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Related Experiment Video

Updated: Aug 2, 2025

Analysis of Group IV Viral SSHHPS Using In Vitro and In Silico Methods

Analysis of Group IV Viral SSHHPS Using In Vitro and In Silico Methods

Published on: December 21, 2019

An In silico Investigation to Identify Promising Inhibitors for SARS-CoV-2 M^pro Target.

V Alagarsamy¹, P Shyam Sundar¹, B Narendhar¹

¹Medicinal Chemistry Research Laboratory, MNR College of Pharmacy, Sangareddy, 502 294, Gr. Hyderabad, India.

Medicinal Chemistry (Shariqah (United Arab Emirates))

|April 18, 2023

Summary

This summary is machine-generated.

Computational screening of Ayurvedic phytochemicals identified sennoside-B and isotrilobine as promising candidates against SARS-CoV-2 Mpro. These molecules show high binding affinity, suggesting potential for novel COVID-19 drug development.

Keywords:

ADMET COVID-19 MD simulation SARS-CoV-2 medicinal plants molecular docking

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Area of Science:

Computational drug discovery
Medicinal chemistry
Virology

Background:

Limited small molecule drugs available for SARS-CoV-2.
Conventional drug development is time-consuming and costly, unsuitable for pandemics.
Need for rapid identification of effective antiviral agents.

Purpose of the Study:

To computationally screen phytochemicals from Ayurvedic medicinal plants.
To identify compounds targeting the SARS-CoV-2 main protease (Mpro).
To discover promising small molecules for COVID-19 treatment.

Main Methods:

Phytochemical data sourced from RCSB PDB and PubChem.
Molecular docking simulations performed against SARS-CoV-2 Mpro (PDB ID: 6LU7).
Analysis of molecular interactions, binding energies, and ADMET properties.

Main Results:

Identified 21 molecules with higher binding affinity than the reference standard.
Sennoside-B (-9.5 kcal/mol) and isotrilobine (-9.4 kcal/mol) showed the strongest binding.
13 phytochemicals demonstrated superior affinity to SARS-CoV-2 Mpro compared to Molnupiravir.

Conclusions:

Sennoside-B and isotrilobine are predicted as highly promising lead compounds.
Molecular dynamics simulations and ADMET predictions support their potential.
These compounds offer a basis for developing novel SARS-CoV-2 inhibitors.