Exploring potential therapeutics: Targeting dengue virus NS5 through molecular docking, ADMET profiling, and DFT analysis

Mazri, Radhia; Ouassaf, Mebarka; Kerassa, Aicha; Alhatlani, Bader Y

doi:10.1016/j.chphi.2024.100468

Chemical Physics Impact

2024

DOI: 10.1016/j.chphi.2024.100468

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Exploring potential therapeutics: Targeting dengue virus NS5 through molecular docking, ADMET profiling, and DFT analysis

Radhia Mazri,

Mebarka Ouassaf,

Aicha Kerassa

et al.

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2024

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Cited by 3 publications

References 44 publications

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Discovery of N-Aryl-Benzimidazolone Analogs as Novel Potential HSP90 Inhibitors: A Computational Approach

Mazri,

Bourougaa,

Zekri

et al. 2024

Applied Sciences

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This study aims to identify N-aryl-benzimidazolone analogs as potential inhibitors of the HSP90 protein, which is involved in various diseases. For this, we used computational techniques such as pharmacophoric modeling, virtual screening, in silico ADMET prediction, and molecular dynamics simulations. A target-based pharmacophore model (ADDRR) was developed from the MEY ligand to identify the main binding features. This model was used to screen approximately 30,994 similar compounds, leading to the identification of 3019 candidates. Among these, five compounds (L1, L2, L3, L4, and L5) showed strong binding affinity, with docking scores lower than the reference ligand MEY (−7.94 kcal/mol). The ADMET properties of these compounds were favorable, confirming their potential as drug candidates. The two top-performing compounds in the docking studies demonstrated high stability in dynamics studies, the results demonstrated remarkable stability of the ligand−protein complexes, as evidenced by favorable values of metrics such as RMSD, RMSF, Rg, and SASA. These findings provide a promising foundation for further experimental validation and the potential development of effective HSP90 inhibitors.

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Discovery of N-Aryl-Benzimidazolone Analogs as Novel Potential HSP90 Inhibitors: A Computational Approach

Mazri,

Bourougaa,

Zekri

et al. 2024

Applied Sciences

View full text Add to dashboard Cite

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Synthesis, characterization, DFT, biological activities and molecular docking analysis of Schiff base ligand and its transition metal complexes

Todarwal,

Tadavi,

Sancheti

et al. 2024

Eur J Chem

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In this study, we synthesized a tetradentate Salen type Schiff base ligand (H2L = 6,6'-(((4-chloro-1,2-phenylene)bis(azanylylidene))bis(methanylylidene)) bis(2-isopropyl-5-methyl-phenol)) containing N2O2 donor atoms and its analogous transition metal complexes, namely CoL, NiL, CuL, and ZnL. The ligand was prepared through the condensation reaction of 3-isopropyl-6-methylsalicyaldehyde and 4-chloro-1,2-phenylene diamine. Various spectroscopic methods viz. FT-IR, UV-Vis, 1H- and 13C-NMR, ESI-MS, and elemental analysis were utilized to elucidate the synthesized compounds. The free ligand coordinates with the metal ions in 1:1 molar ratio. The bactericidal investigations of the compounds were performed against S. aureus, S. pyogenes, E. coli, and P. aeruginosa. Antimalarial, anti-inflammatory and antioxidant activities were also studied. The DFT study was performed to optimize the geometry and evaluate the chemical reactivity parameters. The molecular docking investigation was performed to evaluate the binding interactions and binding energy of the synthesized compounds against cysteine protease SpeB and lactate dehydrogenase receptor proteins. This investigation established a good correlation between theoretical and practical outcomes.

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Potential novel HIV-1 reverse transcriptase inhibitors: a modeling and evaluation approach

Mellaoui,

Mazri,

Messaoui

et al. 2024

SHS

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Human immunodeficiency viru (HIV) is the causative agent of acquired immunodeficiency syndrome (AIDS), a disease that severely weakens the immune system and makes patients more susceptible to infections. Although there is no definitive cure for HIV, advances in drug development offer promising prospects. In this study, we targeted HIV-1 reverse transcriptase by performing virtual screening (VS) to identify novel candidate compounds. From a database of compounds similar to the inhibitor thymidine-5'-triphosphate (TTP), three compounds (CID441663, CID123650073, and CID123789980) were selected for their docking scores, which outperformed those of the reference compound TTP (-6.2302 kcal/mol). These compounds were then subjected to ADMET, PASS, and DFT analyses. Interestingly, all three ligands showed a broad spectrum of predicted antiviral activity, including targets related to human herpes virus and HIV. Specifically, while TTP primarily targets HIV-1 reverse transcriptase, the top three ligands were predicted to target HIV-1 integrase, with CID441663 and CID123789980 displaying higher confidence in this target compared to CID123650073. These findings suggest that the candidate ligands should undergo further in vitro validation to determine their precise roles as inhibitors or antagonists, and to confirm their selective targeting of HIV-related proteins.

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Exploring potential therapeutics: Targeting dengue virus NS5 through molecular docking, ADMET profiling, and DFT analysis

Cited by 3 publications

References 44 publications

Discovery of N-Aryl-Benzimidazolone Analogs as Novel Potential HSP90 Inhibitors: A Computational Approach

Discovery of N-Aryl-Benzimidazolone Analogs as Novel Potential HSP90 Inhibitors: A Computational Approach

Synthesis, characterization, DFT, biological activities and molecular docking analysis of Schiff base ligand and its transition metal complexes

Potential novel HIV-1 reverse transcriptase inhibitors: a modeling and evaluation approach

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