Role of Computational Methodologies to Find Better Potent Inhibitors Against Several Fatal Diseases: A Multi-Targeted Drug Repurposing Approach
Sourav Majumdar, Anup Pramanik · 2026
Drug repurposing has become a popular approach in computational drug discovery to find out the possible interaction pattern with respect to a receptor of a compound as a drug. In recent years, for the treatment of several fatal diseases, e.g., COVID-19, Dengue, and Cancer (especially breast and lung), the multi-targeted drug repurposing approach has reached a new height due to its cost-and time-efficient nature. Researchers used several efforts for the treatment of these diseases but a few of them became successful, that is where the role of virtual screening, molecular docking (both standard and extra precision), conceptual density functional theory (DFT)-based electronic parameters like E HOMO , E LUMO , global softness ( S ), absolute hardness ( η ), etc., and molecular dynamics (MD) simulation come into play to reduce the extra wastage and extra cost-cutting program. Further to validate whether a lead compound could be used as a drug or not, one needs to study pharmacological features of the respective lead compounds, e.g., absorption, distribution, metabolism, and excretion (ADME), and toxicity via different computational servers. Thus, the present chapter provides significant insights into different polyphenolic compounds by using computational tools for the treatment of several fatal diseases using a multi-targeted drug repurposing approach.