Rational Design of Natural Products for Drug Discovery
Ankita Kashyap, Anupam Sarma, Bhrigu Kumar Das, Ashis Kumar Goswami · 2024
The chapter serves as a beacon in navigating the intricate realm of medicinal exploration. This comprehensive discourse unveils the strategic methodologies underpinning the transformation of natural products into viable pharmaceuticals. Delving into molecular docking, it elucidates the computational intricacies governing ligand–receptor interactions, which are pivotal for drug design. Moreover, quantitative structure–activity relationship models emerge as indispensable tools, facilitating the systematic screening of potential drug candidates. High-throughput screening methodologies revolutionize compound selection, streamlining target-based workflows. Molecular dynamics simulations offer predictive insights into solubility and stability, crucial determinants of drug efficacy. In silico ADME-Tox prediction models, though challenged by physiological complexities, provide indispensable insights into drug characteristics. Integration of computational tools in pharmacokinetics and pharmacodynamics analysis promises to mitigate developmental setbacks. Embracing quality by design strategies heralds a paradigm shift, fostering comprehensive frameworks for pharmaceutical innovation. Thus, this chapter elucidates the strategic fusion of computational methodologies and rational design principles in unlocking the therapeutic potential of natural products, ushering in a new era of drug discovery.