Phytochemicals based therapeutic approaches for Breast cancer targeting: Molecular docking study

Abstract

Background: Cancer is a prominent cause of disease burden all over the world. Primary cause of the development of cancer is exposure to potentially hazardous environmental factors and unhealthy lifestyle. Among all types of cancer, breast cancer is most common in women and becomes a public health issue on a global scale. There has been considerable interest in the development of drugs which can target cancer-causing hotspot factors such as mTOR, estrogen receptor alpha, and progesterone receptor to cure breast cancer. The key focus of the present work is to search plant-based phytochemical molecules which can efficiently interact with the targeted proteins responsible for the development and progression of breast cancer using molecular docking studies. Methods: We have screened 1064 phytochemical molecules from plant sources against 5 potential hotspot targets: EGFR kinase domain, Human estrogen receptor alpha ligand-binding domain, FRB fragment of mTOR, Progesterone receptor, and NUDT5 of breast cancer. Results: Our results show that among all molecules, 25 phytochemicals exhibit promising therapeutic potential for breast cancer treatment. Our observation is further strengthened by the available literatures showing the promising therapeutic efficacy exhibited by these lead molecules in in vitro and in vivo cancer models. Conclusion: The virtual screening of phytochemicals hold promise to search potential anticancer drug. Among the lead molecules, Delphinidin 3,5-diglucoside, Baicalein, and Morphine have already been known for their anticancer properties, but the efficacy of Vitexin, IsoSkimmiwallin, Nodifloretin, Jaceosidin and Nepetin have not been explored so far and therefore further in-vitro and in-vivo study is warranted

3D printed human organoids: High throughput system for drug screening and testing in current COVID‐19 pandemic

“…As they are genetically unique to each patient, tissue organoid has provided alternative ways of preclinical drug testing and are now being used for the development of “personalized medicine” for several diseases. Organoids have been effectively generated and their application has been demonstrated in various fields, including drug screening, disease modeling, tissue transplant, pathogenesis, and regenerative medicine (Ashok et al, 2020; Parihar, Ferdous Sonia, et al, 2022; Parihar, Puranik, et al, 2022; Parihar, Sonia, et al, 2022; Parihar, Zafar, et al, 2022). In vitro models are more reproducible, permitting a larger sample size to be evaluated on multiple models in a smaller duration of time.…”

Identification of Plant-Based Drug-like Molecules as Potential Inhibitors against hACE2 and S-RBD of SARS-CoV-2 using Multi-step Molecular Docking and Dynamic Simulation Approach.

“…Therefore, one of the alternative broad therapeutic spectra against COVID-19 virus infection is the search for plant-based natural enzyme inhibitors using virtual screening, to obtain drugs with minimal side effects [27][28][29][30][31] . The flavonoids and non-flavonoid phenolic, terpenes, and alkaloids are explored as promising therapeutic class having potential antiviral activities due to their inherent properties such as antioxidant, immunomodulatory, and anti-inflammatory roles that could reduce the severity of infection, disease symptoms and enhance the immune response of the patient [32][33][34] . Recent studies reported the antiviral activity of plant-based phytochemicals to bind with SARS-CoV-2 spike protein and ACE2 receptor 35 .…”