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In silico Screening of Chemical Constituents in Rasam as a Beneficial Supplementary Treatment for Novel Coronavirus


Affiliations
1 Department of Pharmacognosy and Phytochemistry, Parul Institute of Pharmacy and Research, Parul University, Vadodara, Gujarat – 391760, India
2 Department of Pharmaceutical Chemistry, J.S.S. College of Pharmacy, Udhagamandalam, Tamil Nadu – 643001, India
3 Dr. APJ Abdul Kalam Research Laboratory, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu – 603203, India
 

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.

Keywords

Functional Food, IL-6 Inhibitor, SARS-CoV-2, Sinigrin, Tartaric Acid.
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  • In silico Screening of Chemical Constituents in Rasam as a Beneficial Supplementary Treatment for Novel Coronavirus

Abstract Views: 259  |  PDF Views: 172

Authors

M. K. Mohan Maruga Raja
Department of Pharmacognosy and Phytochemistry, Parul Institute of Pharmacy and Research, Parul University, Vadodara, Gujarat – 391760, India
Jubie Selvaraj
Department of Pharmaceutical Chemistry, J.S.S. College of Pharmacy, Udhagamandalam, Tamil Nadu – 643001, India
S. S. Pottabathula
Department of Pharmaceutical Chemistry, J.S.S. College of Pharmacy, Udhagamandalam, Tamil Nadu – 643001, India
G. V. Anjana
Dr. APJ Abdul Kalam Research Laboratory, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu – 603203, India
M. K. Kathiravan
Dr. APJ Abdul Kalam Research Laboratory, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu – 603203, India

Abstract


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.

Keywords


Functional Food, IL-6 Inhibitor, SARS-CoV-2, Sinigrin, Tartaric Acid.

References





DOI: https://doi.org/10.18311/jnr%2F2021%2F28191