AI Article Synopsis
- A planned 3D-pharmacophore mapping for Stf0 inhibitors was conducted, resulting in four refined models from seven generated using DISCOtech.
- The best model (GASP model-1) features various chemical interactions, including hydrogen bond donors/acceptors and hydrophobic points, which were then used for virtual screening from large public and in-house databases.
- After extensive computational analysis and docking, seven potential compounds were identified, with two synthesized and tested for antitubercular activity, leading to the promising finding that IH-45 showed effectiveness in vitro.
Article Abstract
A planned 3D-pharmacophore mapping was carried out on the basis of chemical features associated with known Stf0 inhibitors. Four models (model 1-4) were obtained after GASP (Genetic Algorithm Similarity Program) refinement of seven models (D-1 to D-7) generated by using DISCOtech. The selected GASP model-1 has two hydrogen bond acceptor, two hydrogen bond donor and four hydrophobic points. This model was used for virtual screening (VS) of large public databases along with in house generated knowledge base database. VS followed by docking of selected compounds on Stf0 active site was carried and pose analysis done. Seven hits were identified after all the computational studies, of which 2 hits were synthesized along with their analogs and evaluated for antitubercular activity. IH-45 was found promising after in vitro assay.
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| http://dx.doi.org/10.1016/j.bmcl.2014.11.079 | DOI Listing |
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