DFT based QSAR/QSPR models in the development of novel anti-tuberculosis drugs targeting Mycobacterium tuberculosis.
Tuberculosis caused by Mycobacterium tuberculosis is an infectious bacterial disease which is a leading cause of mortality affecting more than 9 million people worldwide. The current standard regimens that are available for the treatment of TB are severely hampered due to the occurrence of multidrug-resistant (MDR-TB) and extensively drug-resistant (XDR-TB) strains of Mycobacterium tuberculosis. In the past few years, a huge and constantly expanding effort has been developed to understand the chemical-biological interaction of many new anti-tubercular drugs and their targets in mathematical terms. Here, we have elected to review only those studies concerning 2D and 3D QSAR models that contain different DFT based descriptors as their parameters.
Sanchaita
S
Rajkhowa
Department of Chemical Sciences, Tezpur University, Napaam, Tezpur, Assam-784028, India. ramesh@tezu.ernet.in.
Ramesh C
RC
Deka
D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology / Q000627:therapeutic use; D055808:Drug Discovery / Q000379:methods*; D054908:Extensively Drug-Resistant Tuberculosis / Q000188:drug therapy / Q000382:microbiology; D006801:Humans; D008962:Models, Theoretical; D015394:Molecular Structure; D009169:Mycobacterium tuberculosis / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D018088:Tuberculosis, Multidrug-Resistant / Q000188:drug therapy* / Q000382:microbiology
D000995:Antitubercular Agents