Identifying potent inhibitory phytocompounds from Lagerstroemia speciosa against SARS-Coronavirus-2: structure-based...

Area of Science:

• Phytochemistry
• Computational Biology
• Virology

Background:

• The rapid spread of SARS-CoV-2 necessitates novel therapeutic strategies.
• Medicinal plants offer a rich source of potential antiviral compounds.
• Efficient drug discovery methods are crucial for developing countermeasures.

Purpose of the Study:

• To computationally screen phytochemicals from Lagerstroemia speciosa for SARS-CoV-2 inhibitory activity.
• To identify compounds targeting critical viral proteins and host cell receptors.
• To evaluate the binding stability and interactions of potential drug candidates.

Main Methods:

• Selection of 19 Lagerstroemia speciosa phytochemicals based on pharmacokinetic properties.
• Molecular docking simulations against SARS-CoV-2 targets (Mpro, RdRp, Evp, S-RBD) and human ACE2.
• 100-ns molecular dynamic simulations and free energy calculations to assess binding stability.

Main Results:

• 24-Methylene cycloartanol acetate (24MCA) identified as a potent inhibitor for Evp and RdRp.
• Sitosterol acetate (SA) showed strong inhibitory potential against Mpro, S-RBD, and hACE2.
• Molecular dynamics confirmed stable binding of these phytocompounds to target proteins.

Conclusions:

• Lagerstroemia speciosa-derived compounds, 24MCA and SA, demonstrate promising multi-targeting capabilities against SARS-CoV-2.
• These phytoligands represent potential lead compounds for developing novel antiviral therapeutics.
• Further experimental validation of safety and efficacy is recommended.