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• W4309039804 abstract "Human immunodeficiency virus (HIV) reverse transcriptase (RT) works in the life cycle of HIV and is one of the key targets for anti-HIV-1 drug development. Recently, a novel series of diarylpyrimidine derivatives (DAPYs) have been reported as potent HIV-1 non-nucleoside RT inhibitors (NNRTIs), and they exhibit potent antiviral activity. Here we explored the binding interaction patterns of a set of 2,4,5-trisubstituted pyrimidine derivatives using molecular docking, three-dimensional quantitative structure–activity relationships (3D-QSAR), and molecular dynamics (MD) simulations. Molecular docking for exploring the mechanism of action of small molecule ligands with receptor proteins. Comparative molecular field (CoMFA q2 = 0.828, r2 = 0.988, r2pred = 0.981) and comparative molecular similarity index (CoMSIA q2 = 0.859, r2 = 0.968, r2pred = 0.980) were performed to build stable and reliable 3D-QSAR models. The contour plots revealed the relationship between structural features and inhibitory activities. Based on the molecular docking analysis and contour maps, some novel compounds with higher predicted activities were designed and further MD simulations and bind free energy calculations were performed. Our models results may provide an essential reference for the design and development of effective novel HIV-1 NNRTIs." @default.
• W4309039804 created "2022-11-21" @default.
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• W4309039804 date "2022-11-13" @default.
• W4309039804 modified "2023-10-16" @default.
• W4309039804 title "Molecular Modeling and Docking Studies of 2,4,5-Trisubstituted Pyrimidines as HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors" @default.
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• W4309039804 doi "https://doi.org/10.1080/10406638.2022.2141274" @default.
• W4309039804 hasPublicationYear "2022" @default.
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