دورية أكاديمية
Design of novel DABO derivatives as HIV-1 RT inhibitors using molecular docking, molecular dynamics simulations and ADMET properties.
العنوان: | Design of novel DABO derivatives as HIV-1 RT inhibitors using molecular docking, molecular dynamics simulations and ADMET properties. |
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المؤلفون: | Zhang Y; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Chen L; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Wang Z; School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, P. R. China., Zhu Y; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Jiang H; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Xu J; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China., Xiong F; Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, P. R. China. |
المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 May; Vol. 42 (8), pp. 4196-4213. Date of Electronic Publication: 2023 Jun 05. |
نوع المنشور: | Journal Article |
اللغة: | English |
بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
مواضيع طبية MeSH: | Molecular Docking Simulation* , Molecular Dynamics Simulation* , Quantitative Structure-Activity Relationship* , Drug Design* , HIV Reverse Transcriptase*/antagonists & inhibitors , HIV Reverse Transcriptase*/chemistry , HIV Reverse Transcriptase*/metabolism , Reverse Transcriptase Inhibitors*/chemistry , Reverse Transcriptase Inhibitors*/pharmacology , Hydrogen Bonding*, HIV-1/drug effects ; Protein Binding ; Humans ; Ligands ; Anti-HIV Agents/chemistry ; Anti-HIV Agents/pharmacology ; Anti-HIV Agents/metabolism ; Binding Sites |
مستخلص: | HIV-1 reverse transcriptase is an important target for developing effective anti-HIV-1 inhibitors. Different types of small molecules have been designed based on this target, showing different levels of inhibitory activity against various types of HIV-1 strains. The relationship between structure and activity of DABO derivatives was investigated by means of 3D-QSAR molecular model, molecular docking, molecular dynamics and ADMET properties. The statistical results of molecular models show that the CoMFA and CoMSIA models have good internal stability (CoMFA: q 2 = 0.623, r 2 = 0.946; CoMSIA: q 2 = 0.668, r 2 = 0.983) and external prediction ability (CoMFA: r |
فهرسة مساهمة: | Keywords: ADMET; DABO derivative; MM/PBSA binding energy; molecular docking; molecular dynamics simulation |
المشرفين على المادة: | EC 2.7.7.49 (HIV Reverse Transcriptase) 0 (Reverse Transcriptase Inhibitors) EC 2.7.7.- (reverse transcriptase, Human immunodeficiency virus 1) 0 (Ligands) 0 (Anti-HIV Agents) |
تواريخ الأحداث: | Date Created: 20230605 Date Completed: 20240425 Latest Revision: 20240425 |
رمز التحديث: | 20240425 |
DOI: | 10.1080/07391102.2023.2219331 |
PMID: | 37272892 |
قاعدة البيانات: | MEDLINE |
تدمد: | 1538-0254 |
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DOI: | 10.1080/07391102.2023.2219331 |