QSAR and docking studies of urea derivatives as antitubercular agents.

      Аннотация: The increase in human survival is mainly due to drugs and to those who discovered them. Just as in all fields of science, the history of pharmaceuticals is also known for the ideas, knowledge and available tools that have advanced our knowledge. Mycobacterium tuberculosis is a bacterial pathogen and become a global threat due to the emergence of resistant mycobacterium strains resulting in multiple drug resistance (MDR-TB), extensive drug resistance (XDR-TB) as well as total drug resistant (TDR-TB). Computer Aided Drug Design aims to increase the speed and efficiency in the drug discovery process and help to make the drug design process more rational. QSAR regression models establish a linear relationship between a set of molecular descriptors of chemicals and biological activity. Pharmacophore mapping deals with the spatial arrangement of functional groups essential for biological activity. Docking is used to establish drug-receptor interaction required to elicit the biological response. Urea derivatives has been analyzed by CADD to develop potent antitubercular drugs

Ключевые слова: 3D-QSAR, Antitubercular agents, Molecular Docking, Pharmacophore mapping