In Silico computational screening of Kabasura Kudineer - Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein

Background: Siddha Medicine is a valuable therapeutic choice which is classically used for treating viral respiratory infections, this principle of medicine is proven to contain antiviral compounds. Objective: The study is aimed to execute the In Silico computational studies of phytoconstituents of Siddha official formulation Kabasura Kudineer and novel herbal preparation JACOM which are commonly used in treating viral fever and respiratory infectious diseases and could be affective against the ongoing pandemic novel corona virus disease SARS-CoV-2. Method: Cresset Flare software was used for molecular docking studies against the spike protein SARSCoV-2 (PDB ID: 6VSB). Further, we also conducted in silico prediction studies on the pharmacokinetics (ADME) properties and the safety profile in order to identify the best drug candidates by using online pkCSM and SwissADME web servers. Results: Totally 37 compounds were screened, of these 9 compounds showed high binding affinity against SARS-CoV-2 spike protein. All the phytoconstituents were free from carcinogenic and tumorigenic properties. Based on these, we proposed the new formulation called as SNACKeV Conclusion: Based on further experiments and clinical trials, these formulations could be used for effective treatment of COVID-19. (c) 2020 The Authors. Published by Elsevier B.V. on behalf of Institute of Transdisciplinary Health Sciences and Technology and World Ayurveda Foundation. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

The study used in Silico computational studies to analyze the phytoconstituents of Siddha medicine formulations Kabasura Kudineer and JACOM, commonly used in treating viral respiratory infections, and their potential effectiveness against SARS-CoV-2. Molecular docking studies showed that 9 compounds in these formulations had high affinity for the spike protein of SARS-CoV-2. Furthermore, all the phytoconstituents were found to be non-carcinogenic and non-tumorigenic. Based on these findings, a new formulation called SNACKeV was proposed, which could potentially be used for the effective treatment of COVID-19.