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

A series of novel quinolone-based 4-(methoxymethyl)-1,2,3-triazole derivatives were synthesized, and their structures were characterized by 1H, 13C 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. [ABSTRACT FROM AUTHOR] Copyright of Journal of the Iranian Chemical Society is the property of Springer Nature and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)