Synthesis, in silico study (DFT, ADMET) and crystal structure of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2

Abstract

A new series of sulfamoyloxyoxazolidinone (SOO) derivatives have been synthesized and characterized by single-crystal X-ray diffraction, NMR, IR, MS and EA. Chemical reactivity and geometrical characteristics of the target compounds were investigated using DFT method. The possible binding mode between SOO and Main protease (Mpro) of SARS-CoV-2 and their reactivity were studied using molecular docking simulation. Single crystal X-ray diffraction showed that SOO crystallizes in a monoclinic system with P 2 1 space group. The binding energy of the SARS-CoV-2/Mpro-SOO complex and the calculated inhibition constant using docking simulation showed that the active SOO molecule has the ability to inhibit SARS-CoV2. We studied the prediction of absorption, distribution, properties of metabolism, excretion and toxicity (ADMET) of the synthesized molecules.

Novel pseudonucleosides and sulfamoyl-oxazolidinone β - D -glucosamine derivative as anti-COVID-19: design, synthesis, and in silico study

“…The optimum ADMET properties are standard descriptors for pharmaceutical characterization in drug selection, and their identification of compatibility for human administration (Bouzina et al, 2022;Wang et al, 2015). Parameters such as GI absorption, BBB permeability, Bioavailability Score, TPSA ( A), and Log Kp (skin permeation) are predicted using SwissADME tools.…”