An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19

Abstract

The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.

In Vivo Neuropharmacological Potential of Gomphandra tetrandra (Wall.) Sleumer and In-Silico Study against β-Amyloid Precursor Protein

“…Nowadays, computer-aided drug design (CADD) is a buzzword across the world to identify drug candidates from diverse sources [35]. Another tremendous screening approach is ADMET profiling, which analyses the molecular weight, lipophilicity, number of hydrogen acceptors and donors, various types of toxicity, and so on.…”

A Systematic Review on the Contribution of Artificial Intelligence in the Development of Medicines for COVID-2019

“…Overall, 72 reviews were identified in PubMed ® , 13 in DOAJ, 0 SciELO, and 0 Cochrane Library, with the identification of 2 reviews on related topics (one in PubMed ® and another in DOAJ, respectively) [ 5 , 19 ].…”

“…Immunopathologic events may contribute to explain COVID-19 pathogenesis, such as lymphopenia, neutrophilia, dysregulation of monocytes and macrophages, reduced/delayed response of type I interferon (IFN-I), antibody-dependent enhancement, and cytokine storm [ 4 ]. The knowledge of COVID-2019 immunopathology may help in the comprehension and development of new treatments and/or drug repurposing (i.e., the application of old drugs to treat new diseases) [ 5 , 6 , 7 , 8 ]. Additionally, the measurement of serum levels of pro-inflammatory cytokines (e.g., IL-6) may be applied in the management of COVID-2019 (adult and pediatric patients), such as in the assessment of risk, monitoring of disease progression, determination of prognosis, selection of therapy.…”

“…Because of the pandemic, the research on the development of new therapies, treatments, and vaccines against COVID-2019, including drug repurposing assumed an unprecedent significance at a global level [ 5 ]. Drug repurposing present some advantages over the discovery of new molecules/active substances, such as the reduction of production costs, the achievement of likely safe medicines, and potentially shorter development timelines [ 5 , 6 ].…”

“…For instance, the spike glycoprotein is involved in the interactions between the virus and receptors of host cell, while nsps proteins are especially relevant during the life cycle of the virus e.g., in the production of subgenomic RNAs. These proteins (nonstructural and structural), potentially constitute promising drug targets for the design and development of antiviral agents against COVID-19 [ 5 , 17 , 18 ].…”