The hit compounds were analyzed by Cytoscape and Chemmine for physicochemical parameters.

<p>Filtering compounds based Lipinski rule of five druglikeness (A) Molwt cutoff, (B) alogP (C) Hydrogen bond donors and (D) Hydrogen bond acceptors.</p

Work flow.

<p>Small molecule library screening for anti mycobacterial potential, physicochemical properties following medicinal chemistry principles and cytotoxicity identified potential hit scaffolds.</p

Complete analysis of data from screening for antitubercular activity and physico chemical properties of the hit compounds.

<p>Rifampicin and Isoniazid were taken as controls. MIC values for controls against <i>M</i>. <i>smegmatis</i> are Rif-2.43±0.02μM and Inh-11.03±0.05 μM and <i>H37Rv</i> are Rif-0.08±0.01μM and Inh-0.22±0.3 μM.</p

To improve the predictions of druglikeness other filters have been added to the analysis.

<p>The list of identified hit compounds have been filtered based on Veber Rules (A) PSA and (B) Number of rotatable Bonds.</p

Primary screening results.

<p>Using a z-score cutoff of 1.5, 150 compounds were identified actives against mycobacteria. The distribution of the z-score for the primary screen is shown here.</p

Cytotoxic evaluation of the hit compounds.

<p>Doxorubicin was taken as control. TI stands for therapeutic index calculated by IC₅₀/GI₅₀ value against <i>H37Rv</i>.</p

Clustering of actives identified in primary screening.

<p>All hit compounds identified were chemical clustered using pubchem finger prints. (A) The major cluster with five compounds maximum to minor cluster with three compounds and (B) doubles tons are shown here.</p