Computational Study on the Inhibitory Effect of Natural Compounds against the SARS-CoV-2 Proteins

Area of Science:

• Computational chemistry and pharmacology
• Virology
• Traditional Indian medicine

Background:

• COVID-19 presents significant global health challenges.
• Traditional Indian medicine systems like Siddha and homeopathy offer management strategies.
• The precise mechanisms of action for Kabasura Kudineer and homeopathic treatments against SARS-CoV-2 require further elucidation.

Purpose of the Study:

• To computationally investigate the antagonist activity of natural compounds from Kabasura Kudineer and homeopathy against SARS-CoV-2.
• To identify specific compounds with high binding affinity to critical SARS-CoV-2 proteins.

Main Methods:

• Structure-based virtual screening of compounds from Kabasura Kudineer and homeopathy against SARS-CoV-2 target proteins (NSP-12, NSP-13, NSP-14, NSP-15, main protease, spike proteins).
• Molecular docking simulations to assess binding affinity and interactions.
• Molecular dynamics simulations to evaluate the stability and conformational integrity of compound-protein complexes.

Main Results:

• Several compounds from Kabasura Kudineer and homeopathy demonstrated significant binding affinity to SARS-CoV-2 proteins.
• Specific compounds exhibited favorable docking scores, indicating potential as inhibitors.
• Molecular dynamics simulations confirmed the stable interaction of selected compounds with viral targets, including hydrogen bond formation.

Conclusions:

• Natural compounds present in Kabasura Kudineer and homeopathy possess significant antagonist activity against SARS-CoV-2 structural and nonstructural proteins.
• These findings support the traditional use of these remedies and suggest their potential as complementary therapies for COVID-19.
• Further experimental validation is warranted to confirm the therapeutic efficacy of identified compounds.