Insights into structures of imidazo oxazines as potent polyketide synthase XIII inhibitors using molecular modeling techniques

Tuberculosis, a major global health concern, and its drug development toward the disease are too devastating to meet the clinical demands. The present work emphasizes a detailed QSAR study using QSARINS which developed descriptors favoring an excellent model equation. The best model equation generated has four variables namely AlogP, ATSc4, mindssC, and MDEC23 with statistical values R-2 = 0.7406, LOF = 0.1858, CCCtr = 0.8510, Q(2)LOO = 0.6569, Q(2)LMO = 0.6286, CCCcv = 0.8037, R-ext(2) = 0.8600, and CCCext = 0.9252. The developed QSAR model justifies that the key structural fragments highly correlate with activity. Docking the designed compounds with PKS XIII, a novel target catalyzes the formation of mycolic acids and its results distinctly improve expected antitubercular activity showing all probable interactions. Compounds were further screened for ADME analysis and toxicity.