Īctive TB is diagnosed by evaluating an individual’s medical history, clinical symptoms, (chest) radiography, as well as the microbiologic and molecular identification of M. tuberculosis is able to begin replicating and multiplying to a number that causes disease, manifesting as active TB. Upon a shift in an individual’s immunologic status, M.
When a person is infected with Mycobacterium tuberculosis, the bacilli are thought to persist in a subclinical status with minimal replication, a status in which the bacteria are unable to cause or manifest clinical disease. Tuberculosis (TB) was the most common mycobacterial chronic communicable disease and in 2013, an estimated 9.0 million people developed TB and 1.5 million died from the disease, 360,000 of whom were HIV-positive. This re-emergence is attributed to the fact that TB is co-infected with the human immunodeficiency virus (HIV). In recent time, there is an increasing concern over the re-emergence of tuberculosis (TB) which is an infectious diseases caused by the tubercle bacillus, Mycobacterium tuberculosis (M. Based on validation results, model 4 was chosen as the best of the five models.Īnti-Tuberculosis, Descriptors, GFA, Model Validation, QSAR The generated models showed that constitutional indices, 2D autocorrelations and radial distribution function (RDF) descriptors were important contributors to anti-tuberculosis activity of 1,3-diphenylprop-2-ene-1-one derivatives. Five predictive models were generated by GFA. Internal and external validations as well as Y-randomization tests were employed in model validation. Subsequently, quantum chemical and molecular descriptors were generated and divided into training and test sets by Kennard Stone algorithm. Geometry optimization was achieved at the density functional theory (DFT) level using Becke’s three-parameter Lee-Yang- Parr hybrid functional (B3LYP) in combination with the 6-31G* basis set. In order to gain further insights into the structural requirements for anti-tuberculosis activity by chalcone derivatives of 1,3-diphenylprop-2-ene-1-one, quantitative structure activity relationship (QSAR) was performed using genetic function approximation (GFA).
Received 25 February 2016 accepted 10 March 2016 published 14 March 2016
This work is licensed under the Creative Commons Attribution International License (CC BY). 1Department of Applied Chemistry, Federal University, Dutsin-Ma, NigeriaĢDepartment of Chemistry, Ahmadu Bello University, Zaria, Nigeria
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