Article Details

IN SILICO STUDIES OF SOME NEWLY DESIGNED BENZIMIDAZOLETHIAZOLIDINONE BASED ANTAGONISTS OF HUMAN ESTROGEN RECEPTOR

Jyoti Mongaa,b, Niladry S. Ghosha,c*, Somdutt Mujward and Isha Ranie

a Department of Pharmaceutical Chemistry, Adarsh Vijendra Institute of Pharmaceutical Sciences, Shobhit University, Gangoh – 247 341, Uttar Pradesh, India

b Department of Pharmaceutical Chemistry, Ch. Devi Lal College of Pharmacy, Jagadhri-135 003, Haryana, India

c Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Assam Downtown University, Guwahati-781 026, Assam, India

d Department of Pharmaceutical Chemistry, Chitkara College of Pharmacy, Chitkara University, Rajpura-140 401 Punjab, India

e Department of Pharmaceutical Chemistry, Spurthy College of Pharmacy, Marasur Gate, Bengaluru, Raj – 562 106, Karnataka, India

* For Correspondence: E-mail: ghoshniladry@gmail.com

 

https://doi.org/10.53879/id.60.08.14087


ABSTRACT

Breast cancer is globally associated with majority of the women. Indeed, high estrogen levels are the most common subtype of breast cancer. Three different classes of estrogen receptor antagonists are frequently used to treat such kinds of breast cancers. Each of these interacts directly with the initiation and activation of the estrogen signalling pathway. However, new medicines must be developed because resistance limits the therapeutic effectiveness. In silico studies for drug discovery have become popular in recent years due to their low cost and quick execution. To develop novel therapeutics for breast cancer, three different series of benzimidazole compounds targeting the estrogen receptor were docked. Among these three series, benzimidazole fused with pyrazole showed significant results and the leading compound was 32 based on docking results. The docking data was further validated by executing molecular dynamics (MD) simulations for the stability of designed leads within the macromolecular cavity in relation to time. Therefore, it is proposed that the pyrazole fused benzimidazole nucleus can be a promising pharmacophore for developing novel anticancer therapeutics for breast cancer.

Year 2023 | Volume No. 60 | Issue No.8 | Page No. 15-30
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