RECENT ADVANCES IN AI-DRIVEN DRUG DESIGN AND GREEN SYNTHESIS STRATEGIES: AN INNOVATIVE REVIEW IN MODERN PHARMACEUTICAL CHEMISTRY

Abstract

Artificial intelligence (AI) and green synthesis strategies are transforming modern pharmaceutical chemistry by improving drug discovery efficiency and reducing environmental burden. Conventional drug development is costly, time-consuming, and associated with high attrition rates. AI-driven approaches, including machine learning (ML), deep learning (DL), artificial neural networks (ANNs), and generative algorithms, have accelerated target identification, lead optimization, molecular docking, predictive toxicology, and pharmacokinetic assessment. These computational tools facilitate rapid screening of chemical compounds and improve precision in identifying promising therapeutic candidates. Simultaneously, green chemistry has emerged as an environmentally sustainable approach in pharmaceutical manufacturing by minimizing hazardous chemicals, waste generation, and energy consumption. Techniques such as microwave-assisted synthesis, ultrasound-assisted reactions, biocatalysis, solvent-free synthesis, and continuous flow chemistry have gained substantial attention in reducing ecological impact while maintaining product efficiency. The integration of AI with green synthesis strategies further enhances pharmaceutical innovation through optimized reaction pathways, predictive process modeling, and sustainable molecular design. AI-supported green chemistry enables safer chemical production and resource-efficient pharmaceutical manufacturing. Applications in oncology, infectious diseases, neurological disorders, and precision medicine demonstrate the growing impact of these technologies. Despite remarkable advancements, challenges including algorithm transparency, data quality, regulatory concerns, computational costs, and scalability remain barriers to widespread implementation. Future pharmaceutical research is expected to increasingly adopt AI-assisted sustainable synthesis models for rapid and eco-friendly therapeutic development. This review summarizes recent developments in AI-driven drug design and green synthesis approaches, emphasizing their applications, advantages, limitations, and future perspectives in modern pharmaceutical chemistry.