A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

Despite treatments and vaccinations, it remains difficult to develop naturally occurring COVID-19 inhibitors. Here, our main objective is to find potential lead compounds from the retrieved alkaloids with antiviral and other biological properties that selectively target the main SARS-CoV-2 protease...

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Bibliographic Details
Main Authors: Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther
Format: Article
Language:English
Published: Wiley 2023-01-01
Series:Biochemistry Research International
Online Access:http://dx.doi.org/10.1155/2023/9975275
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