Potential Inhibitors of SARS-CoV-2 from Neocarya macrophylla (Sabine) Prance ex F. White: Chemoinformatic and Molecular Modeling Studies for Three Key Targets
Amina Jega Yusuf, Musa Ismail Abdullahi, Aliyu Muhammad Musa, Hassan Abubakar, Abubakar Muhammad Amali, Asmau Hamza · Turkish Journal of Pharmaceutical Sciences · 2021
Objectives: (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: 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: 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: contains potential leads for SARS-CoV-2 inhibition and thus, should be studied further for development as therapeutic agents against COVID-19.