ArticleCurrent pharmaceutical design2025
Design of Novel Imidazole Derivatives as Potential Non-nucleoside Reverse Transcriptase Inhibitors using Molecular Docking and Dynamics Strategies.
Article in Current pharmaceutical design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Medicinal Chemistry Aspects of Thiazole and Thiazolidine Derivatives as Fundamental Building Blocks to Design New NNRTIs Against HIV-1 Reverse Transcriptase.ChemMedChem · 2026Review
- Quercetin derivatives from Camellia sinensis for the discovery of anticancer compound against P-glycoprotein-mediated multidrug resistance: a computational approach.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
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4 authors.
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Abstract
introductionHuman Immunodeficiency Virus (HIV) has become an epidemic causing Acquired Immunodeficiency Syndrome (AIDS). Highly Active Antiretroviral Therapy (HAART) consists of Nucleoside Reverse Transcriptase Inhibitors (NRTIS), Nucleotide Reverse Transcriptase Inhibitors (NtRTIS), and Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIS) with HIV Protease Inhibitors (HIV PIs). However, the emergence of resistant strains of NNRTIS necessitates the search for better HIV-1-RT inhibitors.
methodsIn this study, a series of novel imidazoles (SP01-SP30) was designed using molecular docking inside the Non-nucleoside Inhibitory Binding Pocket (NNIBP) of the HIV-1-RT (PDB ID-1RT2) using Glide v13.0.137, AutoDock Vina, and FlexX v2.1.3. Prime MMGBSA was used to study the free energy of binding of the inhibitors with the target enzyme. Molecular dynamics simulation studies were carried out to discover the dynamic behavior of the protein as well as to unveil the role of the essential amino acids required for the better binding affinity of the inhibitor within the NNIBP of the enzyme. The QikProp software module of Schrodinger and online SwissADME were also used to evaluate the drug-likeliness of these compounds.
resultsThe imidazole derivative SP08 is predicted to be the most promising design compound that can be considered for further synthetic exploitations to obtain a molecule with the highest therapeutic index against HIV-1-RT.
conclusionThe results of the current study demonstrate the robustness of our in silico drug design strategy that can be used for the discovery of novel HIV-1-RT inhibitors.
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