3D-QSAR, molecular docking, and molecular dynamics analysis of novel biphenyl-substituted pyridone derivatives as potent HIV-1 NNRTIs

Jiang, Huifang; Li, Yeji; Wang, Zhonghua; Li, Shaotong; Wu, Tianle; Xiong, Fei

doi:10.1080/07391102.2023.2276885

Journal of Biomolecular Structure and Dynamics

2023

DOI: 10.1080/07391102.2023.2276885

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3D-QSAR, molecular docking, and molecular dynamics analysis of novel biphenyl-substituted pyridone derivatives as potent HIV-1 NNRTIs

Huifang Jiang,

Yeji Li,

Zhonghua Wang

et al.

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2024

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Cited by 2 publications

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Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study

Xiong,

Zhang,

Jiao

et al. 2024

Mol Divers

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Through the approach of molecular hybridization, this study rationally designed and synthesized new tri uoromethyl-1,3,4-oxadiazole amide derivatives, denoted as 1a-1n. The ndings reveal that these novel molecules exhibit potent inhibitory effects against various bacterial strains. Thereinto, compounds 1c, 1d, 1i, 1j and 1n, demonstrate relatively superior antimicrobial performance against B. cereus FM314, with a minimum inhibitory concentration (MIC) of 0.03907 µg/mL. Molecular docking analysis suggests the potential importance of the Ser57 and Thr125 amino acid residues in contributing to the inhibitory activity against B. cereus. The consistency of these results was further corroborated through subsequent molecular dynamics simulations and MMPBSA validations. The insights gained from this study serve to facilitate the rational design and e cient development of novel eco-friendly antimicrobial inhibitors based on the tri uoromethyl-1,3,4-oxadiazole amide scaffold.

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Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study

Xiong,

Zhang,

Jiao

et al. 2024

Mol Divers

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Interaction mechanism of nordentatin with human α-1 acid glycoprotein and human colorectal cancer HCT-116 cells

Yi,

Zhang,

Zhou

2024

Arabian Journal of Chemistry

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3D-QSAR, molecular docking, and molecular dynamics analysis of novel biphenyl-substituted pyridone derivatives as potent HIV-1 NNRTIs

Cited by 2 publications

References 45 publications

Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study

Towards new bioactive fluorine-containing 1,3,4-oxadiazole-amide derivatives: synthesis, antibacterial activity, molecular docking and molecular dynamics simulation study

Interaction mechanism of nordentatin with human α-1 acid glycoprotein and human colorectal cancer HCT-116 cells

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