ArticleJournal of molecular structure2023
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine.
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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8 citing papers in PubMed.
- Experimental, spectroscopic, thermodynamic, and DFT study of a novel cyanomethylchrome nopyridinecarbonitrile (CCPC).Scientific reports · 2026Article
- Integrated analysis of usnic acid as a potential inhibitor of dengue NS2B/NS3 protease: DFT, molecular docking, MEP, ADMET, and drug-likeness evaluation.Biotechnologia · 2026Article
- Molecular Insights into the Interaction of Orexin 1 Receptor Antagonists: A Comprehensive Study Using Classical and Quantum Computational Methods.Molecules (Basel, Switzerland) · 2025Article
- Synthetic approaches for novel 3-heteroaryl-4-hydroxy-1-methylquinoline-2(1RSC advances · 2025Article
- 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
- Phytochemical Content of Malus floribunda: In Vitro and Molecular Docking Studies.Applied biochemistry and biotechnology · 2024Article
- Article
- Investigations of Electronic, Structural, and In Silico Anticancer Potential of Persuasive Phytoestrogenic Isoflavene-Based Mannich Bases.Molecules (Basel, Switzerland) · 2023Article
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Abstract
In this work, quantum chemical descriptors and a vibrational analysis of 4-Phenylpyrimidine (4-PPy) were also investigated. Through conformational analysis, the most stable conformer can be determined. The geometry of the molecular structure was optimized by using the density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The theoretically obtained FT-IR and FT-Raman spectral data agree with the experimental results. UV-Vis was done in the gas phase along with different solvents by the TD-DFT method and the PCM solvent model. Molecular electrostatic potential, natural bond orbital analysis, nonlinear optical properties, and global chemical reactivity parameters were described through the DFT method. Besides, the chemical implications of a molecule were explained using an electron localization function and a local orbital locator. We attempted to detect the antiviral activity of the 4-PPy compound by predicting molecular docking into coronavirus 2 (SARS-n-CoV-2) protein structures (6LU7, 6M03, and 6W63), because COVID-19 is known to have serious adverse effects in all areas of human life worldwide, and possible drugs need to be investigated for this. The results of the docking simulation demonstrate good affinities for binding to the receptors.
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