African Scientific Reports · 2022 · 11 citations · 0 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryMass Spectrometric AnalysisEnzyme InhibitionMedicinal Plant KnowledgeMedicinal PlantsMolecular DockingNatural Product Drug DiscoveryStructure-activity Relationship AnalysisComputational Structure-activity ModelingHerbal Drug DiscoveryIn Silico Toxicity PredictionInhibitor Binding AffinityLipinski's Rule Of FiveMolecular Docking AnalysisPharmacological ScreeningToxicity Of Medicinal Plants
The COVID-19 pandemic, caused by the SARS-CoV-2, has prompted international concern. The aim of this study is to identify SARS-CoV-2 nonstructural protein inhibitors-potentially bioactive phytocompounds from the traditional plant Psidium guajava. GC-MS analysis of P. guajava methanol leaves was investigated. In silico molecular docking, drug-likeness, toxicity, and prediction of the compounds’ substance activity spectra (PASS) were evaluated. GC-MS analysis identified thirty (30) phytocompounds. According to molecular docking, all the phytocompounds have strong binding energies. The phytocompound beta bisabolene gave the best binding affinity of -5.0 kcal/mole. The detected compounds were all in accordance with Lipinski’s Rule of Five (RO5). This showed that the identified P. guajava compounds would have lower attrition rates during clinical trials and thus have a better chance of being marketed. According to this research, a potential COVID-19 drug could be created using the newly identifiedphytocompounds of P. guajava.