Impact of Geometric Parameters, Charge, and Lipophilicity on Bioactivity of Armed Quinoxaline, Benzothiaole, and Benzothiazine: Pom Analyses of Antibacterial and Antifungal Activity

Abstract

<div><p></p><p>A series of four different armed heterocyclic candidates; 1-(2-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)acetone (<b>2</b>), 1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethanone (<b>3</b>), 2-[(2-aminophenyl)dithio]aniline (<b>4</b>), and 3-hydroxy-3-methyl-4-(3-methyl-2-quinoxalinyl)-2-butanone (<b>5</b>) have been prepared and their microbial activities were evaluated. A correlation of the structure and activities relationships of these compounds with respect to molecular modeling, Lipinski Rule of Five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.</p></div