**Preface to "Spectroscopic, Thermodynamic and Molecular Docking Studies on Molecular Mechanisms of Drug Binding to Proteins"**

Protein–ligand interactions essentially play a significant role in various biological functions, such as signal transduction, cell regulation, and immune response. Both the exogenous and endogenous molecules interact with proteins, and understanding of these interactions is therefore central to understanding biology at the molecular level. Hence, protein–ligand recognition and binding is essential in drug discovery development. The structural information of proteins and protein–ligand complexes by various methodologies, such as molecular modelling, molecular dynamics, and cheminformatic approaches, are very helpful for a competent analysis of such complexes and to provide greater insights in the molecular mechanisms of these interactions. Current progress in experimental methodologies for identifying and characterizing ligand binding sites on protein targets has provided biological insights that are significant for drug discovery. In addition, an advancement in new hardware, software and chemoinformatic technologies, the in silico approaches in drug design nowadays is one of the central scientific fields in the pharmaceutical industry.

A Special Issue in *Molecules* was guest edited by us and collected 15 research articles which focused on various aspects of protein ligand interactions using wide range of experimental and computational tools. We are grateful to Jessica Wang, Section Managing Editor of MDPI who provided a dedicated and wonderful professional support for organizing this work. I hope that this reprint makes for interesting reading and will be useful to fellow scientists and graduate students interested in protein–ligand interactions.

> **Tanveer A. Wani, Seema Zargar, and Afzal Hussain** *Editors*
