Molecular docking studies on COVID-19 and antibacterial evaluation of newly synthesized 4-(methoxymethyl)-1,2,3-triazolean analogues derived from (E)-1-phenyl-3-(2-(piperidin-1-yl)quinolin-3-yl) prop-2-en-1-one

Abstract

A series of novel quinolone-based 4-(methoxymethyl)-1,2,3-triazole derivatives were synthesized, and their structures were characterized by 1 H, 13 C NMR and mass spectroscopy. The compounds (IXa- l ) were screened in vitro antibacterial activity against five gram-positive and five gram-negative bacterial strains, viz. M. Tuberculosis , M. Luteus , MRSA , B. Subtilis , B. Cereus , P. Aerginosa , K. Pneumonia , E. Coli , P. Vulgaris and S. Typhi, used and compared with standard gentamycin. The combination of the pharmacologically active moieties in a single scaffold results in their synergistic effect and high antimicrobial activity against several bacterial strains. COVID-19 has spread rapidly around the globe since its first identification in Wuhan, China, in December 2019. Coronavirus Disease 2019 (COVID‐19 Mpro) has become a major health problem causing severe acute respiratory illness in humans. The causative virus is called severe acute respiratory syndrome coronavirus 2, and the World Health Organization named the new epidemic disease Coronavirus Disease (COVID-19). Also, docking studies demonstrated that all derivatives exhibit a good theoretical affinity with Autodock 4.2 software score in between − 9.89 and − 13.4 kCal/mol against the main protease of COVID‐19 Mpro that caused worldwide epidemics. We believe that newly synthesized quinolone-based 4-(methoxymethyl)-1,2,3-triazole derivatives can guide many future studies in organic synthesis, medicine and pharmaceutical applications.

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.…”

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).…”

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

“…For 6LU7 (Fig. 3) the grid box was set up with 60 : 60 : 60 Å and coordinates -11.824, 14.735, and 74.152 were assigned [17]. Docking scores of the ligands were ranging from -9.37 to -11.63 kcal/mol.…”