ArticleJournal of molecular structure2023
Novel α-aminophosphonate derivates synthesis, theoretical calculation, Molecular docking, and in silico prediction of potential inhibition of SARS-CoV-2.
Article in Journal of molecular structure, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Electronic Structure, Absorption, and Cyclic Voltammetry Studies of Bis-Imine Schiff Base: a Combined Experimental and Theoretical Correlation.Journal of fluorescence · 2026Article
- Design, Synthesis, and Fluorescence Properties of Bis-Schiff Base Derivatives Via Spectroscopic, Computational, and Docking Approaches.Journal of fluorescence · 2026Article
- Synthesis, photolumescence properties, solvent effect in molecular structure level, topology, and docking studies on Sulfa drug derivative.Scientific reports · 2025Article
- Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights.Scientific reports · 2025Article
- Design, Synthesis, Biological Evaluation and Molecular Docking Studies of New Thiazolidinone Derivatives as NNRTIs and SARS-CoV-2 Main Protease Inhibitors.Chemistry & biodiversity · 2024Article
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- Design, synthesis, and computational studies of novel imidazo[1,2-Journal of molecular structure · 2023Article
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Authors and funding
4 authors.
Funding
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Abstract
Using the Density Functional Theory approach and in silico docking, the current study analyzes the inhibitory role of a novel α-aminophosphonate derivative against SARS-CoV-2 major protease (Mpro) and RNA dependent RNA polymerase (RdRp) of SARS-CoV-2. FT-IR, UV-Vis, and NMR (1H, 13C, 31P) approaches were used to produce and confirm the novel α-aminophosphonate derivative. The quantum chemical parameters were detremined, and the reactivity of the synthesized molecule was discussed using DFT at the B3LYP/6-31G(d,p) level. In addition, the inhibitory function of the investigated derivative for SARS-CoV-2 major protease (Mpro) and RNA dependent RNA polymerase (RdRp) was estimated using in silico docking. These discoveries could pave the way for novel SARS-CoV-2 therapies to develop and be tested.
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