a Department of Pharmacy, Faculty of Life Science, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh
b Department of Applied Chemistry and Chemical Engineering, Faculty of Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Bangladesh
c Evergreen Scientific Research Centre, Gopalganj-8100, Bangladesh
d Department of Pharmacy, Jahangirnagar University, Savar Dhaka
Abstract: Breast cancer susceptibility gene 1 (BRCA1) is a pivotal tumor suppressor gene involved in DNA repair, transcriptional regulation, and cell cycle control. Mutations or dysregulation of BRCA1 are strongly associated with breast and ovarian cancers. This study employs in silico drug design techniques to identify potential bioactive compounds targeting BRCA1, aiming to restore or enhance its functionality and thereby combat cancer progression. A library of bioactive compounds was screened using molecular docking and virtual screening to identify high-affinity binders to key functional domains of BRCA1, particularly its RING and BRCT domains. Computational techniques such as molecular dynamics simulations, ADMET predictions (absorption, distribution, metabolism, excretion, and toxicity), and pharmacophore modeling were employed to optimize the lead compounds for efficacy and safety. Several candidate compounds demonstrated promising binding affinities, with favorable interaction profiles and stable conformations within BRCA1 active sites. ADMET analysis highlighted drug-like properties, supporting their potential for further development. In silico identifies bioactive compounds with a potential for BRCA1 modulation, opening doors for BRCA1-related therapies with a target basis for future development. In future studies, high priority will be placed in in vitro and in vivo experiments confirming such compounds for testing them for therapeutic use. In drug discovery, such a role is critical in defining efficacy and toxicity of compounds prior to proceeding with clinical trials.
 |
| Squalene |
Key words: Bioactive compounds, BRCA1, in silico drug design, molecular docking, visualization, DFT, ADMET analysis.
0 Comments