounds from D. kaki may be a potentially novel anticancer agent by inhibiting AKT1.

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Author Biographies

Ijaz Muhammad, Abdul Wali Khan University Mardan

Department of Zoology, Abdul Wali Khan University Mardan, Mardan-23200, KP, Pakistan

Gul E Nayab, Abdul Wali Khan University Mardan

Department of Zoology, Abdul Wali Khan University Mardan, Mardan-23200, KP, Pakistan

Noor Rahman, Abdul Wali Khan University Mardan

Department of Biochemistry, Abdul Wali Khan University Mardan, Mardan-23200, KP, Pakistan

Sadaf Niaz, Abdul Wali Khan University Mardan

Department of Zoology, Abdul Wali Khan University Mardan, Mardan-23200, KP, Pakistan

Abid Ali, Abdul Wali Khan University Mardan

Department of Zoology, Abdul Wali Khan University Mardan, Mardan-23200, KP, Pakistan

Haroon Khan, Abdul Wali Khan University Mardan

Department of Pharmacy, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan.

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Published

2022-11-27

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Section

Articles