@article { ISI:000290075500029, title = {Syntheses and biological evaluation of new triazole-spirochromone conjugates as inhibitors of mycobacterium tuberculosis}, journal = {Tetrahedron Letters}, volume = {52}, number = {18}, year = {2011}, month = {MAY}, pages = {2387-2389}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A series of novel 1,2,3-triazole fused spirochromone conjugates have been synthesized bearing both spirochromone moiety as well as a 1,2,3-triazole moiety. Some of the compounds have exhibited potential activity against Mycobacterium tuberculosis (virulent strain H37Rv). In particular 5e proved to be the most potent derivative exhibiting MIC = 0.78 mu g/mL. (C) 2011 Elsevier Ltd. All rights reserved.

}, keywords = {Antitubercular activity, Click chemistry, Mycobacterium tuberculosis, Spirochromones}, issn = {0040-4039}, doi = {10.1016/j.tetlet.2011.02.099}, author = {Muthukrishnan, Murugan and Mujahid, Mohammad and Yogeeswari, P. and Sriram, D.} } @article { ISI:000314693400052, title = {Synthesis and antitubercular activity of amino alcohol fused spirochromone conjugates}, journal = {Bioorganic \& Medicinal Chemistry Letters}, volume = {23}, number = {5}, year = {2013}, month = {MAR}, pages = {1416-1419}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, abstract = {

A series of 21 new amino alcohol fused spirochromone conjugates have been synthesized, characterized with analytical data and evaluated their antimycobacterial activity against Mycobacterium tuberculosis (virulent strain H37Rv) in vitro. Some of the compounds exerted significant inhibition, in particular, compound 4f found to be the most potent derivative exhibiting MIC = 3.13 mu g/mL. (C) 2013 Elsevier Ltd. All rights reserved.

}, keywords = {Amino alcohol, Antitubercular activity, Mycobacterium tuberculosis, Spirochromones}, issn = {0960-894X}, doi = {10.1016/j.bmcl.2012.12.073}, author = {Mujahid, Mohammad and Gonnade, Rajesh G. and Yogeeswari, P. and Sriram, D. and Muthukrishnan, Murugan} } @article { ISI:000360934800002, title = {Pharmacophore and docking based virtual screening of validated mycobacterium tuberculosis targets}, journal = {Combinatorial Chemistry \& High Throughput Screening}, volume = {18}, number = {7}, year = {2015}, month = {AUG}, pages = {624-637}, publisher = {BENTHAM SCIENCE PUBL LTD}, address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES}, abstract = {

Target based virtual screening has surpassed ligand based virtual screening methods in the recent past mainly as it provides more clues regarding intermolecular interactions and takes into consideration the flexible receptor as well. The current methodology describes a computational strategy of predicting Mycobacterium tuberculosis (M. tuberculosis) binders for five well studied targets representing M. tuberculosis proteome encompassing most of the known mechanisms of action. The diversity of the targets was affirmed by their active site analysis and structural studies. The current approach employed pharmacophore searching, docking and clustering techniques in tandem and was validated by enrichment studies using the available Schrodinger data set consisting of 1000 decoys. The application of this methodology was demonstrated by predicting potential molecular targets for fifty newly synthesized compounds. Cross docking studies on the targets were carried out with 4512 known inhibitors utilizing a high performance computing platform to reveal underlying affinity and promiscuity patterns. Optimum binding energy range for all targets as determined by high throughput docking was found to be -3 to -13 kcal/mol.

}, keywords = {Binding energy, docking, Mycobacterium tuberculosis, open source drug discovery (OSDD), pharmacophore, structure based drug design (SBDD)}, issn = {1386-2073}, doi = {10.2174/1386207318666150703112759}, author = {Vyas, Renu and Karthikeyan, Muthukumarasamy and Nainaru, Ganesh and Muthukrishnan, Murugan} }