Protein-Ligand Interactions and Drug Design

EasyChair Preprint 15041

Abstract

Protein-ligand interactions play a pivotal role in the development of effective drugs, offering insights into the molecular mechanisms that underlie biological processes and diseases. These interactions, primarily driven by non-covalent forces such as hydrogen bonding, van der Waals forces, and hydrophobic effects, are critical for the design of small molecules that can selectively bind to target proteins, modulating their function. In drug design, understanding the structural and energetic aspects of these interactions enables the identification and optimization of lead compounds with improved affinity, specificity, and bioavailability. Advances in computational techniques, such as molecular docking and molecular dynamics simulations, alongside high-throughput screening methods, have accelerated the discovery process by predicting ligand binding modes and assessing their potential efficacy. This abstract provides an overview of the principles governing protein-ligand interactions and highlights their application in rational drug design, aiming to develop more targeted therapeutics for various diseases, including cancer, infectious diseases, and neurodegenerative disorders.

Keyphrases: BET, Bromodomain, Epigenetics, cancer, dual inhibitor, inhibitor, kinase

@booklet{EasyChair:15041,
  author    = {Favour Olaoye and Kaledio Potter and Axel Egon},
  title     = {Protein-Ligand Interactions and Drug Design},
  howpublished = {EasyChair Preprint 15041},
  year      = {EasyChair, 2024}}