A Review on Integrating Green Synthesis with Molecular Docking for Novel Drug Discovery

Abstract

The integration of green synthesis and molecular docking represents a transformative paradigm in sustainable drug discovery. Green synthesis offers an environmentally friendly route for producing bioactive compounds and nanoparticles using renewable resources, non-toxic solvents, and energy efficient processes, thereby minimizing ecological impact and improving biocompatibility. Concurrently, molecular docking provides a computational framework to predict and optimize ligand–target interactions, accelerating lead identification and reducing experimental costs. The convergence of these two methodologies creates a synergistic workflow where green synthesized phytochemicals or nanoparticles are computationally screened for target specificity, enabling rational drug design with enhanced efficacy and reduced toxicity. This review outlines the principles and advantages of green synthesis and molecular docking, discusses case studies involving green-synthesized metal nanoparticles (ZnO, CuO, Ag, Au and Fe₂O₃) and their in-silico validation, and highlights applications across anticancer, antimicrobial, antiviral, neuroprotective, cardiovascular, and nanoparticle-based drug delivery systems. Key challenges such as standardization of green synthesis, docking accuracy, and translation from in silico to in vivo models are critically analyzed. Future perspectives emphasize the integration of artificial intelligence, machine learning, and omics technologies to enhance predictive precision, scalability, and sustainability. Collectively, this eco-computational framework paves the way for next-generation pharmaceutical innovation that aligns therapeutic advancement with environmental responsibility.