Green Synthesis & Docking Study | Sai Teja Muramalla

📜 Project Abstract

This research addresses the need for eco-friendly drug delivery systems in malaria treatment. We successfully synthesized Silver Nanoparticles (AgNPs) using the extract of Acacia catechu (Kattha) as a reducing agent—eliminating the need for toxic chemicals.

Using computational molecular docking (FlexX), we then analyzed how these nanoparticles interact with major antimalarial drugs to assess their stability and efficacy as drug carriers.

🔬 Methodology

1. Green Synthesis Reduction of Silver Nitrate ($AgNO_3$) using Acacia catechu extract. Color change from apricot to dark brown confirmed synthesis.

2. Characterization Analyzed using UV-Vis Spectroscopy, SEM, XRD, and FTIR to determine size, shape, and crystalline structure.

3. In-Silico Docking Simulated interactions between AgNP capping agents and 6 antimalarial drugs (e.g., Artemisinin, Atovaquone) using FlexX.

📊 Characterization Results

Fig 1: UV-Vis Spectrum
Characteristic Surface Plasmon Resonance (SPR) peak observed at 463 nm.

Fig 2: SEM Analysis
Spherical nanoparticles with a size range of 17–25 nm.

Fig 3: XRD Pattern
Peaks at (111), (200), (220) confirm FCC crystalline structure (Avg size: 18nm)[cite: 329, 334].

💻 Molecular Docking Findings

We screened 6 antimalarial drugs against the phytochemicals found on the nanoparticle surface.

Fig 4: 3D Interaction Model
Visualization of Atovaquone interacting with nanoparticle capping agents via Hydrogen Bonding.

🏆 Key Discovery: Atovaquone

Among all tested drugs, Atovaquone showed the highest binding affinity.

It interacted with 7 out of 8 major components of Acacia catechu.
Primary interactions: Pi-Pi Stacking and Hydrogen Bonding.
Mefloquine was the second-best candidate, showing strong Pi-Cation interactions[cite: 358].

✅ Conclusion

The study confirms that Acacia catechu is a potent green reducing agent for synthesizing stable Silver Nanoparticles. The computational data suggests that these AgNPs are highly compatible with Atovaquone, making them a promising candidate for a novel, eco-friendly antimalarial drug delivery system[cite: 439].