Some Novel [6-(Isoxazol-5-ylmethoxy)-3-methylbenzofuran-2-yl]phenylmethanone Derivatives, Their Antimicrobial Activity, and Molecular Docking Studies on COVID-19

Abstract

A novel series of benzofuran-isoxazole hybrid heterocyclic unit has been synthesized and their structures characterized by 1 H and 13 C NMR, and mass spectral data. The synthesized products have been evaluated for their in vitro antibacterial and antifungal activity using Gentamycin sulphate and Nystatin as standard drugs, respectively. Four synthesized products have been determined as highly active against all tested bacterial and fungal strains. Structure–antimicrobial activity relationship has been supported by docking studies of the active compounds against glucosamine-6-phosphate synthase and aspartic proteinase. According to the docking studies, all derivatives exhibit good theoretical affinity with Autodock 4.2 software score in the range of –9.37 and –11.63 kcal/mol against the main protease of COVID-19.

New 2‐Phenylquinoline‐Based Bis‐Methoxymethyl‐1,2,3‐Triazoles as Potential Antimicrobial Agents: Synthesis and Molecular Docking Studies against COVID‐19

“…To study the interactions between newly synthesized ligand molecules and target proteins, the crystal structure of COVID-19 main protease in complex with an inhibitor N3 [44][45][46] (PDB ID: 6LU7) (M pro ) was downloaded from Protein Data Bank (www.rcsb.org). Initially, receptor molecules were prepared by using Biovia discovery studio, water molecules and existing ligand in active pocket were removed and saved the PDB file.…”

Advances in Synthetic Strategies and Medicinal Importance of Benzofurans: A Review

“…These derivatives were also docked with COVID‐19 Main Protease which showed appealing results. These hybrids can be further studied and evaluated as possible COVID‐19 therapeutic agents [78] …”

Synthesis of 1,2,3‐Triazole‐Containing 2,3‐Dihydrofuran Derivatives, Evaluation of Anticancer Activity and Molecular Docking Studies

“…Prevailing pandemic conditions attracted our attention towards the discovery of lead compounds for corona treatment and hence we have performed in-silico screening by choosing COVID-19 main protease (Mpro) (PDB ID: 6LU7) [40] the target. [41,42] Mpro is a key enzyme of coronaviruses and has a pivotal role in mediating viral replication and transcription, making it an attractive drug target for SARS-CoV-2. [43,44] Docking simulations were performed with all the newly synthesized compounds 7 (a-p) into the active site pocket of M pro (6LU7).…”