Quantum mechanics implementation in drug-design workflows: does it really help?

Abstract

Olayide A Arodola,1 Mahmoud ES Soliman1,2 1Department of Pharmaceutical Chemistry, University of KwaZulu-Natal, Durban, South Africa; 2Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Egypt Abstract: The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry. However, the complexity of many protein–ligand interactions challenges the accuracy and efficiency of the commonly used empirical methods. The usefulness of quantum mechanics (QM) in drug–protein interaction cannot be overemphasized; however, this approach has little significance in some empirical methods. In this review, we discuss recent developments in, and application of, QM to medically relevant biomolecules. We critically discuss the different types of QM-based methods and their proposed application to incorporating them into drug-design and -discovery workflows while trying to answer a critical question: are QM-based methods of real help in drug-design and -discovery research and industry? Keywords: quantum mechanics, drug discovery, drug design, molecular mechanics, molecular dynamics, in silico tools 

Keywords

• Quantum mechanics
• drug discovery
• drug design
• molecular mechanics
• molecular dynamics
• in-silico tools