MOLECULAR DOCKING STUDY ON PHYTOCONSTITUENTS OF TRADITIONAL AYURVEDIC DRUG TULSI (OCIMUM SANCTUM LINN.) AGAINST COVID-19 MPRO ENZYME: AN IN SILICO STUDY
Keywords:Novel coronavirus, COVID-2019, SARS-CoV-2, Mpro, Medicinal plant compounds, Ocimum sanctum Linn., Tulsi, Holy basil, Molecular docking
Objective: The aim of the present study was to assess bioactive compounds found in Tulsi as potential COVID-19 Mpr °inhibitor using molecular docking and to provide scientific justification in term of its active ingredient to target protein for prevention and symptomatic treatment of COVID-19.
Methods: COVID-19 Mpr °was docked with eight phytochemicals of Ocimum sanctum Linn. Using Autodock 4.2. Determination of active site and visualization of molecular interactions between ligands and target enzyme was done by Biovia Discovery Studio 4.5.
Results: Our result demonstrates that Vicenin, Caryophyllene, Cirsimaritin, Isothymusin and Isothymonin have a better binding affinity to target enzyme. However, only Vicenin exhibited better binding energy i.e.-7.02 kcal/mol to COVID-19 Main protease among other phytochemicals through some responsible interactions to inhibit the replication of SARS-CoV-2 in the human body, whereas Caryophyllene and Cirsimaritin exhibited similar binding affinity i.e.-6.46 kcal/mol but different interactions with target enzyme.
Conclusion: Tulsi (Ocimum sanctum Linn.) is a preeminent traditional drug of Ayurveda for prophylaxis and treatment of various ailments, including respiratory disorders like cough, cold and flu. With no specific therapies available, reevaluating and repurposing traditional drugs could be an effective approach for the prevention and treatment of SARS-CoV-2 infection. Therefore our study provides scientific evidence for the potential use of Tulsi as an adjunct therapy for the prevention and symptomatic treatment of COVID-19. However, further in vitro and in vivo studies should be conducted to validate use of proposed compounds in drug discovery and as therapeutics against COVID-19.
World Health Organization. Situation report by WHO on novel coronavirus (2019–nCoV). Geneva; 2020. Available from: https://covid19.who.int. [Last Accessed on 05 2020]
Rothan HA, Byrareddy SN. The epidemiology and pathogenesis of coronavirus disease (COVID-19) outbreak. J Autoimmun. 2020 May;109:102433. doi: 10.1016/j.jaut.2020.102433, PMID 32113704.
Al-Tameemi K, Kabakli R. Novel coronavirus (2019-nCOV): disease briefings. Asian J Pharm Clin Res. 2020 May 7;13(5):22-7. doi: 10.22159/ajpcr.2020.v13i5.37436.
Madhusoodanan J. News feature: to counter the pandemic, clinicians bank on repurposed drugs. Proc Natl Acad Sci USA. 2020 May 19;117(20):10616-20. doi: 10.1073/pnas.2007346117. PMID 32350142.
Cherumanalil JM, Thayyil J. Pharmacological treatments of covid-19– a review. Asian J Pharm Clin Res. 2020 Oct 7;13(10):16-22. doi: 10.22159/ajpcr.2020.v13i10.39055.
Li Y, Liu X, Guo L, Li J, Zhong D, Zhang Y, Clarke M, Jin R. Traditional Chinese herbal medicine for treating novel coronavirus (COVID-19) pneumonia: protocol for a systematic review and meta-analysis. Syst Rev. 2020 Apr 8;9(1):75. doi: 10.1186/s13643-020-01343-4, PMID 32268923.
Ministry of AYUSH, Ayurveda’s immunity boosting measures for self-care during COVID 19 crisis; 2020. Available from: https://www.ayush.gov.in/docs/123.pdf [Last accessed on 02 May 2020]
Yang J, Zheng Y, Gou X, Pu K, Chen Z, Guo Q, Ji R, Wang H, Wang Y, Zhou Y. Prevalence of comorbidities and its effects in patients infected with SARS-CoV-2: a systematic review and meta-analysis. Int J Infect Dis. 2020 May;94:91-5. doi: 10.1016/j.ijid.2020.03.017. PMID 32173574.
Bonam SR, Kaveri SV, Sakuntabhai A, Gilardin L, Bayry J. Adjunct immunotherapies for the management of severely Ill COVID-19 patients. Cell Rep Med. 2020;1(2):100016. doi: 10.1016/j.xcrm.2020.100016. PMID 32562483.
Cohen MM. Tulsi- Ocimum sanctum: A herb for all reasons. J Ayurveda Integr Med. 2014 Oct–Dec;5(4):251-9. doi: 10.4103/0975-9476.146554, PMID 25624701, PMCID PMC4296439.
Ghoke SS, Sood R, Kumar N, Pateriya AK, Bhatia S, Mishra A, Dixit R, Singh VK, Desai DN, Kulkarni DD, Dimri U, Singh VP. Evaluation of antiviral activity of Ocimumsanctum and Acacia arabica leaves extracts against H9N2 virus using embryonated chicken egg model. BMC Complement Altern Med. 2018 Jun 5;18(1):174. doi: 10.1186/s12906-018-2238-1, PMID 29866088.
Chen Y, Liu Q, Guo D. Emerging coronaviruses: genome structure, replication, and pathogenesis. J Med Virol. 2020 Apr;92(4):418-23. doi: 10.1002/jmv.25681. PMID 31967327.
Agrawal A, Jain NK, Kumar N, Kulkarni GT. Molecular docking study to identify a potential inhibitor of Covid-19 Main protease enzyme: an in silico approach. ChemRxiv; 2020.
Khaerunnisa S, Kurniawan H, Awaluddin R, Suhartati S, Soetjipto S. Potential inhibitor of COVID-19 Main protease (Mpro) from several medicinal plant compounds by molecular docking study. Preprints. 2020;1. doi: 10.20944/preprints202003.0226, PMID 2020030226.
RCSB. Protein data bank; 2020. Available from: https://www.rcsb.org/. [Last accessed on 03 Mar 2020]
Yang H, Bartlam M, Rao Z. Drug design targeting the main protease, the Achilles’ heel of coronaviruses. Curr Pharm Des. 2006;12(35):4573-90. doi: 10.2174/138161206779010369, PMID 17168763.
Shree P, Mishra P, Selvaraj C, Singh SK, Chaube R, Garg N, Tripathi YB. Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants- Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi)- a molecular docking study. J Biomol Struct Dyn. 2022;40(1):190-203. doi: 10.1080/07391102.2020.1810778. PMID 32851919.
How to Cite
Copyright (c) 2022 NEM KUMAR JAIN, ANURAG AGRAWAL, GIRIRAJ T. KULKARNI, MUKUL TAILANG
This work is licensed under a Creative Commons Attribution 4.0 International License.