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In silico Screening of Chemical Constituents in Rasam as a Beneficial Supplementary Treatment for Novel Coronavirus
Context: The novel coronavirus named as COVID-19 (SARS-CoV-2) from its origin in Hubei spread across the continent in a short period of six months’ time. Till date there is no drug to cure the novel corona virus SARS-CoV-2. Earlier studies on SARS-CoV-1 suggests that interleukin 6 (IL-6) and Interleukin 8 (IL-8) were in the higher levels indicating the key role of IL. Aim: Molecular simulation studies were carried out on the selected 24 chemical constituents present in rasam against IL-6 to identify the key interaction between the amino acid residues and their chemical structure. Materials and Methods: A library of 24 chemical constituents was sketched using Chem Sketch programming 8.0. The 3D structures of ligands were retrieved in mol format in Maestro v 11.3 and the ligands were optimized utilizing ligprep (4.3) module (Schrödinger 2018-1). Results: One of the chemical constituents sinigrin a glucosinolate emerged as top scorer with a GLIDE score of -6.333. It was apparent from the examination, that the Van der Waals (ΔG bindvdW) and coulomb energy interactions were major great contributors. The structural diversity of sinigrin from the rest of other chemical constituents in rasam led to significantly better interaction with amino acid residues. Conclusion: The study identifies sinigrin, as one of the active constituents in rasam possessing good binding affinity against IL-6 which can be used as a dietary supplement and can be used as a control measure to fight against Covid-19.
Functional Food, IL-6 Inhibitor, SARS-CoV-2, Sinigrin, Tartaric Acid.
- Kathiravan MK, Radhakrishnan S, Namasivayam V, Palaniappan S. An overview of spike surface glycoprotein in severe acute respiratory syndromecorona virus. Front Mol Biosci. 2021. https://doi.org/10.3389/fmolb.2021.637550. PMid:33898518. PMCid:PMC8058706
- Tanaka T, Narazaki M, Kishimoto T. IL-6 in inflammation, immunity, and disease. Cold Spring Harb Perspect Biol. 2014; 6(10). https://doi.org/10.1101/cshperspect.a016295. PMid:25190079 PMCid:PMC4176007
- Hunter CA, Jones SA. IL-6 as a keystone cytokine in health and disease. Nat Immunol. 2015; 16(5):448–57. https://doi.org/10.1038/ni.3153. PMid:25898198
- Jones SA, Scheller J, Rose-John S. Therapeutic strategies for the clinical blockade of IL-6/gp130 signaling. J Clin Invest. 2011; 121(9):3375–83. https://doi.org/10.1172/JCI57158.PMid:21881215 PMCid:PMC3163962
- Kontzias A, Kotlyar A, Laurence A, Changelian P, O'Shea JJ. Jakinibs: A new class of kinase inhibitors in cancer and autoimmune disease. Curr Opin Pharmacol. 2012; 12(4):464–70. https://doi.org/10.1016/j.coph.2012.06.008. PMid:22819198. PMCid:PMC3419278
- Magro G. SARS-CoV-2 and COVID-19: Is interleukin-6 (IL-6) the 'culprit lesion' of ARDS onset? What is there besides Tocilizumab? SGP130Fc. Cytokine X. 2020; 2(2):100029. https://doi.org/10.1016/j.cytox.2020.100029. PMid:32421092. PMCid:PMC7224649
- Wang WK, Chen SY, Liu IJ, Kao CL, Chen HL, Chiang BL, et al. severe acute respiratory syndrome research group of the National Taiwan University College of Medicine/NTU Hospital. Temporal relationship of viral load, ribavirin, interleukin (IL)- 6, IL-8, and clinical progression in patients with severe acute respiratory syndrome. Clin Infect Dis. 2004; 39(7):1071–5. https://doi.org/10.1086/423808. PMid:15472864.PMCid:PMC7107918
- Chen X, Zhao B, Qu Y, Chen Y, Xiong J, Feng Y, et al. Detectable serum severe acute respiratory syndrome corona virus 2 Viral Load (RNAemia) is closely correlated with drastically elevated interleukin 6 level in Critically Ill patients with corona virus disease 2019. Clin Infect Dis 2020; 71(8):1937-42. https://doi.org/10.1093/cid/ciaa449. PMid:32301997. PMCid:PMC7184354
- Chen W, Lan Y, Yuan X, Deng X, Li Y, Cai X, et al. Detectable 2019-nCoV viral RNA in blood is a strong indicator for the further clinical severity. Emerg Microbes Infect. 2020; 9(1):469–73. https://doi.org/10.1080/22221751.2020.1732837. PMid:32102625. PMCid:PMC7054964
- Devarajan A, Mohanmarugaraja MK. A comprehensive review on rasam: A South Indian traditional functional food. Pharmacogn Rev. 2017; 11(22):73–82. https://doi.org/10.4103/phrev.phrev_13_17. PMid: 28989243. PMCid:PMC5628526
- Bolla K, Santhi KV, Afnan KS, Krishnaveni P, Kusuma M. Effect of diet counseling on type 2 diabetes mellitus. Int J Sci Technol Res. 2015; 4:112–8.
- Rani VE, Paulraj S. Impact of dietary intervention with a functional food supplement to combat anemia– The blood iron metabolic disorder among the coffee plantation labourers. Funct Food Health Dis. 2013;3:21–36. https://doi.org/10.31989/ffhd. v3i1.66
- Rajan S, Baburaj DS, Sethuraman M, Parimala S. Stem and stem bark used medicinally by the tribals Irulas and Paniyas of Nilgiri district, Tamil Nadu. J Nat Rem. 2001;1:49–54.
- Rao PD, Babu MS, Rao VL. Persistent traditional practices among the tribals of north coastal Andhra Pradesh. Stud Tribes Tribals. 2006; 4:53–6. https://doi.org/10.1080/0972639X.2006.11886537
- Nithya TG, Dahineeswari V, Chowdhury SR, Sivakumar S. Antibacterial activity of Thaaleesaadhi chooranam against human pathogens. Int J Drug Discov Herb Res. 2011; 1:224–30.
- Swapna B. An ethnobotanical survey of plants used by Yanadi tribe of Kavali, Nellore district, Andhra Pradesh, India. J Sci Innov Res. 2015;4:22–6.
- Nayak AK, Shalini. Chickenpox customs, beliefs and traditional practices in Udupi district: A case study. Nitte Univ J Health Sci. 2013;3:102–4. https://doi.
- Devarajan A, Mohanmarugaraja MK. A comprehensive review on rasam: A South Indian traditional functional food. Pharmacognosy Reviews. 2017; 11(22):73–82. https://doi.org/10.4103/phrev.phrev_13_17. PMid:28989243. PMCid:PMC5628526
- Devarajan A, Mohanmarugaraja MK. Standardization and chemical analysis of rasam: A South Indian traditional functional food. Pharmacognosy Journal. 2017;9(5):587–93. https://doi.org/10.5530/ pj.2017.5.93
- Devarajan A, Mohanmarugaraja MK. Anti-microbial studies on rasam: A south Indian traditional functional food. World J Pharm Res. 2017; 6(5):766– 74. https://doi.org/10.20959/wjpr20175-8330
- Devarajan A, Mohanmarugaraja MK. Anti-platelet aggregation study on rasam: A south Indian traditional functional food. Indo Am J Pharm Res. 2017; 7(4):8134–9.
- Devarajan A, Mohanmarugaraja MK. Marker based analytical studies on rasam: A south Indian traditional functional food. World J Pharm Res. 2017; 6(8):2054–65. https://doi.org/10.20959/wjpr20178- 9181
- Devarajan A, Mohanmarugaraja MK. Identification and analysis of chemical constituents of rasam by gas chromatography-mass spectrometry (GC-MS). Res J Pharm Technol. 2017; 10(12):4183–7. https://doi.org/10.5958/0974-360X.2017.00763.6
- Devarajan A, Mohanmarugaraja MK. Cytotoxic, antimitotic, and antiproliferation studies on rasam: A south Indian traditional functional food. Pharmacogn Mag. 2017; 13(Suppl 3):S452–7. https://doi.org/10. 4103/pm.pm_138_17. PMid:29142398.PMCid:PMC 5669081
- Mohanmarugaraja MK, Devarajan A, Kathiravan MK. Rasam (south Indian Spice Soup) - attenuates the mammary tumor induction magnitude of 7,12-dimethylbenz[a] anthracene in sprague-dawley rats. Pharmacogn Mag. 2020; 16, Suppl S2:467–73. https://doi.org/10.4103/pm.pm_150_20
- Sharma A, Mohanmarugaraja MK, Manne R. Evaluation of physicochemical properties and chemical constituents of rasam, a traditional south Indian Soup. J Pharm Res Int. 2021; 33(17):18–25. https://doi.org/10.9734/jpri/2021/v33i1731302
- Maurya VK, Kumar S, Prasad AK, Bhatt MLB, Saxena SK. Structure-based drug designing for potential antiviral activity of selected natural products from ayurveda against SARS-CoV-2 spike glycoprotein and its cellular receptor. Virus disease. 2020; 31(2):179–93. https://doi.org/10.1007/s13337-020- 00598-8. PMid:32656311.PMCid:PMC7245990
- Pandey P, Rane JS, Chatterjee A, Kumar A, Khan R, Prakash A, et al. Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: An in-silico study for drug development. J Biomol Struct Dyn. 2020; 22:1–11. https://doi.org/10.1080/07391102.2020.1796811. PMid:32698689.PMCid:PMC7441770
- Babu A, Indiraleka M, Mohanmarugaraja MK, Premnath D. Common medicinal plants and their role against COVID-19 for protection and treatment. J Nat Remedies. 2021; 21(2):99–107. https://doi.org/10.18311/jnr/2021/26653
- Srimathi R, Mohanmarugaraja MK, Kathiravan MK. In silico screening of traditional herbal medicine derived chemical constituents for possible potential inhibition against SARS-CoV-2. J Nat Remedies. 2020; 20(2):79–88. https://doi.org/10.18311/jnr/2020/25278
- Kiran G, Karthik L, Devi MSS, Sathiyarajeswaran P, Kanakavalli K, Kumar KM, Ramesh Kumar D. In Silico computational screening of Kabasura Kudineer - Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein. J Ayurveda Integr Med. 2020. https://doi.org/10.1016/j.jaim.2020.05.009. PM id:32527713. PMCid:PMC7247487
- Sinha SK, Shakya A, Prasad SK, Singh S, Gurav NS, Prasad RS, et al. An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets. J Biomol Struct Dyn. 2020.p. 1–12. https://doi.org/10.1080/07391102.2020.1762741. PMCid:PMC7232888
- Prasanth DSNBK, Murahari M, Chandramohan V, Panda SP, Atmakuri LR, Guntupalli C. In silico identification of potential inhibitors from Cinnamon against main protease and spike glycoprotein of SARS CoV-2. J Biomol Struct Dyn. 2020.p. 1–15. https://doi.org/10.1080/07391102.2020.1779129. PMid:32567989.PMCid:PMC7332870
- Ayush.gov.in [homepage on the Internet]. New Delhi: Ministry of AYUSH, Government of India; c2020-21 [cited 2021 April 26]. Available from: https://www.ayush.gov.in/docs/siddha-guidelines.pdf.
- Reddy MBR, Krishnasamy SK, Kathiravan MK. Identification of novel scaffold using ligand and structure-based approach targeting shikimate kinase. Bioorg Chem. 2020; 102pp. https://doi.org/10.1016/j.bioorg.2020.104083. PMid:32745735
- Priya D, Kathiravan MK. Molecular insights into benzene sulphonamide substituted diarylpyrazoles as cyclooxygenase-2 inhibitor and its structural modifications. J Biomol Struct Dyn. 2020. p. 1–12. https://doi.org/10.1080/07391102.2020.1785329. PMid:32602808
- Lin CW, Tsai FJ, Tsai CH, Lai CC, Wan L, Ho TY, et al. Anti-SARS coronavirus 3C-like protease effects of Isatis indigotica ischolar_main and plant-derived phenolic compounds. Antiviral Res. 2005; 68(1):36–42. https://doi.org/10.1016/j.antiviral.2005.07.002. PMid:16115693.PMCid:PMC7114321
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