Application of Reverse Docking in the Research of Small Molecule Drugs and Traditional Chinese Medicine

• Published in: Biological & pharmaceutical bulletin Vol. 45; no. 1; pp. 19 - 26
• Main Authors: Wang, Hongxu, He, Huiqin, Zhang, Tingting, Jiang, Jingwei
• Format: Journal Article
• Language: English; Japanese
• Published: Japan The Pharmaceutical Society of Japan 01.01.2022; Pharmaceutical Society of Japan; Japan Science and Technology Agency
• Subjects: adverse drug reaction; Chinese medicine; coronavirus disease 2019 (COVID-19); Coronaviruses; COVID-19; Databases, Protein; Drug Design; Drug development; Drug Repositioning; drug repurposing; Drug-Related Side Effects and Adverse Reactions; Humans; Macromolecules; Medicine, Chinese Traditional; Molecular Docking Simulation; reverse docking; SARS-CoV-2 - drug effects; Traditional Chinese medicine; traditional Chinese medicine; drug repurposing; reverse docking; adverse drug reaction; coronavirus disease 2019 (COVID-19)
• ISSN: 0918-6158; 1347-5215
• DOI: 10.1248/bpb.b21-00324

With the development of structural biology and data mining, computer-aided drug design (CADD) has been playing an important role in all aspects of new drug development. Reverse docking, a method of virtual screening based on molecular docking in CADD, is widely used in drug repositioning, drug rescue, and traditional Chinese medicine (TCM) research, for it can search for macromolecular targets that can bind to a given ligand molecule. This review revealed the principle of reverse docking, summarized common target protein databases and docking procedures, and enumerated the applications of reverse docking in drug repositioning, adverse drug reactions, traditional Chinese medicine, and coronavirus disease 2019 (COVID-19) treatment. Hope our work can give some inspiration to researchers engaged in drug development.