Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study

Area of Science:

• Virology
• Medicinal Chemistry
• Computational Biology

Background:

• The emergence of 2019-nCoV (now known as SARS-CoV-2) in late 2019 led to a global pandemic.
• Severe acute respiratory syndrome associated with 2019-nCoV has caused significant mortality.
• There is an urgent need for effective treatments and antiviral drugs against 2019-nCoV.

Purpose of the Study:

• To identify potential phytochemical inhibitors targeting the main protease (Mpro) of 2019-nCoV.
• To evaluate the binding properties of medicinal plant compounds (ligands) against the viral Mpro.
• To assess the drug-likeness and inhibitory potential of selected phytochemicals.

Main Methods:

• Computational approaches, including molecular docking, were employed.
• Phytochemicals were screened as ligands against the 2019-nCoV Mpro.
• Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) and Density Functional Theory (DFT) analyses were performed.

Main Results:

• Several phytochemicals demonstrated promising binding affinities to the 2019-nCoV Mpro.
• ADMET and DFT analyses indicated the potential of these compounds as viable drug candidates.
• The study identified specific plant-derived molecules for further investigation as antiviral agents.

Conclusions:

• Computational screening successfully identified potential phytochemical inhibitors for 2019-nCoV Mpro.
• Selected phytochemicals warrant further research and development as therapeutic agents against SARS-CoV-2.
• This study contributes to the search for novel antiviral treatments for the ongoing pandemic.