Exploring Bioactive Compounds of Rauvolfia tetraphylla L. (RT) for 3CLprotease of SARS-CoV2: GC-MS Analysis and...

Area of Science:

• Phytochemistry
• Computational Chemistry
• Pharmacology

Background:

• Rauvolfia tetraphylla L. is a traditional medicinal plant with known antimicrobial properties.
• Growing interest in bioactive phytochemicals from medicinal plants for therapeutic applications.
• Previous research highlighted antimicrobial activity, but antiviral potential remained unexplored.

Purpose of the Study:

• To investigate the in silico antiviral properties of Rauvolfia tetraphylla L. leaf extracts against SARS-CoV-2.
• To identify and evaluate phytochemical compounds for their potential as antiviral agents.
• To assess the phytochemical, antioxidant, and cytotoxicity profiles of the plant's leaf extracts.

Main Methods:

• Gas Chromatography-Mass Spectrometry (GC-MS) for phytochemical identification.
• In silico analysis including molecular docking and pharmacokinetic (ADMET) predictions.
• Evaluation of antioxidant and cytotoxicity properties of leaf extracts.

Main Results:

• Twenty phytochemical compounds were identified; 8 passed ADMET and mutagenicity tests.
• Docking studies against SARS-CoV-2 3CLpro protein (PDB ID: 7DPV) identified three promising compounds.
• (E,E,E,E,E,E)-()-2,6,10,15,19,23-hexamethyltetracosa-1,6,10,14,18,22-hexaen-3-ol, α-Tocospiro A, and α-Tocopherol showed significant binding.

Conclusions:

• Rauvolfia tetraphylla L. leaf extracts contain phytochemicals with potential antiviral efficacy against SARS-CoV-2.
• The identified compounds demonstrate promise as lead candidates for developing novel antiviral therapies.
• Further research is warranted to explore the therapeutic potential of these phytochemicals in future drug development.