PREDICTION OF POTENTIAL DIETARY COMPOUNDS AGAINST HER2: AN IN-SILICO ASSESSMENTAbstract
Presently, in-silico approaches have been introduced as alternative methods for the process of drug invention. The current investigation aimed to explore expectations and the examination of the chemotherapeutic potential dietary phytochemicals as effective anti-cancer agents against HER2. This receptor plays a pivotal role in the development of breast cancer. Here, protein-ligand virtual screening was established as a coherent strategy for the identification of new inhibitors. The primary screening was performed with a molecular approach using iGEM DOCKv2.1 software. Bioinformatics & system analytical techniques were used for the extrapolation of adverse assessments. Lastly, the best compounds with a good outfit score, non-toxic and better drug-likeness esteems were scrutinized for interactions with the key residues and were escalated to final screening. The final re-docking simulation was performed using AD Vina in pyrx 0.8 software. Finally, the top Phytoconstituents as the best binders to the active site of protein structures and muscularly agree with massive experimental consequences. The results confirmed that (2R, 3R)-2-(3, 4-dihydroxyphenyl)-3, 4-dihydro-2H-chromene-3, 5, 7-triol and 2-(3, 4-dihydroxyphenyl)-3, 7-dihydroxychromen-4-one can be ascribed as promising compounds that exhibited reliable consequences with fewer side effects and more efficient for the target protein. Hence, we propose the best two-hit scaffolds as virtual candidates for HER2 inhibitors. Further, wet lab exploration and experimental validation justify the utmost attention.
K. S. N. M. Megana and Y. Suneetha *
Department of Zoology, Sri Venkateshwara University, Tirupati, Andhra Pradesh, India.
26 February 2022
26 April 2022
04 May 2022
01 November 2022