Advances in Biomolecular Simulations for Rational Drug Designing and Ecotoxicity

This chapter emphasizes the advances in structure-based drug designing to accelerate the drug discovery process. This chapter discusses the various in-silico techniques, such as molecular docking, virtual screening, and molecular dynamics simulations, giving insight into quantum-chemical methods and quantitative structureactivity relationship (QSAR) techniques, which are some of the most popular methods in predicting drug efficiency that helps in designing novel molecular structures. It presents a clear concept of state-of-the-art computational techniques in molecular biology, pharmacology, and molecular medicine, using quantum-chemical techniques. Also, this chapter covers advances in environmental toxicity and its effect on human health. Pharmacological techniques, including pharmacokinetic and pharmacodynamic approaches, have been discussed to predict the effect of drugs on the environment and the human body, including the effects of toxic compounds on the environment and the human body. This chapter will be of immense value to readers of different backgrounds ranging from engineers and scientists to consultants and policymakers. It will be an invaluable resource for students, researchers, and industrial laboratories working in the areas related to medicinal chemistry, cheminformatics, pharmaceutical chemistry, pharmacoinformatic and environmental toxicology.

Keywords: Drug design, Molecular docking, Molecular dynamics, PBPK, Pharmacodynamics, Pharmacokinetics, Physiology-based pharmacokinetics, QSAR, Quantitative Structure-Activity Relationship, Virtual screening.