ArticleHeliyon2020
Searching potential antiviral candidates for the treatment of the 2019 novel coronavirus based on DFT calculations and molecular docking.
Article in Heliyon, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 85 citations in OpenAlex.
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- The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches.Journal of molecular modeling · 2022Article
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- Cuspareine as alkaloid against COVID-19 designed with ionic liquids: DFT and docking molecular approaches.Journal of photochemistry and photobiology. B, Biology · 2022Article
- Experimental and theoretical study of novel amino-functionalized P(V) coordination compounds suggested as inhibitor of MApplied organometallic chemistry · 2022Article
- Immunomodulatory and Anti-Inflammatory Properties of Selenium-Containing Agents: Their Role in the Regulation of Defense Mechanisms against COVID-19.International journal of molecular sciences · 2022Review
- Facile synthesis, crystal structure, biological evaluation, and molecular modeling studies ofFrontiers in chemistry · 2022Article
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- Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study.Journal of molecular modeling · 2021Article
- A Multidisciplinary Approach to Coronavirus Disease (COVID-19).Molecules (Basel, Switzerland) · 2021Review
- Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations.Journal of King Saud University. Science · 2021Article
- An Overview on the Potential Roles of EGCG in the Treatment of COVID-19 Infection.Drug design, development and therapy · 2021Review
- DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19.Journal of King Saud University. Science · 2021Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In the present work, the succinic acid (SA), L-pyroglutamic acid (L-PGA), N-phenyl-thioacetamide (N-NPTA), 2-amino-5-chloropyridine hydrogen succinate (ACPS), epigallocatechine Gallate (EGCG) or KDH and, selenomethionine (SeM) compounds have been proposed as potential antiviral candidates to treatment of COVID-19 based on B3LYP/6-311++G∗∗ calculations and molecular docking. Solvation energies, stabilization energies, topological properties have been evaluated as function of acceptors and donors groups present in their structures. ACPS presents the higher reactivity in solution possibly because has the higher nucleophilicity and elecrophilicity indexes while KDH evidence the higher solvation energy probably due to the higher quantity of donors and acceptors groups. NBO studies show that KDH is the most stable in solution. Mapped MEP surfaces have evidenced stronger nucleophilic and electrophilic sites in ACPS, in agreement with the three C=O and two N-H and O-H groups present in this species while KDH has only a C=O group but a total of 19 acceptors and donors groups. From the above studies for six species we can propose that the better potential antiviral candidate to treatment of COVID-19 is ACPS and then, KDH. For a better prediction of the antiviral and anti-inflammatory properties of the proposed compounds, molecular docking calculations were performed by using four structures of COVID-19. Docking results were discussed basing on binding affinities and the interaction types among ligands and different amino acid residues, indicating the powerful ability of KDH and then ACPS ligands on front of the novel coronavirus disease especially for the first and the fourth species (6LU7, 7BTF).
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