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dc.contributor.authorSangeeta, G P V-
dc.contributor.authorNagasree, K Purna-
dc.contributor.authorJamullamudi, Risy Namratha-
dc.contributor.authorMuthyala, Murali Krishna Kumar-
dc.identifier.issn0975-0983(Online); 0376-4699(Print)-
dc.description.abstractTB drug development is a formidable challenge at all times. As a part of our anti TB drug development program, we recently identified sertraline as a potential anti TB agent with an MIC-1.6µg/mL against MtbH37Rv. Sertraline is a popular marketed anti-depressant drug, hence we have planned to use the pharmacophoric signature of sertraline for virtual screening of drug database.We have performed shape based virtual screening of Drug Bank 5.0 database using vROCS software. Twenty chemically diverse drug molecules have been selected using Tanimoto COMBO score (TC>1.0). This gives chlormidazole, an obsolete anti-fungal drug as a Hit molecule with TC=1.67 (ranked 6th) and shows excellent anti TB activity (MIC 1.6µg/mL). It has been subjected to lead optimization studies and various chlormidazole analogues have been synthesized (1b-9b). They have been further screened for in vitro anti TB activity studies. Our results have successfully identified chlormidazole (5b) with MIC=1.6 µg/mL which can be repurposed as anti TB drug. Compounds 1b and 4b show selective potent anti TB activity. The compound 8b shows selective antibacterial activity against Staphylococcus aureus (gram+ve) bacteria. Compounds 2b, 3b, 5b and 6b show potent anti TB activity along with antifungal activity against Aspergillus niger. In conclusion, our study has successfully identified potent anti-TB activity in Chlormidazole and its analogues.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-B Vol.57B(10) [October 2018]en_US
dc.subjectShape based virtual screeningen_US
dc.subjectTanimoto combo scoreen_US
dc.subjectMABA assayen_US
dc.subjectMTT assayen_US
dc.subjectAxenic assayen_US
dc.titleComputer assisted drug repurposing: Anti TB activity in non antibioticsen_US
Appears in Collections:IJC-B Vol.57B(10) [October 2018]

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