01938nas a2200217   4500008004100000245016700041210006900208260000800277300001400285490000700299520111000306100002201416700002301438700001901461700002301480700002201503700002401525700001901549700002201568856013001590       2017                        eng d00aSynthesis, biological evaluation, and molecular docking studies of novel 3-aryl-5-(alkyl-thio)-1H-1,2,4-triazoles derivatives targeting Mycobacterium tuberculosis0 aSynthesis biological evaluation and molecular docking studies of  cDEC  a1206-12140 v903 aA small library of new 3-aryl-5-(alkyl-thio)-1H-1,2,4-triazoles was synthesized and screened for the antimycobacterial potency against Mycobacterium tuberculosis H37Ra strain and Mycobacterium bovis BCG both in active and dormant stage. Among the synthesized library, 25 compounds exhibited promising anti-TB activity in the range of IC(50)0.03-5.88g/ml for dormant stage and 20 compounds in the range of 0.03-6.96g/ml for active stage. Their lower toxicity (>100g/ml) and higher selectivity (SI=>10) against all cancer cell lines screened make them interesting compounds with potential antimycobacterial effects. Furthermore, to rationalize the observed biological activity data and to establish a structural basis for inhibition of M.tuberculosis, the molecular docking study was carried out against a potential target MTB CYP121 which revealed a significant correlation between the binding score and biological activity for these compounds. Cytotoxicity and in vivo pharmacokinetic studies suggested that 1,2,4-triazole analogues have an acceptable safety index, in vivo stability and bio-availability.1 aRode, Navnath, D.1 aSonawane, Amol, D.1 aNawale, Laxman1 aKhedkar, Vijay, M.1 aJoshi, Ramesh, A.1 aLikhite, Anjali, P.1 aSarkar, Dhiman1 aJoshi, Rohini, R.  uhttps://library.ncl.res.in/content/synthesis-biological-evaluation-and-molecular-docking-studies-novel-3-aryl-5-alkyl-thio-1h