Molecular docking of compounds from Clinacanthus nutans extract detected by GC-MS analysis with the SARS-CoV-2 main protease and ACE2 protein

• Published in: Natural product research Vol. 36; no. 11; pp. 2848 - 2852
• Main Authors: Ismail, Noor Zafirah, Adebayo, Ismail Abiola, Mohamad Zain, Nur Nadhirah, Arsad, Hasni
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis Ltd 01.06.2022
• Subjects: Acanthaceae - chemistry; ACE2; Angiotensin; Angiotensin-Converting Enzyme 2; Antiviral Agents - pharmacology; Clinacanthus nutans; Coronavirus 3C Proteases; Coronaviruses; COVID-19 - drug therapy; Gas chromatography; Gas Chromatography-Mass Spectrometry; Mass spectrometry; Mass spectroscopy; Molecular docking; Molecular Docking Simulation; Peptidyl-dipeptidase A; Plant Extracts - pharmacology; Protease; Proteinase; Proteins; SARS-CoV-2; Severe acute respiratory syndrome; Severe acute respiratory syndrome coronavirus 2; Viral diseases; angiotensin-converting enzyme 2; molecular docking; severe acute respiratory syndrome coronavirus 2; Clinacanthus nutans
• ISSN: 1478-6419; 1478-6427
• DOI: 10.1080/14786419.2021.1919104

has been reported to have many medicinal properties and it is traditionally used in treating viral lesions. This study aims to determine the molecular docking of compounds detected by Gas Chromatography-Mass Spectrometry (GC-MS) with the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2 main protease) protein and its host receptor angiotensin-converting enzyme 2 (ACE2) protein using the AutoDock 4.2 tool. The drug-likeness and molecular docking analyses showed that fourteen compounds of satisfied the Lipinski's rule of five and they exhibited good inhibitory effects against the SARS-Cov-2 main protease and ACE2 proteins. In addition, the glyceryl 2-linolenate compound was found to have the most potent binding affinities with both proteins. The results provide useful insights into the molecular inhibitory interactions of compounds detected by GC-MS analysis with the targeted SARS-CoV-2 main protease and ACE2 protein.