ArticleJournal of molecular structure2021
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19.
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 23 papers.
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Who cites it
23 citing papers in PubMed.
- Trial
- A Mini Review on Metal Complexes as Potential Anti-SARS-CoV-2 Agents: Insights from Molecular Docking Studies.Mini reviews in medicinal chemistry · 2026Review
- Hydroxychloroquine Prevents High-altitude Cerebral Edema by Inhibiting Endothelial Claudin-5 Autophagic Degradation.Current neuropharmacology · 2026Article
- A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds.Drug design, development and therapy · 2024Review
- Exploring Scoring Function Space: Developing Computational Models for Drug Discovery.Current medicinal chemistry · 2024Review
- Lead Identification ThroughCentral nervous system agents in medicinal chemistry · 2024Article
- New flavone-based arylamides as potentialJournal of Taibah University Medical Sciences · 2023Article
- Article
- Computational insight into stability-enhanced systems of anthocyanin with protein/peptide.Food chemistry. Molecular sciences · 2023Article
- Chloroquine chaos and COVID-19: Smart delivery perspectives through pH sensitive polymers/micelles and ZnO nanoparticles.Arabian journal of chemistry · 2023Review
- Can iron, zinc, copper and selenium status be a prognostic determinant in COVID-19 patients?Environmental toxicology and pharmacology · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Synthesis, crystal structure andRSC advances · 2022Article
- Development of Metal Complexes for Treatment of Coronaviruses.International journal of molecular sciences · 2022Article
- Can anti-parasitic drugs help control COVID-19?Future virology · 2022Review
- Review
- Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes.Journal of molecular structure · 2022Article
- DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione].Molecules (Basel, Switzerland) · 2022Article
- Synthesis, characterization, and biological activities of zinc(II), copper(II) and nickel(II) complexes of an aminoquinoline derivative.Frontiers in chemistry · 2022Article
- Inhibitory efficacy of 2, 4-diacetylphloroglucinol against SARS-COV-2 proteins: in silico study.Biologia · 2022Article
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2 authors.
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Abstract
Vast amount of research has been recently conducted to discover drugs for efficacious treatment of corona virus disease 2019 (COVID-19). The ambiguity about using Chloroquine/ Hydroxychloroquine to treat this illness was a springboard towards new methods for improving the adequacy of these drugs. The effective treatment of COVID-19 using Zinc complexes as add-on to Chloroquine/ Hydroxychloroquine has received major attention in this context. The current studies have shed a light on molecular docking and molecular dynamics methodologies as powerful techniques in establishing therapeutic strategies to combat COVID-19 pandemic. We are proposing some zinc compounds coordination to Chloroquine/ Hydroxychloroquine in order to enhance their activity. The molecular docking calculations showed that Zn(QC)Cl2(H2O) has the least binding energy -7.70 Kcal /mol then Zn(HQC)Cl2(H2O) -7.54 Kcal /mol. The recorded hydrogen bonds were recognized in the strongest range of H Bond category distances. Identification of binding site interactions revealed that the interaction of Zn(QC)Cl2(H2O)with the protease of COVID-19 results in three hydrogen bonds, while Zn(HQC)Cl2(H2O) exhibited a strong binding to the main protease receptor by forming eight hydrogen bonds. The dynamic behavior of the proposed complexes was revealed by molecular dynamics simulations. The outcomes obtained from Molecular dynamics calculations approved the stability of Mpro-Zn(CQ/HCQ)Cl2H2O systems. These findings recommend Zn (CQ) Cl2H2O and Zn (HCQ) Cl2H2O as potential inhibitors for COVID-19 Mpro.
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