Keywords
Biosimilar
In-Silico Studies
Molecular docking
Molecular dynamics
Immunogenicity
Computational biology
ADMET studies
Abstract
The discovery and development of biologics and biosimilars are often constrained by high costs, extended timelines, and heavy dependence on wet-laboratory experimentation. To address these challenges, this study presents an integrated in silico pipeline for the rational design and evaluation of biologic candidates. In-Silico studies of biologics for biosimilar help to reduce high costs, extended timelines, and heavy dependence on wet-laboratory experimentation. The proposed workflow combines structure prediction, molecular docking, molecular dynamics (MD) simulations, and comprehensive pharmacokinetic and immunogenicity assessments to accelerate early-stage biologics and biosimilar discovery. Protein structures were modeled using AlphaFold2, followed by protein-protein and protein-ligand docking employing AutoDock and HADDOCK. Structural stability and interaction dynamics were evaluated through MD simulations using GROMACS. Drug-likeness, ADMET properties, toxicity, and immunogenic potential were assessed using SwissADME and ToxinPred. The results demonstrate favorable binding energies, stable RMSD profiles, and energetically viable complexes, along with acceptable safety and immunogenicity predictions. Overall, the findings highlight the effectiveness of computational approaches in reducing experimental burden and streamlining biologics and biosimilar development. This in-silico framework provides a cost-efficient and scalable strategy for accelerating biologics and biosimilar discovery prior to experimental validation.
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