Abstract
The rapidly evolving Coronavirus 2019 (COVID-19) pandemic has led to millions of deaths around the world, highlighting the pressing need to develop effective antiviral pharmaceuticals. Recent efforts with computer-aided rational drug discovery have allowed detailed examination of drug-macromolecule interactions primarily by molecular mechanics (MM) techniques. Less widely applied in COVID-19 drug modeling is density functional theory (DFT), a quantum mechanics (QM) method that enables electronic structure calculations and elucidations of reaction mechanisms. Here, we review recent advances in applying DFT in molecular modeling studies of COVID-19 pharmaceuticals. We start by providing an overview of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) drugs and targets, followed by a brief introduction to DFT. We then provide a discussion of different approaches by which DFT has been applied. Finally, we discuss essential factors to consider when incorporating DFT in future drug modeling research.
Keywords: COVID-19; Density functional theory; Molecular mechanics; Molecular modeling; QM/MM; Quantum mechanics; Rational drug design; SARS-CoV-2.
【저자키워드】 COVID-19, SARS-CoV-2, Density functional theory, Molecular modeling, Molecular mechanics, QM/MM, Quantum mechanics, Rational drug design, 【초록키워드】 SARS-CoV-2, coronavirus, pandemic, Drug discovery, Antiviral, drug, severe acute respiratory syndrome Coronavirus, Density functional theory, Research, death, targets, mechanisms, molecular, Molecular mechanics, QM/MM, Quantum mechanics, Interaction, followed by, acute respiratory syndrome, Factor, acute respiratory syndrome coronavirus, acute respiratory syndrome coronavirus 2, density, effort, approach, recent, effective, quantum, develop, applied, functional, highlighting, 【제목키워드】 Density functional theory, application, functional,