ArticleJournal of molecular structure2021
DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease.
Article in Journal of molecular structure, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed, 14 citations in OpenAlex.
- Exploring Type II Diabetes Inhibitors from Genus Daphne Plant-species: An Integrated Computational Study.Combinatorial chemistry & high throughput screening · 2025Article
- Microparticles of Sericin-Dextran Conjugate for Improving the Solubility of Antiviral Drug.Journal of functional biomaterials · 2023Article
- Applications of density functional theory in COVID-19 drug modeling.Drug discovery today · 2022Review
- In Silico Investigation of Phytoconstituents of Medicinal Herb 'Results in chemistry · 2021Article
- Comparison of the Efficacy and Safety of Atazanavir/Ritonavir Plus Hydroxychloroquine with Lopinavir/Ritonavir Plus Hydroxychloroquine in Patients with Moderate COVID-19, A Randomized, Double-blind Clinical Trial.Iranian journal of pharmaceutical research : IJPR · 2021Article
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies.
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Registered trials
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