Understanding Pharmacokinetics, Bioavailability Radar, and Molecular Docking Studies for Selected Medicinal Plants Against Lung Cancer Receptors
Surya Pratap Gurjar, Arpita Roy, Aaryan Gupta · Advances in medical diagnosis, treatment, and care (AMDTC) book series · 2024
This chapter is dedicated to discussing molecular docking approaches in natural product-based drug discovery programs, which include 27 phytocompounds from 11 distinct medicinal plants. The ADME (absorption, distribution, metabolism, excretion) processes are first examined to understand how a drug interacts within and is processed by the body. Acquiring knowledge about a drug's ADME properties is vital to developing safe and effective pharmacotherapy. A Bioavailability radar analysis is then conducted to identify the optimal physicochemical space required for a molecule to be classified as drug-like, which includes polarity, size, lipophilicity, solubility, flexibility, and saturation. Molecular docking is a useful method in traditional medicine screening programs that predicts interactions between small molecules and drug targets. Finally, the target protein is selected for the study, which is optimized with the coordinates of the phytochemicals for stable conformation and minimum energy.