ReviewDrug discovery today2022
Applications of density functional theory in COVID-19 drug modeling.
Review in Drug discovery today, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Predicting Density and Elucidating the Thermodynamic Drivers of Viscosity in Carboxy-Functionalized Imidazolium Ionic Liquids.Molecules (Basel, Switzerland) · 2026Article
- In-silico investigations of bioactive compounds from ginger against Lassa fever virus nucleoprotein.Scientific reports · 2025Article
- VNFlow: integration of variational autoencoders and normalizing flows for novel molecular design.Journal of cheminformatics · 2025Article
- Under ONIOM Layers: Analysis of BCR-ABL Enzyme Inhibitors Through Bond-Critical Points and Natural Orbitals.Molecules (Basel, Switzerland) · 2025Article
- Identification of novel small molecule inhibitors targeting multiple methyltransferase like proteins against hepatocellular carcinoma.Scientific reports · 2025Article
- In-silico screening of small compounds against Lassa fever haemorrhagic virus nucleoprotein.Scientific reports · 2025Article
- Novel purine-linked 1,2,3-triazole derivatives as effective anticancer agents: design, synthesis, docking, DFT, and ADME-T investigations.Scientific reports · 2025Article
- Article
- A review for DFT in chemical mechanism of SERS studies.Royal Society open science · 2025Review
- Crystallographic and DFT study of novel dimethoxybenzene derivatives.BMC chemistry · 2025Article
- Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention.Molecular diversity · 2025Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- (Z)-N-(3-([1,1'-biphenyl]-2-yl)-4-heptyl-4-hydroxythiazolidin-2-ylidene)-4-bromobenzamide as carbonic anhydrase inhibitor: exploration of its in vitro and in silico studies.BMC chemistry · 2025Article
- Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners.Applied biochemistry and biotechnology · 2025Review
- Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods.Molecular diversity · 2025Article
- Genotoxic effects of NDMA-contaminated ranitidine on Allium cepa cells and unveiling carcinogenic mechanisms via DFT and molecular dynamics simulation study.Scientific reports · 2024Article
- Exploration of Specific Fluoroquinolone Interaction with SARS-CoV-2 Main Protease (Mpro) to Battle COVID-19: DFT, Molecular Docking, ADME and Cardiotoxicity Studies.Molecules (Basel, Switzerland) · 2024Article
- Identification of natural product as selective PI3Kα inhibitor against NSCLC: multi-ligand pharmacophore modeling, molecular docking, ADME, DFT, and MD simulations.Molecular diversity · 2024Article
- Article
- Elucidating the structural basis for the enhanced antifungal activity of amide derivative againstIn silico pharmacology · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.