Enterprise AI Analysis
Water-Soluble Inclusion Complexation of Naphthyl-Containing Thiosemicarbazides and Thioureas with β-Cyclodextrin
The paper presents the synthesis of new naphthyl-containing derivatives of thiosemicarbazide and thiourea, their water-soluble inclusion complexes with β-cyclodextrin, as well as an assessment of their potential antiviral and hemorheological activity. As a criterion for the specific antiviral effect of new compounds, their chemotherapeutic indices were calculated using predictive analytics tools driven by artificial intelligence and molecular docking methods. Molecular docking studies with three protein targets PknB (2FUM), DprE1 (6HEZ), and InhA (1ENY) confirmed strong and specific ligand-protein interactions. The effects of structural features of new compounds on the rheological characteristics of blood were considered, and the most promising samples were identified for further in-depth in vitro study of their specific biological activity. The performed thermo-analytical study showed that the structure of the included ligand, as well as the shape of the receptor, significantly affect the thermal stability and kinetic parameters of the decomposition of the inclusion complex. In silico evaluation of the newly synthesized compounds revealed promising biological activity profiles, with all compounds demonstrating predicted antimycobacterial and antituberculosis potential. In silico analysis of the newly synthesized compounds revealed favorable biological activity profiles, with all candidates demonstrating predicted antimycobacterial and antituberculosis potential.
Keywords: thiosemicarbazides, thioureas, β-cyclodextrin, molecular docking, antiviral activity, plasma viscosity, thermogravimetric analysis
Executive Impact: Key Findings for Enterprise Strategy
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- New naphthyl-containing thiosemicarbazides and thioureas synthesized and complexed with β-cyclodextrin for water solubility.
- Compounds exhibit promising antiviral and hemorheological activity profiles, identified via AI-driven predictive analytics and molecular docking.
- Molecular docking confirmed strong ligand-protein interactions with key antitubercular targets (PknB, DprE1, InhA), surpassing reference drugs in some cases.
- Thermogravimetric analysis reveals the impact of ligand structure on the thermal stability and decomposition kinetics of the inclusion complexes.
- Compounds 3-7, especially 4 and 6, are highlighted as lead candidates for antitubercular drug development due to superior binding affinities.
-11.3 kcal/mol
Binding Affinity (Compound 6 with 1ENY)
94%
Yield of Compound 6
>40 CTI
Highest CTI (Compound 3 vs. H1N1)
Deep Analysis & Enterprise Applications
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Antiviral Activity
Hemorheological Impact
Thermodynamics of Inclusion Complexes
Antitubercular Potential
Antiviral Activity & Lead Compound Identification
The synthesized thiosemicarbazides and thioureas were evaluated for their antiviral potential, with Compound 3 showing particularly strong activity against influenza viruses.
40 CTI
Compound 3: Highest Chemotherapeutic Index (H1N1 Influenza)
Compound 3 demonstrated the highest Chemotherapeutic Index (CTI) against both influenza strains, indicating a favorable balance between antiviral efficacy and low toxicity, making it a promising candidate for further anti-influenza drug development.
Hemorheological Modulation for Vascular Health
Understanding the impact of these compounds on blood viscosity is crucial, especially given the link between viral infections and hyperviscosity syndromes. Compounds 3 and 5 demonstrated the most significant hemorheological activity.
The study employed an in vitro model of high blood viscosity syndrome (HBC) to assess the hemorheological activity. Compounds 3 and 5 significantly reduced blood viscosity under induced hyperviscosity conditions, positioning them as potential candidates for new hemorheological drugs.
Thermal Stability & Encapsulation Dynamics
The water-soluble inclusion complexes with β-cyclodextrin were characterized by thermogravimetric analysis (TGA) and differential thermogravimetry (DTG) to understand their thermal stability and decomposition kinetics.
Synthesis & Complexation Process
The general procedure for synthesizing naphthyl-containing thiosemicarbazides/thioureas and their subsequent complexation with β-cyclodextrin is outlined, ensuring water-solubility for biological evaluation.
1-Naphthylisothiocyanate + Hydrazide/Amine in EtOH
→
Stir at 90°C (3-5 hours)
→
Filter, Dry, Recrystallize (Isopropyl Alcohol)
→
Add β-Cyclodextrin (1:2 ratio) in Water/EtOH
→
Stir at 50-70°C (4 hours)
→
Filter, Vacuum Dry (50-55°C)
→
Obtain Water-Soluble Inclusion Complex
Thermal analysis confirmed that the encapsulation process primarily influences the kinetics of guest molecule decomposition without altering the fundamental thermal degradation mechanism of the β-cyclodextrin matrix. The structure of the ligand and cyclodextrin type significantly affect thermal stability.
Novel Antitubercular Agents & Target Interaction
In silico evaluation, including AI-driven predictive analytics and molecular docking, revealed a strong potential for antimycobacterial and antituberculosis activity among all newly synthesized compounds, with several demonstrating superior binding affinities compared to reference drugs.
| Compound | 2FUM (PknB) | 6HEZ (DprE1) | 1ENY (InhA) |
|---|---|---|---|
| Isoniazid | -5.2 | -6.2 | -6.0 |
| Rifampicin | -8.4 | -7.1 | -8.1 |
| Native Ligand (2FUM) | -6.6 | -7.9 | -7.6 |
| Native Ligand (6HEZ) | -8.7 | -9.5 | -9.7 |
| Native Ligand (1ENY) | -9.0 | -11.9 | -9.9 |
| Compound 3 | -8.4 | -9.3 | -10.0 |
| Compound 4 | -8.1 | -9.7 | -9.3 |
| Compound 6 | -9.3 | -9.0 | -11.3 |
| Note: Compound 6 shows superior binding to 1ENY (-11.3 kcal/mol) compared to its native ligand (-9.9 kcal/mol). | |||
Molecular docking studies with PknB, DprE1, and InhA confirmed strong and specific ligand-protein interactions. Notably, compounds 3–7 consistently exhibited binding energies lower than –9.0 kcal/mol for at least one target, with Compound 6 showing the most pronounced activity across all targets.
Case Study: Targeting M. Tuberculosis with Compound 6
Challenge: Develop novel, potent antitubercular agents with improved efficacy against drug-resistant strains.
Solution: Synthesis of naphthyl-containing thiosemicarbazides, leading to Compound 6 with superior binding affinities to multiple M. tuberculosis protein targets.
Results:
- Binding affinity of -11.3 kcal/mol for 1ENY (InhA), exceeding its native ligand.
- Consistently favorable docking scores across PknB and DprE1 targets.
- Promising lead for optimization in antitubercular drug development.
Outcome: Compound 6 is identified as a highly potent candidate, demonstrating a robust interaction profile with critical M. tuberculosis enzymes, suggesting potential for broad-spectrum antitubercular activity.
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