A Molecular Docking Study of Lopinavir towards SARS-COV-2 Target Protein

Abstract

COVID-19 was the trigger for the pandemic triggered by SARS-CoV-2. Potential treatments are being used to treat it but there is no specific drug for it. In order to get a particular drug, several drug design techniques are used, in which molecular docking plays a critical role in computer-assisted drug design. In this study, the Lopinavir (LV) molecular docking of the SARS-CoV-2 receptor binding spike proteins was tested. Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties were developed consistent with the expected ADMET parameters provided by Lipinski's rule using Datawarrior software version 5.2.1.

The Efficacy of Traditional Medicinal Plants in Modulating the Main Protease of SARS‐CoV‐2 and Cytokine Storm

“…Standard drug lopinavir has previously failed for ADMET parameters, therefore, it was not suitable for long-term Covid-19 patients treatment. [91] Although nelfinavir has the highest docking value among the standard drugs discussed in this review, there was a violation within the ADMET parameters of nelfinavir that led to possible toxicity in human subject. [92,93] On the contrary, phytochemicals extracted from traditional medicinal plants such as glycyrrhizin scored better in ADMET than glabridin and liquiritigenin.…”

Conformational-specific self-assembled peptides as dual-mode, multi-target inhibitors and detectors for different amyloid proteins

“…From a structural viewpoint, this work provides a new conceptual strategy for the rational design of conformational-specific, sequence-independent peptides, capable of expanding its binding/detecting functions to different molecular-recognition applications of targeted drug therapy, biomarker detection, and disease diagnostics (e.g. cancers, COVID-19 39,40 ). Based on the specific b-structure-rich feature of amyloids, current sensing probes are mostly proteinbased molecules (e.g., antibody, enzyme, protein receptor) or chemical-based molecules (e.g., fluorescents, nanoparticles) with a single-target function for solely detecting specific amyloid fibrils.…”

Synthesis, Crystal Structure, Hirshfeld Surface and Docking Studies of 2‐(methacryloyloxy)ethyl‐6‐amino‐5‐cyano‐2‐methyl‐4‐(thiophen‐2‐yl)‐4H‐pyran‐3‐carboxylate

“…This has been found to be good agreement with earlier studies on COVID-19 Mpro docking analysis. [45][46][47][48][49][50] Also, it has been noted that the van der Waals forces play a significant role in the ligand-protein interaction as shown from the 2D docked pose of protein-ligand interactions (ACMPÀ 6LU7). This should be due to the presence of lone electrons on the hetero atoms.…”