Exploring Phytochemicals of Ficus religiosa against Corona Virus Protein using Molecular Modeling Techniques

Authors

  • Shrikanth . Student, Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi, Karnataka, India
  • Uday M. Muddapur Professor, Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi, Karnataka, India
  • Shrinivas L. Vasanad Student, Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi, Karnataka, India
  • Sindhu Mathapati Student, Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi, Karnataka, India
  • Vaishnavi Biradar Student, Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi, Karnataka, India
  • Priya Swaminathan Professor, Department of Biotechnology, SRMIST, Kattankulathur, Tamil nadu, India
  • V.G. Shanmuga Priya Professor, Department of Biotechnology, SRMIST, Kattankulathur, Tamil nadu, India

Keywords:

SARS-CoV-2, Docking, 3CLpro, Ficus religiosa, pharmacokinetics

Abstract

The current worst pandemic situation is brought about by novel Severe acute respiratory syndrome coronavirus 2 causing Covid-19 disease. The world fights against it with vaccines, self-sanitation techniques and drugs like ribavirin, beta-interferon and remdesivir which has not solved the problem to the desired extent. With technical and scientific developments in molecular biology field, though the genome and proteome of the organism is explored, potent drugs against it is still not found for the past one and half years. Many studies are being carried out to identify efficient anti-viral drugs against it. This present study is undertaken to explore phytochemicals of Ficus religiosa an Indian Medicinal plant to identify lead molecules against 3Chymotrypsin‐like protease (3CLpro), a known target in this organism. 24 phytochemicals of Ficus religiosa are screened against 3CLpro by molecular docking analysis using PyRx tool and the top 15 compounds were considered based on their binding affinity. The interacting residues of the target with these compounds were analyzed and the top six compounds were selected. Finally, based on the pharmacokinetics study and toxicity profile analysis done to predict the drug-likeliness of the six phytochemicals, Kaempeferol, Quercetin and Sitosterol Glucoside were identified as potent inhibitors against 3CLpro. These molecules can be considered as leads in the development of therapeutics against this deadly virus.

References

Kumar D, Chauhan G, Kalra S, Kumar B, Gill M. A perspective on potential target proteins of COVID-19: Comparison with SARS-CoV for designing new small molecules. Bioorganic Chemistry 2020 ;104:104326.

Ahmad S, Zahiruddin S, Parveen B, Basist P, Parveen A, Gaurav et al. Indian Medicinal Plants and Formulations and Their Potential Against COVID-19–Preclinical and Clinical Research. Frontiers in Pharmacology. 2021 ;11.

Chandrasekar S, Bhanumathy M, Pawar A, Somasundaram T. Phytopharmacology of Ficus religiosa. Pharmacognosy Reviews. 2010 ;4(8):195.

Satish kumar V, Ramesh S. Pharmacognostic, Phytochemical And Biological Activity Studies Of ‘Ficus religiosa'. PharmaTutor.2021.

Chhetri A, Chettri S, Rai P, Mishra D, Sinha B, Brahman D. Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7). Journal of Molecular Structure. 2021 ;1225:129230.

Berry M, Fielding B, Gamieldien J. Potential Broad Spectrum Inhibitors of the Coronavirus 3CLpro: A Virtual Screening and Structure-Based Drug Design Study. Viruses 2015 ;7(12):6642-6660.

Jin Z, Du X, Xu Y, Deng Y, Liu M, Zhao Y et al. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors. Nature. 2020 ;582(7811):289-293.

Gupta C, Singh S. Taxonomy, phytochemical composition and pharmacological prospectus of Ficus religiosa linn. (Moraceae)- A review. The Journal of Phytopharmacology. 2012; 1(1):4-9.

Devanesan E, Vijaya Anand A, Kumar P, Vinayagamoorthy P, Basavaraju P. Phytochemistry and Pharmacology of Ficus religiosa. Systematic Reviews in Pharmacy. 2018 ; 9(1):45-48.

Mohanraj K, Karthikeyan B, Vivek-Ananth R, Chand R, Aparna S, Mangalapandi P et al. IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics. Scientific Reports. 2018 ;8(1).

O'Boyle N, Banck M, James C, Morley C, Vandermeersch T, Hutchison G. Open Babel: An open chemical toolbox. Journal of Cheminformatics. 2011 ; 3(1).

Laskowski R, Jabłońska J, Pravda L, Vařeková R, Thornton J. PDBsum: Structural summaries of PDB entries. Protein Science. 2017 ;27(1):129-134.

Pires D, Blundell T, Ascher D. pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. Journal of Medicinal Chemistry. 2015; 58(9):4066-4072.

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Published

2021-09-20

Issue

Vol. 8 No. 2 (2021)

Section

Research Article

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