In Silico Studies of Phytoconstituents from Piper longum and Ocimum sanctum as ACE2 and TMRSS2 Inhibitors: Strategies to Combat COVID-19

The recent pandemic due to the COVID-19 virus has caused a global catastrophe. ACE2 and TMPRSS2 are recognized as key targets for viral entry into the host cells. The pandemic has led to the utilization of many synthetic drugs; however, due to various side effects, there is still no effective drug a...

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Bibliographic Details
Published in:Applied biochemistry and biotechnology 2023-04, Vol.195 (4), p.2618-2635
Main Authors: Jindal, Divya, Rani, Vibha
Format: Article
Language:English
Subjects:
ACE2
Angiotensin-Converting Enzyme 2
Biochemistry
Biotechnology
Chemistry
Chemistry and Materials Science
Computer applications
Coronaviruses
COVID-19
Drugs
Herbal medicine
Molecular docking
Molecular Docking Simulation
Molecular interactions
Ocimum sanctum
Original
Original Article
Pandemics
Pharmacokinetics
Physicochemical properties
Piper
Piper longum
Proteins
RNA, Viral
Rosmarinic acid
SARS-CoV-2
Severe acute respiratory syndrome coronavirus 2
Side effects
Software
Viral diseases
Viruses
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Summary:The recent pandemic due to the COVID-19 virus has caused a global catastrophe. ACE2 and TMPRSS2 are recognized as key targets for viral entry into the host cells. The pandemic has led to the utilization of many synthetic drugs; however, due to various side effects, there is still no effective drug available against the virus. Several natural approaches have been devised, including herbal and ayurvedic medicines, that have proven to be effective against the COVID-19 virus. In the present study, the effect of phytocompounds of Piper longum and Ocimum sanctum on ACE2 and TRMPSS2 proteins has been studied. The in silico study is done using computational tools of networks of protein–protein interaction, molecular docking, and drug assessment in terms of physicochemical properties, drug-likeness, lipophilicity, water solubility, and pharmacokinetics. Out of selected phytoconstituents, vicenin 2, rosmarinic acid, and orientin were found to have the highest efficacy in terms of molecular interaction and drug-likeness properties against ACE2 and TMPRSS2 host receptor proteins. Our in silico study proposes the therapeutic potential of phytocompounds from Piper longum and Ocimum sanctum in modulating ACE2 and TMPRSS2 expression. Targeting ACE2 and TMPRSS2 against the SARS-CoV2 by phytomolecules can serve as a rational approach for designing future anti-COVID drugs.
ISSN:0273-2289
1559-0291
DOI:10.1007/s12010-022-03827-6