Synthesis, Characterization and Biological Evaluation of Substituted Pyridine Based Benzo-thiazol Derivatives: In Silico Calculations and ADME Prediction

Abstract

In this study, a series of new condensation products L1–L5 have been synthesized from substituted pyridinecarbaldehydes and 2-aminobenzothiazole and characterized by FTIR, UV-Visible, 1H NMR spectroscopy and ESI-MS analysis. Additionally, compound L1 was structurally characterized through single-crystal X-ray diffraction study exhibiting four crystallographically independent molecules in the asymmetric unit. All the synthesized compounds exhibited antibacterial activity against Gram-negative and Gram-positive bacteria as well as against Candida albicans ATCC 60193 and Candida tropicalis ATCC 13803. All the compounds were optimized by using DFT-D method. Total energy values for compounds were calculated then, the reactivity descriptors were theoretically proven by computing the HOMO and LUMO energies. The prediction of ADME properties indicated that all of the compounds exhibit good drug-likeness and pharmacokinetic properties.