Applied Chemical Engineering

Molecular docking, pharmacokinetic profiling and toxicity studies of 2-substituted benzimidazole derivatives against breast cancer

Jyoti Monga

Adarsh Vijendra Institute of Pharmaceutical Sciences, Shobhit University

http://orcid.org/0000-0002-4291-5650

Niladry Sekhar Ghosh

Faculty of Pharmaceutical Sciences, Assam Down Town University

http://orcid.org/0000-0003-0099-5231

Geeta Deswal

Guru Gobind Singh College of Pharmacy

http://orcid.org/0000-0003-3648-0643

Ashwani K. Dhingra

Global Research Institute of Pharmacy

http://orcid.org/0000-0001-7574-2971

Ajmer Singh Grewal

Guru Gobind Singh College of Pharmacy

http://orcid.org/0000-0002-2418-9616

DOI: https://doi.org/10.59429/ace.v7i2.1864

Keywords: docking; breast cancer; pyrazole; estrogen receptor alpha; pharmacokinetics; toxicity

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Abstract

The most prevalent malignancy among women is breast cancer, which had almost 1.3 million new cases in 2020. It is the second most common cancer in the world, followed by lung cancer. The survival rate would be 99% if the cancerous tumour was limited to the breast. If the cancer migrated to neighbouring lymph nodes, the survival percentage would be 85% and it would drop to 27% if it spread to distant regions. In fact, the most prevalent breast cancer subtype is that caused by excessive estrogen levels. The enhancement of pertinent treatment techniques depends on the estrogen receptors (ER) in both healthy and pathological conditions. There are two primary types of ER, ERα and ERβ, which are each encoded by a different gene. ER status is the most important indicator of breast cancer prediction. To develop novel therapeutics for breast cancer, 30 newly designed benzimidazole compounds targeting the ER were docked. Among them, a compound with a glide score of -9.293 was discovered to be the leading compound. ADME investigations provided additional validation of the docking results. The pyrazole fused benzimidazole nucleus is therefore suggested as a potential pharmacophore for the development of innovative anticancer treatment for breast cancer.

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