Advanced International Journal for Research

E-ISSN: 3048-7641   •   Impact Factor: 9.11

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Volume 7 Issue 5
September-October 2026

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A Systematic Review: Computational and Experimental Investigation of Synergistic Anticancer Combination Therapies

Author(s) Ms. Shivani Balaso Dadas, Ms. Harshada Suresh Kadam, Mr. Kartik Nandu More, Dr. Yogesh Pore
Country India
Abstract Single-agent chemotherapy consistently faces major hurdles in the clinic, primarily due to the quick onset of acquired resistance, severe dose-dependent side effects, and the complex genetic makeup within tumors. Relying on monotherapy to inhibit specific kinases often leads to brief periods of clinical success, as cancer cells adapt by rewiring their survival signals and activating alternative compensatory pathways. To defeat this therapeutic resistance, modern pharmaceutical chemistry increasingly focuses on rationally designed drug combinations that strike multiple targets simultaneously, producing a potent synergistic effect. This review explores how bridging computational models with empirical pharmacological testing is transforming our ability to identify and optimize these complex drug pairings. In silico pipelines provide a microscopic view of how therapeutics bind to their targets. Techniques ranging from large-scale virtual screening and high-throughput molecular docking to extended molecular dynamics simulations and binding free energy estimations specifically using Molecular Mechanics Generalized Born Surface Area (MM-GBSA) reveal the precise atom-level mechanics of drug-receptor interactions. Within these computational workflows, we highlight the critical role of specific non-covalent forces. A major focus is placed on the formation of directional hydrogen bonds at conserved kinase hinge regions, distinct hydrophobic packing within deep catalytic clefts, and π-π stacking arrangements.
Keywords Drug synergy and combination regimens, in silico molecular docking, molecular dynamics (MD) trajectories, Chou-Talalay combination index, receptor tyrosine kinase (RTK) inhibitors.
Field Medical / Pharmacy
Published In Volume 7, Issue 5, September-October 2026
Published On 2026-10-10
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E-ISSN 3048-7641
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