ArticleOxidative medicine and cellular longevity2019
Pharmacotherapeutics and Molecular Mechanism of Phytochemicals in Alleviating Hormone-Responsive Breast Cancer.
Article in Oxidative medicine and cellular longevity, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Identification of potential key genes that respond to capsaicin treatment in ER-positive breast cancer: An integrated analysis.PloS one · 2026Article
- [Mechanism of Cnidii Fructus in the treatment of periodontitis with osteoporosis based on network pharmacology, molecular docking, and molecular dynamics simulation].Hua xi kou qiang yi xue za zhi = Huaxi kouqiang yixue zazhi = West China journal of stomatology · 2025Article
- Anxiolytic, Antidepressant and Healthy Sleep-Promoting Potential of Rosmarinic Acid: Mechanisms and Molecular Targets.Neuropsychiatric disease and treatment · 2025Review
- Article
- Tissue Engineering Scaffolds Loaded With a Variety of Plant Extracts: Novel Model in Breast Cancer Therapy.Breast cancer : basic and clinical research · 2024Review
- Virtual Screening for Identification of Dual Inhibitors against CDK4/6 and Aromatase Enzyme.Molecules (Basel, Switzerland) · 2023Article
- An insight into the mechanisms of action of selected bioactive compounds against epigenetic targets of prostate cancer: implications on histones modifications.In silico pharmacology · 2023Article
- The Discovery of Novel PGK1 Activators as Apoptotic Inhibiting and Neuroprotective Agents.Frontiers in pharmacology · 2022Article
- Computational Approaches to Discover Novel Natural Compounds for SARS-CoV-2 Therapeutics.ChemistryOpen · 2021Article
- Identification of Flavonoids as Putative ROS-1 Kinase Inhibitors Using Pharmacophore Modeling for NSCLC Therapeutics.Molecules (Basel, Switzerland) · 2021Article
- Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeutics.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Molecular docking analysis of phytocompounds from Acacia farnesiana with protein targets linked to bronchitis.Bioinformation · 2020Article
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Authors and funding
14 authors.
Funding
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Abstract
Breast cancer (BC) is the leading cause of death among women worldwide devoid of effective treatment. It is therefore important to develop agents that can reverse, reduce, or slow the growth of BC. The use of natural products as chemopreventive agents provides enormous advantages. The aim of the current investigation is to determine the efficacy of the phytochemicals against BC along with the approved drugs to screen the most desirable and effective phytocompound. In the current study, 36 phytochemicals have been evaluated against aromatase to identify the potential candidate drug along with the approved drugs employing the Cdocker module accessible on the Discovery Studio (DS) v4.5 and thereafter analysing the stability of the protein ligand complex using GROningen MAchine for Chemical Simulations v5.0.6 (GROMACS). Additionally, these compounds were assessed for the inhibitory features employing the structure-based pharmacophore (SBP). The Cdocker protocol available with the DS has computed higher dock scores for the phytochemicals complemented by lower binding energies. The top-ranked compounds that have anchored with key residues located at the binding pocket of the protein were subjected to molecular dynamics (MD) simulations employing GROMACS. The resultant findings reveal the stability of the protein backbone and further guide to comprehend on the involvement of key residues Phe134, Val370, and Met374 that mechanistically inhibit BC. Among 36 compounds, curcumin, capsaicin, rosmarinic acid, and 6-shogaol have emerged as promising phytochemicals conferred with the highest Cdocker interaction energy, key residue interactions, stable MD results than reference drugs, and imbibing the key inhibitory features. Taken together, the current study illuminates the use of natural compounds as potential drugs against BC. Additionally, these compounds could also serve as scaffolds in designing and development of new drugs.
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