Integrated Spectroscopic, Bio-active Prediction and Analytics of Isoquinoline Derivative for Breast Cancer Mitigation

Breast cancer has been declared as the world's most prevalent cancer with over 7.8 million fatalities reported in 2020. Despite the numerous efforts in therapeutics and early detection programmes in combination with several treatment, the rate of mortality reported is still on the increase. This might arise from the insufficient data recorded in terms of healthcare analytics of the therapeutic agents used along with patients' responsiveness and health complications. Thus, the need for the development, optimization and screening of more efficient bioactive therapeutic targets. Herein, we report the synthesis, spectroscopy and in-silico analysis of (E)-2-decyl-6-((6,7-dihydroxynaphthalen-1-yl)diazinyl)-1H-[de] isoquinoline-1,3(2H)-dione (AGI) as potential bioactive anti-cancer agent. Koopman's approximation method was utilized for the analysis of global reactivity and stability parameters of the considered structure. The studied structure was observed to have an energy gap of 2.806 eV. Several population analyses, frontier molecular orbitals, and non-linear optical (NLO) analysis were computed at the same theoretical level. The anticancer potency of the studied structure was further assessed via in-silico molecular docking. From the docking analysis, higher binding affinity were observed to be - 9.90 kcal/mol and - 10.10 kcal/mol for AGI and ARO interaction with 4R5Y amino acid. The conventional therapeutic candidate (Aromasin) for breast cancer was used as standard reference to appraise the efficacy of the studied structure. The findings of this study affirm the potential utilization of the studied system in the formulation and mitigation of breast cancer. The methods used to arrive at these conclusions are accurate and predict the various properties to reasonable extent.