Potential Inhibitors of SARS-CoV-2 from Neocarya macrophylla (Sabine) Prance ex F. White: Chemoinformatic and Molecular Modeling Studies for Three Key Targets

Objectives: The novel coronavirus disease-2019 (COVID-19) that emerged in China, is a highly transmittable and pathogenic viral infection caused by the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2); the disease has been declared by the World Health Organization as a Public Health Emergency of International Concern. The unavailability of approved therapeutic agents or vaccines is of great concern. This study performed molecular docking and absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis of some compounds isolated from Neocarya macrophylla (Sabine) Prance ex F. White (Chrysobalanaceae) against three targets of SARS-CoV-2 proteins (3C-like protease, spike protein, and papain-like protease). Materials and Methods: Phytoconstituents isolated from N. macrophylla were screened against key targets of SARS-CoV-2 using Auto Dock Vina, while the ADMET analysis was performed using swiss ADME and pkCSM ADMET descriptors algorithm protocols. Results: The in silico computational studies revealed that the compounds (catechin, catechin-3-rhamnoside, quercetin, and epicatechin) isolated from N. macrophylla can effectively bind with high affinity and lower energy values to the three target proteins of SARS-CoV-2. ADMET analysis was used to predict important pharmacokinetic properties of the compounds, such as aqueous solubility, blood-brain barrier, plasma protein binding, CYP2D6 binding, intestinal absorption, and hepatotoxicity. Conclusion: The findings of this study have shown that N. macrophylla contains potential leads for SARS-CoV-2 inhibition and thus, should be studied further for development as therapeutic agents against COVID-19.