Title:Synthesis and in-silico Studies of 4-phenyl thiazol-2-amine Derivatives as
Putative Anti-breast Cancer Agents
Volume: 20
Issue: 4
Author(s): Kanamarlapudi Joshna Lavanya, Kamalpreet Kaur and Vikas Jaitak*
Affiliation:
- Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, Punjab,
151401, India
Keywords:
Thiazole, anti-cancer, breast cancer, estrogen receptor alpha, molecular docking, ADME.
Abstract:
Background: Breast cancer (BC) is the second-leading cause of cancer-related fatalities
in women after lung cancer worldwide. The development of BC is significantly influenced by estrogen
receptors (ERs). The problem with current cancer treatments is selectivity, target specificity,
cytotoxicity, and developing resistance. Thiazole scaffolds are gaining popularity in drug discovery
due to their broad range of biological activity. It has the extraordinary capacity to control a
variety of cellular pathways, and its potential for selective anticancer activity can be explored.
Objective: Synthesis and in-silico studies of 4-Phenyl thiazol-2-amine derivatives as anti-breast
cancer agents and molecular docking was used to assess the compounds’ capacity to bind ER-α
protein target.
Methods: In this study, 4-Phenylthiazol-2-amine derivatives (3a-j) have been synthesized, and
using Schrodinger software, molecular docking and ADME studies of the compounds were conducted.
Results: Most of the synthesized compounds have shown dock scores ranging from -6.658 to -
8.911 kcal/mol, which is better than the standard drug tamoxifen (-6.821 kcal/mol). According to
molecular docking, all compounds fit in the protein’s active site and have the same hydrophobic
pocket as the standard drug tamoxifen. Further, all of the compounds’ ADME properties are below
acceptable limits.
Conclusion: Compound 3e showed the best docking score of -8.911. All compounds’ ADME
properties are within acceptable limits, and their p/o coefficients fall within a range, suggesting
they will all have sufficient absorption at the site of action. These compounds can be evaluated invitro
and in-vivo in the future.
