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In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
Juhi Saraswat1, Ufana Riaz2, Rajan Patel1
1Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi 110025, India.
Abstract:
The pandemic due to COVID-19 caused by SARS-CoV-2 has led to the recorded deaths worldwide and is still a matter of concern for scientists to find an effective counteragent. The combination therapy is always been a successful attempt in treating various threatful diseases. Recently, Ionic liquids (ILs) are known for their antiviral activity. Fascinating tunable properties of ILs make them a potential candidate for designing the therapeutic agent. The concern while using ILs in biomedical field remains is toxicity therefore, choline-based ILs were used in the study as they are considered to be greener as compared to other ILs. In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (Mpro protease). The molecules were screened on the basis of binding energy. The data suggested that the combination of AVDs-ILs have greater antiviral potential as compared to the drugs and ILs alone. Further, the ADME properties and toxicity analysis of the screened conjugates was done which revealed the non-toxicity of the conjugates. Additionally, the energetic profiling of the ILs drugs and their conjugates was done using DFT calculations which revealed the stability of the conjugates and have a better option to be developed as a therapeutic agent. Also, from molecular dynamic simulation was done and results showed the stability of the complex formed between target protein and the designed conjugates of AVDs and ILs.
Insights
Choline-based ionic liquids (ILs) combined with antiviral drugs show enhanced potential against SARS-CoV-2. These novel conjugates demonstrate good stability and non-toxicity, offering a promising therapeutic strategy for COVID-19 treatment.
Area of Science:
- Medicinal Chemistry
- Computational Biology
- Drug Discovery
Background:
- The COVID-19 pandemic caused by SARS-CoV-2 remains a global health concern, necessitating effective antiviral agents.
- Combination therapy has proven successful for various diseases, and ionic liquids (ILs) show promise for antiviral applications.
- Choline-based ILs are explored as greener alternatives with tunable properties for therapeutic agent design, addressing toxicity concerns.
Purpose of the Study:
- To investigate the antiviral potential of novel conjugates formed by combining antiviral drugs (Abacavir, Acyclovir, Galidesivir) with choline-based ionic liquids (ILs).
- To screen these conjugates against the SARS-CoV-2 Mpro protease using molecular docking and evaluate their efficacy compared to individual components.
Main Methods:
- Blind molecular docking of antiviral drug-choline-based ILs conjugates with the Mpro protease target.
- Screening of molecules based on binding energy.
- ADME properties and toxicity analysis.
- Density Functional Theory (DFT) calculations for energetic profiling.
- Molecular dynamic simulations to assess complex stability.
Main Results:
- Conjugates of antiviral drugs and ILs exhibited greater antiviral potential than drugs or ILs alone.
- Screened conjugates demonstrated favorable ADME properties and were found to be non-toxic.
- DFT calculations confirmed the stability of the conjugates.
- Molecular dynamics simulations showed stable complexes formed between the Mpro target and the designed conjugates.
Conclusions:
- The designed antiviral drug-IL conjugates possess significant antiviral potential and stability.
- These novel conjugates represent a promising therapeutic option for developing effective treatments against SARS-CoV-2.
- The study highlights the potential of combining drug molecules with ionic liquids for enhanced antiviral therapy.
