Affiliation:
1. Department of Biochemistry and Biotechnology, Annamalai University, Annamalainagar, Chidambaram-608 002, Tamil Nadu,
India
2. Department of Chemistry, Annamalai University, Annamalainagar, Chidambaram-608 002, Tamil Nadu, India
Abstract
Background:
Breast cancer is one of the greatest global dilemmas, and the current treatment
option is to target hormone receptors with partial agonists/antagonists. Estrogen and aromatase enzymes
play important roles in breast cancer. Excessive estrogen activity or inadequate estrogen production leads
to various hormonal issues, including breast cancer. Potent breast cancer drugs are Tamoxifen, Paclitaxel,
Cyclophosphamide, Trastuzumab, etc., and aromatase inhibitors, include Anastrozole, Letrozole, and Exemestane,
etc. In general, breast cancer drugs cause numerous adverse effects in humans.
Objectives:
This study has attempted to identify alternative drug candidates from Carica papaya for treating
breast cancer with fewer side effects.
Methods:
To achieve this, we have utilized computational methods to predict the characteristics of bioactive
compounds from Carica papaya and determine the target binding affinities using the Schrödinger suite
(Maestro 9.5). The target protein and ligands were obtained from the well-known database. Carica papaya
has 35 identified bioactive compounds that were drawn using ChemDraw software and performed Ligand
preparation wizard. Absorption, Distribution, Metabolism, and Excretion (ADME) analysis is performed
with QikProp.
Results:
From the docking studies, the phytocompounds such as Chlorogenic acid, Myricetin, Quercetin,
Isorhamnetin, and Catechin showed the highest Glide scores (G Score). Among the five bioactive phytocompounds,
Chlorogenic acid has a higher G Score with good binding energy than Tamoxifen, Anastrozole,
and Letrozole standards. The pharmacokinetic properties and drug-likeness of phytocompounds were
determined using ADME profiling.
Conclusion:
Carica papaya phytocompounds serve as an antiestrogen or aromatase inhibitor that regulates
estrogen levels to reduce the risk of breast cancer in postmenopausal women. As a result, we recommend
that these top five bioactive phytocompounds be investigated further in in vitro and in vivo studies.
Funder
Department of Science and Technology (DST), Govt. of India
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,Molecular Medicine,General Medicine
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