Structure-directed expansion of biphenyl-pyridone derivatives as potent non-nucleoside reverse transcriptase inhibitors with significantly improved potency and safety

C6-structural optimizations of 2-aryl-1H-pyrazole-S-DABOs: From anti-HIV to anti-DENV activity

Current scenario on non-nucleoside reverse transcriptase inhibitors (2018-present)

HIV reverse transcriptase (RT) as one of the key targets for the treatment of HIV, and in recent years a series of indole class non-nucleoside reverse transcriptase inhibitors (NNRTIs) with potent anti-HIV-1 properties have been reported. In this paper, Topomer CoMFA model with reliable validation results (q2=0.809, R2=0.983, R2pred=0.870) for exploring the quantitative structure-activity relationship (QSAR) of the inhibitors. And the relationship between molecular structures and activities were further analysed using the contour plots. The Topomer search technique was employed to search and then designed novel compounds with stronger inhibitory effects. Molecular docking showed that the residue LYS101, GLU138 and ILE180 played a key role, meanwhile, the stability of the docking results was verified by molecular dynamics simulations (MD). Finally, the calculated results of the binding free energy calculations agree with the predictions of the model, further validating the reliability of the proposed model. 

Drug Design, Molecular Docking and Molecular Dynamics Simulations of Indole Class HIV‐1 NNRTIs Explored with QSAR and Topomer Search

Abstract The pivotal involvement of reverse transcriptase activity in the pathogenesis of the progressive HIV virus has stimulated gradual advancements in drug discovery initiatives spanning three decades. Consequently, nonnucleoside reverse transcriptase inhibitors (NNRTIs) have emerged as a preeminent category of therapeutic agents for HIV management. Academic institutions and pharmaceutical companies have developed numerous NNRTIs, an essential component of antiretroviral therapy. Six NNRTIs have received Food and Drug Administration approval and are widely used in clinical practice, significantly improving the quality of HIV patients. However, the rapid emergence of drug resistance has limited the effectiveness of these medications, underscoring the necessity for perpetual research and development of novel therapeutic alternatives. To supplement the existing literatures on NNRTIs, a comprehensive review has been compiled to synthesize this extensive dataset into a comprehensible format for the medicinal chemistry community. In this review, a thorough investigation and meticulous analysis were conducted on the progressions achieved in NNRTIs within the past 8 years (2016–2023), and the experiences and insights gained in the development of inhibitors with varying chemical structures were also summarized. The provision of a crucial point of reference for the development of wide‐ranging anti‐HIV medications is anticipated. 

Deciphering the enigmas of non‐nucleoside reverse transcriptase inhibitors (NNRTIs): A medicinal chemistry expedition towards combating HIV drug resistance

Structure-based linker optimization of 6-(2-cyclohexyl-1-alkyl)-2-(2-oxo-2-phenylethylsulfanyl)pyrimidin-4(3H)-ones as potent non-nucleoside HIV-1 reverse transcriptase inhibitors

C6-structural optimizations of 2-aryl-1H-pyrazole-S-DABOs: From anti-HIV to anti-DENV activity.

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Structure-based linker optimization of 6-(2-cyclohexyl-1-alkyl)-2-(2-oxo-2-phenylethylsulfanyl)pyrimidin-4(3H)-ones as potent non-nucleoside HIV-1 reverse transcriptase inhibitors

C6-structural optimizations of 2-aryl-1H-pyrazole-S-DABOs: From anti-HIV to anti-DENV activity.